Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5276. 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 08-Feb-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ogd13\Comp\OGD diesalder matrixattempt2.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt=(calcfc,ts) freq am1 geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.23003 -1.38586 0.52326 C -0.84969 -1.07675 -0.30116 C -1.44986 0.15619 -0.29722 C -0.96341 1.17944 0.49559 H 0.73663 -2.35776 0.41754 H 0.30822 -0.94267 1.5305 H -0.53864 0.98473 1.49031 H -1.27772 2.21568 0.31789 H -2.20179 0.3812 -1.07135 H -1.17365 -1.80256 -1.06331 C 1.11805 1.16459 -0.25882 C 1.55203 -0.11247 -0.29341 H 2.33209 -0.36026 0.44636 H 1.62955 -0.66683 -1.24312 H 1.39823 1.87248 0.53223 H 0.76287 1.61282 -1.1956 Add virtual bond connecting atoms C12 and C1 Dist= 3.80D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.1011 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.1032 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.009 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3713 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.1012 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.1024 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.099 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0973 calculate D2E/DX2 analytically ! ! R11 R(11,12) 1.3492 calculate D2E/DX2 analytically ! ! R12 R(11,15) 1.0979 calculate D2E/DX2 analytically ! ! R13 R(11,16) 1.0976 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.1032 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.1024 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 119.7083 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 120.4019 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 97.4 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 114.1827 calculate D2E/DX2 analytically ! ! A5 A(5,1,12) 102.5733 calculate D2E/DX2 analytically ! ! A6 A(6,1,12) 94.0067 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.4787 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 119.4269 calculate D2E/DX2 analytically ! ! A9 A(3,2,10) 117.7656 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.8641 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 118.6877 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 119.4396 calculate D2E/DX2 analytically ! ! A13 A(3,4,7) 121.5871 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 120.3419 calculate D2E/DX2 analytically ! ! A15 A(7,4,8) 115.124 calculate D2E/DX2 analytically ! ! A16 A(12,11,15) 123.1382 calculate D2E/DX2 analytically ! ! A17 A(12,11,16) 117.9539 calculate D2E/DX2 analytically ! ! A18 A(15,11,16) 115.7371 calculate D2E/DX2 analytically ! ! A19 A(1,12,11) 112.2008 calculate D2E/DX2 analytically ! ! A20 A(1,12,13) 92.885 calculate D2E/DX2 analytically ! ! A21 A(1,12,14) 94.458 calculate D2E/DX2 analytically ! ! A22 A(11,12,13) 115.0133 calculate D2E/DX2 analytically ! ! A23 A(11,12,14) 121.3774 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 114.5197 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -174.3536 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,10) -1.089 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 33.8084 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,10) -152.927 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -65.2764 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,10) 107.9882 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,11) 57.5403 calculate D2E/DX2 analytically ! ! D8 D(2,1,12,13) 176.0841 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,14) -69.0356 calculate D2E/DX2 analytically ! ! D10 D(5,1,12,11) -179.7084 calculate D2E/DX2 analytically ! ! D11 D(5,1,12,13) -61.1646 calculate D2E/DX2 analytically ! ! D12 D(5,1,12,14) 53.7157 calculate D2E/DX2 analytically ! ! D13 D(6,1,12,11) -63.8363 calculate D2E/DX2 analytically ! ! D14 D(6,1,12,13) 54.7076 calculate D2E/DX2 analytically ! ! D15 D(6,1,12,14) 169.5878 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 2.9174 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,9) 171.365 calculate D2E/DX2 analytically ! ! D18 D(10,2,3,4) -170.4533 calculate D2E/DX2 analytically ! ! D19 D(10,2,3,9) -2.0057 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,7) -35.5978 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,8) 164.7751 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,7) 156.0403 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,8) -3.5868 calculate D2E/DX2 analytically ! ! D24 D(15,11,12,1) 95.7117 calculate D2E/DX2 analytically ! ! D25 D(15,11,12,13) -8.79 calculate D2E/DX2 analytically ! ! D26 D(15,11,12,14) -153.9708 calculate D2E/DX2 analytically ! ! D27 D(16,11,12,1) -105.2954 calculate D2E/DX2 analytically ! ! D28 D(16,11,12,13) 150.203 calculate D2E/DX2 analytically ! ! D29 D(16,11,12,14) 5.0222 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.230032 -1.385860 0.523259 2 6 0 -0.849691 -1.076750 -0.301164 3 6 0 -1.449865 0.156189 -0.297224 4 6 0 -0.963413 1.179439 0.495595 5 1 0 0.736630 -2.357763 0.417541 6 1 0 0.308217 -0.942669 1.530499 7 1 0 -0.538644 0.984735 1.490313 8 1 0 -1.277718 2.215678 0.317890 9 1 0 -2.201788 0.381203 -1.071354 10 1 0 -1.173652 -1.802560 -1.063308 11 6 0 1.118045 1.164593 -0.258823 12 6 0 1.552033 -0.112469 -0.293409 13 1 0 2.332089 -0.360258 0.446357 14 1 0 1.629546 -0.666830 -1.243117 15 1 0 1.398229 1.872478 0.532231 16 1 0 0.762868 1.612825 -1.195602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393207 0.000000 3 C 2.423461 1.371263 0.000000 4 C 2.829458 2.395443 1.382836 0.000000 5 H 1.101097 2.161931 3.407581 3.925307 0.000000 6 H 1.103206 2.171110 2.763858 2.681680 1.850596 7 H 2.673158 2.748793 2.170737 1.099001 3.734897 8 H 3.909803 3.377353 2.156268 1.097341 4.998389 9 H 3.402800 2.132366 1.102405 2.150832 4.284045 10 H 2.158972 1.101187 2.121291 3.371452 2.479988 11 C 2.811589 2.982850 2.759079 2.214009 3.606929 12 C 2.009020 2.588084 3.013898 2.935817 2.492324 13 H 2.340175 3.346023 3.888805 3.637778 2.556628 14 H 2.365529 2.683640 3.324883 3.627019 2.532654 15 H 3.461435 3.800742 3.427139 2.461503 4.283201 16 H 3.497214 3.261009 2.797330 2.455202 4.285847 6 7 8 9 10 6 H 0.000000 7 H 2.105629 0.000000 8 H 3.736410 1.853652 0.000000 9 H 3.849986 3.113267 2.479758 0.000000 10 H 3.108565 3.833174 4.250267 2.413700 0.000000 11 C 2.880633 2.415874 2.679004 3.506451 3.834457 12 C 2.358591 2.959130 3.715029 3.865240 3.298258 13 H 2.368675 3.337657 4.436514 4.838310 4.080384 14 H 3.084630 3.860097 4.381527 3.975801 3.029873 15 H 3.179577 2.336125 2.706366 4.213728 4.760905 16 H 3.764157 3.050011 2.611145 3.212711 3.928417 11 12 13 14 15 11 C 0.000000 12 C 1.349232 0.000000 13 H 2.072764 1.103241 0.000000 14 H 2.141162 1.102393 1.855229 0.000000 15 H 1.097894 2.155308 2.421690 3.107001 0.000000 16 H 1.097550 2.100802 3.008578 2.439306 1.859169 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 -0.234556 1.392873 0.546115 2 6 0 0.838323 1.092029 -0.290215 3 6 0 1.443226 -0.138577 -0.298200 4 6 0 0.968384 -1.167609 0.494173 5 1 0 -0.745872 2.363315 0.450127 6 1 0 -0.301303 0.944412 1.551844 7 1 0 0.552507 -0.979470 1.493899 8 1 0 1.284924 -2.201731 0.308290 9 1 0 2.188487 -0.356847 -1.080658 10 1 0 1.152118 1.822845 -1.051826 11 6 0 -1.120312 -1.157111 -0.240046 12 6 0 -1.559502 0.118413 -0.264087 13 1 0 -2.333314 0.359518 0.484394 14 1 0 -1.648315 0.677154 -1.210233 15 1 0 -1.390121 -1.869976 0.550143 16 1 0 -0.772492 -1.599330 -1.182426 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4556867 3.8817229 2.5003454 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.7002002423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.116658469277 A.U. after 15 cycles NFock= 14 Conv=0.14D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.74D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.75D-03 Max=4.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.34D-04 Max=8.14D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.64D-04 Max=1.38D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.49D-05 Max=1.53D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.24D-06 Max=4.06D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.20D-07 Max=7.63D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.20D-07 Max=1.45D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=1.95D-08 Max=1.60D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=1.24D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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 -- -1.37583 -1.18652 -1.10141 -0.89800 -0.80278 Alpha occ. eigenvalues -- -0.68376 -0.61939 -0.58832 -0.53226 -0.51344 Alpha occ. eigenvalues -- -0.49542 -0.47478 -0.45354 -0.44044 -0.42136 Alpha occ. eigenvalues -- -0.33846 -0.31230 Alpha virt. eigenvalues -- 0.01601 0.04260 0.10960 0.15226 0.15285 Alpha virt. eigenvalues -- 0.16167 0.16442 0.16961 0.17065 0.18757 Alpha virt. eigenvalues -- 0.18893 0.19141 0.20491 0.20606 0.21128 Alpha virt. eigenvalues -- 0.22078 0.22280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.149873 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.173380 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.157950 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.179582 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.897603 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892255 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.889695 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.896823 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.879144 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.880373 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.226289 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.194702 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.903452 0.000000 0.000000 0.000000 14 H 0.000000 0.892022 0.000000 0.000000 15 H 0.000000 0.000000 0.890500 0.000000 16 H 0.000000 0.000000 0.000000 0.896359 Mulliken charges: 1 1 C -0.149873 2 C -0.173380 3 C -0.157950 4 C -0.179582 5 H 0.102397 6 H 0.107745 7 H 0.110305 8 H 0.103177 9 H 0.120856 10 H 0.119627 11 C -0.226289 12 C -0.194702 13 H 0.096548 14 H 0.107978 15 H 0.109500 16 H 0.103641 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.060270 2 C -0.053753 3 C -0.037094 4 C 0.033901 11 C -0.013147 12 C 0.009824 APT charges: 1 1 C -0.149873 2 C -0.173380 3 C -0.157950 4 C -0.179582 5 H 0.102397 6 H 0.107745 7 H 0.110305 8 H 0.103177 9 H 0.120856 10 H 0.119627 11 C -0.226289 12 C -0.194702 13 H 0.096548 14 H 0.107978 15 H 0.109500 16 H 0.103641 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.060270 2 C -0.053753 3 C -0.037094 4 C 0.033901 11 C -0.013147 12 C 0.009824 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5443 Y= -0.0819 Z= 0.1544 Tot= 0.5717 N-N= 1.427002002423D+02 E-N=-2.412478320518D+02 KE=-2.144326276813D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 56.600 -2.549 61.562 -5.704 -3.334 28.696 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083696 0.004314717 -0.004237039 2 6 0.002767804 -0.030355252 0.004640823 3 6 -0.005535349 0.024360732 -0.001070724 4 6 0.007302557 0.002924468 -0.001890922 5 1 -0.000268038 0.000877670 -0.000822507 6 1 0.000057838 -0.000133135 -0.000567886 7 1 0.000469455 0.000136935 -0.000248390 8 1 -0.000339992 0.000059260 0.000337349 9 1 -0.000748734 0.000679495 -0.000128555 10 1 0.001653092 -0.002127974 -0.001153415 11 6 -0.030743896 0.043198094 -0.004115547 12 6 0.026166189 -0.041502952 0.008167494 13 1 0.002455046 -0.007524884 0.001609501 14 1 -0.001206636 0.000401651 -0.000463133 15 1 0.000659020 -0.000884007 0.000464529 16 1 -0.002604661 0.005575184 -0.000521577 ------------------------------------------------------------------- Cartesian Forces: Max 0.043198094 RMS 0.012160939 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.055735468 RMS 0.009355415 Search for a saddle point. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.26418 0.00479 0.01208 0.01465 0.02028 Eigenvalues --- 0.02050 0.02770 0.03537 0.03816 0.03965 Eigenvalues --- 0.04271 0.04469 0.04952 0.05758 0.06730 Eigenvalues --- 0.08608 0.09304 0.10139 0.10445 0.11581 Eigenvalues --- 0.11989 0.12379 0.12825 0.14204 0.17003 Eigenvalues --- 0.26564 0.30330 0.34369 0.34422 0.34971 Eigenvalues --- 0.35380 0.35460 0.36758 0.36798 0.37287 Eigenvalues --- 0.37376 0.38084 0.47308 0.70285 0.71728 Eigenvalues --- 0.90870 1.14870 Eigenvectors required to have negative eigenvalues: R4 R11 R7 D20 D28 1 0.60766 -0.25512 -0.23581 0.23092 0.20330 R5 R1 D26 D22 A7 1 0.20301 -0.19596 -0.19048 0.17016 0.16232 RFO step: Lambda0=2.593250346D-03 Lambda=-1.12632682D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03959354 RMS(Int)= 0.00133707 Iteration 2 RMS(Cart)= 0.00139993 RMS(Int)= 0.00059977 Iteration 3 RMS(Cart)= 0.00000360 RMS(Int)= 0.00059977 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63278 -0.00556 0.00000 -0.01999 -0.01999 2.61279 R2 2.08077 -0.00082 0.00000 -0.00391 -0.00391 2.07686 R3 2.08476 -0.00057 0.00000 -0.00412 -0.00412 2.08063 R4 3.79650 -0.00603 0.00000 0.16171 0.16171 3.95820 R5 2.59131 0.02481 0.00000 0.04654 0.04654 2.63785 R6 2.08094 0.00171 0.00000 0.00069 0.00069 2.08163 R7 2.61318 0.00389 0.00000 -0.00369 -0.00369 2.60949 R8 2.08324 0.00074 0.00000 -0.00034 -0.00034 2.08290 R9 2.07681 -0.00007 0.00000 0.00220 0.00220 2.07901 R10 2.07367 0.00010 0.00000 0.00199 0.00199 2.07567 R11 2.54968 0.05574 0.00000 0.05812 0.05812 2.60780 R12 2.07472 -0.00007 0.00000 0.00262 0.00262 2.07734 R13 2.07407 0.00356 0.00000 0.00298 0.00298 2.07705 R14 2.08482 0.00451 0.00000 -0.00376 -0.00376 2.08106 R15 2.08322 0.00011 0.00000 -0.00538 -0.00538 2.07784 A1 2.08930 0.00179 0.00000 0.00482 0.00462 2.09392 A2 2.10141 0.00059 0.00000 0.01226 0.01209 2.11350 A3 1.69995 -0.01159 0.00000 0.01863 0.01875 1.71870 A4 1.99286 -0.00052 0.00000 0.00779 0.00661 1.99947 A5 1.79024 0.01155 0.00000 -0.01293 -0.01300 1.77724 A6 1.64073 -0.00348 0.00000 -0.06087 -0.06089 1.57983 A7 2.13766 -0.01702 0.00000 -0.02433 -0.02473 2.11293 A8 2.08439 0.00676 0.00000 0.00906 0.00866 2.09305 A9 2.05540 0.00964 0.00000 0.01013 0.00973 2.06512 A10 2.10948 -0.00569 0.00000 0.00849 0.00843 2.11791 A11 2.07149 0.00368 0.00000 -0.00666 -0.00672 2.06477 A12 2.08461 0.00132 0.00000 0.00157 0.00151 2.08613 A13 2.12210 0.00022 0.00000 -0.00208 -0.00222 2.11988 A14 2.10036 -0.00001 0.00000 -0.00323 -0.00336 2.09700 A15 2.00929 -0.00018 0.00000 -0.00381 -0.00396 2.00534 A16 2.14917 -0.00493 0.00000 -0.04671 -0.04687 2.10230 A17 2.05868 0.00793 0.00000 0.03847 0.03831 2.09700 A18 2.01999 -0.00262 0.00000 -0.00333 -0.00351 2.01649 A19 1.95827 -0.02074 0.00000 -0.03691 -0.03686 1.92141 A20 1.62115 0.00339 0.00000 -0.03926 -0.03784 1.58331 A21 1.64860 0.00835 0.00000 -0.03010 -0.03133 1.61727 A22 2.00736 0.00796 0.00000 0.07293 0.07148 2.07884 A23 2.11843 0.00039 0.00000 -0.02032 -0.02307 2.09536 A24 1.99875 -0.00275 0.00000 0.01044 0.00837 2.00712 D1 -3.04304 0.00836 0.00000 0.06637 0.06641 -2.97664 D2 -0.01901 0.00275 0.00000 0.01473 0.01479 -0.00422 D3 0.59007 0.00419 0.00000 0.00690 0.00677 0.59684 D4 -2.66908 -0.00142 0.00000 -0.04474 -0.04485 -2.71393 D5 -1.13929 0.01529 0.00000 0.06457 0.06463 -1.07466 D6 1.88475 0.00968 0.00000 0.01293 0.01302 1.89776 D7 1.00427 -0.00401 0.00000 -0.03949 -0.03941 0.96486 D8 3.07325 0.00075 0.00000 0.01224 0.01230 3.08555 D9 -1.20490 -0.00088 0.00000 0.01571 0.01557 -1.18933 D10 -3.13650 -0.00269 0.00000 -0.03170 -0.03193 3.11475 D11 -1.06752 0.00206 0.00000 0.02003 0.01978 -1.04774 D12 0.93752 0.00043 0.00000 0.02350 0.02304 0.96056 D13 -1.11415 -0.00206 0.00000 -0.04315 -0.04276 -1.15691 D14 0.95483 0.00269 0.00000 0.00858 0.00895 0.96378 D15 2.95987 0.00106 0.00000 0.01204 0.01221 2.97207 D16 0.05092 0.00316 0.00000 -0.03952 -0.03949 0.01143 D17 2.99088 -0.00058 0.00000 -0.02016 -0.02018 2.97071 D18 -2.97497 0.00882 0.00000 0.01132 0.01134 -2.96363 D19 -0.03501 0.00508 0.00000 0.03068 0.03065 -0.00435 D20 -0.62130 -0.00128 0.00000 0.01467 0.01472 -0.60658 D21 2.87587 -0.00136 0.00000 0.04591 0.04591 2.92178 D22 2.72342 0.00223 0.00000 -0.00390 -0.00391 2.71951 D23 -0.06260 0.00215 0.00000 0.02734 0.02729 -0.03531 D24 1.67048 0.00024 0.00000 0.04622 0.04520 1.71568 D25 -0.15341 0.00393 0.00000 0.07664 0.07763 -0.07578 D26 -2.68730 -0.00490 0.00000 -0.03727 -0.03729 -2.72459 D27 -1.83775 0.00106 0.00000 0.00956 0.00857 -1.82918 D28 2.62154 0.00476 0.00000 0.03997 0.04100 2.66254 D29 0.08765 -0.00408 0.00000 -0.07393 -0.07392 0.01373 Item Value Threshold Converged? Maximum Force 0.055735 0.000450 NO RMS Force 0.009355 0.000300 NO Maximum Displacement 0.098087 0.001800 NO RMS Displacement 0.039824 0.001200 NO Predicted change in Energy=-4.777331D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198667 -1.421287 0.529558 2 6 0 -0.877015 -1.121076 -0.285577 3 6 0 -1.431519 0.159823 -0.303735 4 6 0 -0.919557 1.175411 0.479409 5 1 0 0.719472 -2.382801 0.419484 6 1 0 0.311958 -0.949985 1.518138 7 1 0 -0.505905 0.976580 1.479271 8 1 0 -1.227004 2.215310 0.304589 9 1 0 -2.175174 0.396366 -1.082146 10 1 0 -1.208127 -1.844751 -1.047205 11 6 0 1.081029 1.198951 -0.266119 12 6 0 1.588249 -0.084253 -0.288195 13 1 0 2.335339 -0.378044 0.465659 14 1 0 1.641421 -0.639159 -1.235959 15 1 0 1.363948 1.896165 0.535301 16 1 0 0.717136 1.664730 -1.192788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382629 0.000000 3 C 2.419048 1.395889 0.000000 4 C 2.827681 2.420923 1.380884 0.000000 5 H 1.099029 2.153562 3.408041 3.918021 0.000000 6 H 1.101024 2.167099 2.755106 2.667002 1.850966 7 H 2.673601 2.766328 2.168632 1.100167 3.729630 8 H 3.912542 3.406209 2.153349 1.098396 4.994457 9 H 3.396553 2.149970 1.102224 2.149869 4.284581 10 H 2.155127 1.101553 2.149643 3.396351 2.481192 11 C 2.877032 3.035925 2.719209 2.135114 3.664659 12 C 2.094592 2.674422 3.029655 2.909478 2.557128 13 H 2.378614 3.381666 3.882072 3.606628 2.575308 14 H 2.410458 2.734591 3.309134 3.576836 2.575028 15 H 3.516162 3.847011 3.396101 2.395205 4.328777 16 H 3.571944 3.335426 2.769816 2.390489 4.356827 6 7 8 9 10 6 H 0.000000 7 H 2.093337 0.000000 8 H 3.722929 1.853190 0.000000 9 H 3.841870 3.111907 2.476008 0.000000 10 H 3.113239 3.851766 4.279229 2.441108 0.000000 11 C 2.897062 2.369429 2.585674 3.451507 3.887731 12 C 2.375131 2.938500 3.683074 3.876171 3.390452 13 H 2.351361 3.306824 4.409276 4.831163 4.122637 14 H 3.073944 3.820221 4.330028 3.957571 3.099839 15 H 3.189549 2.287590 2.620709 4.170242 4.807738 16 H 3.788143 3.018158 2.514947 3.160134 4.005532 11 12 13 14 15 11 C 0.000000 12 C 1.379990 0.000000 13 H 2.143760 1.101250 0.000000 14 H 2.152505 1.099547 1.856126 0.000000 15 H 1.099283 2.156504 2.473959 3.105192 0.000000 16 H 1.099128 2.153153 3.089005 2.482755 1.859628 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 0.239313 1.429433 0.529946 2 6 0 1.170191 0.813123 -0.285708 3 6 0 1.314384 -0.575280 -0.292939 4 6 0 0.525926 -1.383546 0.501969 5 1 0 0.030578 2.501994 0.412022 6 1 0 -0.004188 1.022336 1.523541 7 1 0 0.197212 -1.061171 1.501163 8 1 0 0.505867 -2.469222 0.336501 9 1 0 1.947905 -1.030843 -1.071407 10 1 0 1.698630 1.397453 -1.055596 11 6 0 -1.393956 -0.811557 -0.236673 12 6 0 -1.492602 0.564503 -0.269853 13 1 0 -2.112361 1.075491 0.483502 14 1 0 -1.382526 1.101679 -1.222916 15 1 0 -1.868238 -1.384782 0.572582 16 1 0 -1.192409 -1.372983 -1.159854 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760297 3.8832331 2.4693705 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3327415525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ogd13\Comp\OGD diesalder matrixattempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988172 0.006855 0.001965 0.153181 Ang= 17.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111866231707 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 1.0052 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 0.001187551 -0.000221343 -0.000607239 2 6 -0.002269129 -0.001092714 0.000904125 3 6 -0.000815146 0.000903242 -0.001494528 4 6 0.001855975 0.000372063 -0.000028575 5 1 0.000207396 -0.000007319 -0.000306771 6 1 0.000282785 0.000213263 -0.000071706 7 1 -0.000401228 -0.000093374 0.000337123 8 1 -0.000714943 0.000039022 0.000406503 9 1 0.000000205 0.000043222 -0.000000105 10 1 0.000310364 -0.000306738 0.000052669 11 6 -0.005221484 0.003483163 -0.000251690 12 6 0.004654126 -0.002590688 0.001587112 13 1 -0.000290486 -0.001187756 0.000363155 14 1 -0.000572632 -0.000358517 -0.000192172 15 1 0.001198311 0.000293084 -0.000313379 16 1 0.000588337 0.000511389 -0.000384523 ------------------------------------------------------------------- Cartesian Forces: Max 0.005221484 RMS 0.001388625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005234217 RMS 0.000842346 Search for a saddle point. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.26082 0.00465 0.01206 0.01544 0.02040 Eigenvalues --- 0.02068 0.02833 0.03534 0.03816 0.03958 Eigenvalues --- 0.04283 0.04493 0.04946 0.05753 0.06720 Eigenvalues --- 0.08597 0.09242 0.10080 0.10448 0.11578 Eigenvalues --- 0.11983 0.12342 0.12830 0.14172 0.17007 Eigenvalues --- 0.26514 0.30296 0.34370 0.34422 0.34972 Eigenvalues --- 0.35378 0.35459 0.36759 0.36798 0.37287 Eigenvalues --- 0.37374 0.38067 0.47282 0.70275 0.71218 Eigenvalues --- 0.90857 1.14820 Eigenvectors required to have negative eigenvalues: R4 R11 R7 D20 D28 1 -0.60077 0.25353 0.23678 -0.23274 -0.20509 R5 R1 D26 D22 A7 1 -0.20434 0.19547 0.19222 -0.17191 -0.16496 RFO step: Lambda0=1.280222562D-05 Lambda=-3.98015956D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02118631 RMS(Int)= 0.00027486 Iteration 2 RMS(Cart)= 0.00048791 RMS(Int)= 0.00010439 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00010439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61279 0.00145 0.00000 -0.00090 -0.00090 2.61189 R2 2.07686 0.00014 0.00000 -0.00033 -0.00033 2.07653 R3 2.08063 0.00006 0.00000 -0.00062 -0.00062 2.08001 R4 3.95820 0.00002 0.00000 0.04232 0.04232 4.00052 R5 2.63785 0.00120 0.00000 0.00283 0.00283 2.64068 R6 2.08163 0.00007 0.00000 0.00045 0.00045 2.08208 R7 2.60949 0.00091 0.00000 0.00259 0.00259 2.61208 R8 2.08290 0.00001 0.00000 -0.00085 -0.00085 2.08205 R9 2.07901 0.00017 0.00000 0.00113 0.00113 2.08015 R10 2.07567 0.00017 0.00000 0.00094 0.00094 2.07661 R11 2.60780 0.00523 0.00000 0.00650 0.00650 2.61431 R12 2.07734 0.00027 0.00000 0.00161 0.00161 2.07896 R13 2.07705 0.00035 0.00000 0.00108 0.00108 2.07813 R14 2.08106 0.00037 0.00000 -0.00204 -0.00204 2.07902 R15 2.07784 0.00032 0.00000 0.00005 0.00005 2.07789 A1 2.09392 -0.00020 0.00000 0.00064 0.00062 2.09454 A2 2.11350 -0.00011 0.00000 0.00331 0.00332 2.11682 A3 1.71870 0.00193 0.00000 0.00893 0.00894 1.72764 A4 1.99947 0.00021 0.00000 0.00312 0.00298 2.00245 A5 1.77724 -0.00080 0.00000 -0.00438 -0.00439 1.77285 A6 1.57983 -0.00101 0.00000 -0.02262 -0.02262 1.55721 A7 2.11293 -0.00011 0.00000 0.00170 0.00170 2.11463 A8 2.09305 -0.00043 0.00000 -0.00524 -0.00525 2.08781 A9 2.06512 0.00049 0.00000 0.00255 0.00254 2.06767 A10 2.11791 -0.00070 0.00000 -0.00386 -0.00386 2.11405 A11 2.06477 0.00041 0.00000 0.00225 0.00224 2.06701 A12 2.08613 0.00034 0.00000 0.00234 0.00234 2.08846 A13 2.11988 -0.00024 0.00000 -0.00427 -0.00440 2.11547 A14 2.09700 -0.00018 0.00000 -0.00295 -0.00309 2.09391 A15 2.00534 0.00004 0.00000 -0.00282 -0.00297 2.00236 A16 2.10230 -0.00070 0.00000 -0.00879 -0.00911 2.09318 A17 2.09700 0.00023 0.00000 -0.00297 -0.00329 2.09371 A18 2.01649 0.00005 0.00000 -0.00426 -0.00461 2.01188 A19 1.92141 0.00047 0.00000 -0.00235 -0.00234 1.91907 A20 1.58331 -0.00085 0.00000 -0.01262 -0.01256 1.57075 A21 1.61727 -0.00055 0.00000 -0.02395 -0.02401 1.59326 A22 2.07884 0.00094 0.00000 0.01546 0.01531 2.09415 A23 2.09536 -0.00041 0.00000 -0.00211 -0.00240 2.09296 A24 2.00712 -0.00013 0.00000 0.00502 0.00462 2.01174 D1 -2.97664 0.00006 0.00000 0.02247 0.02247 -2.95417 D2 -0.00422 -0.00021 0.00000 0.01585 0.01586 0.01165 D3 0.59684 0.00027 0.00000 0.00272 0.00270 0.59954 D4 -2.71393 0.00000 0.00000 -0.00390 -0.00391 -2.71783 D5 -1.07466 0.00030 0.00000 0.02331 0.02331 -1.05135 D6 1.89776 0.00002 0.00000 0.01669 0.01671 1.91447 D7 0.96486 -0.00067 0.00000 -0.03968 -0.03966 0.92520 D8 3.08555 0.00010 0.00000 -0.02888 -0.02896 3.05660 D9 -1.18933 -0.00010 0.00000 -0.02543 -0.02540 -1.21473 D10 3.11475 -0.00046 0.00000 -0.03728 -0.03728 3.07747 D11 -1.04774 0.00030 0.00000 -0.02647 -0.02658 -1.07432 D12 0.96056 0.00011 0.00000 -0.02302 -0.02302 0.93753 D13 -1.15691 -0.00057 0.00000 -0.03988 -0.03980 -1.19671 D14 0.96378 0.00019 0.00000 -0.02908 -0.02910 0.93468 D15 2.97207 0.00000 0.00000 -0.02562 -0.02554 2.94653 D16 0.01143 -0.00055 0.00000 -0.00962 -0.00963 0.00180 D17 2.97071 -0.00024 0.00000 -0.00478 -0.00479 2.96591 D18 -2.96363 -0.00019 0.00000 -0.00237 -0.00236 -2.96599 D19 -0.00435 0.00012 0.00000 0.00247 0.00248 -0.00188 D20 -0.60658 -0.00027 0.00000 -0.00150 -0.00148 -0.60806 D21 2.92178 0.00088 0.00000 0.02968 0.02966 2.95144 D22 2.71951 -0.00060 0.00000 -0.00638 -0.00635 2.71316 D23 -0.03531 0.00056 0.00000 0.02481 0.02479 -0.01052 D24 1.71568 0.00082 0.00000 0.05730 0.05723 1.77291 D25 -0.07578 0.00111 0.00000 0.06687 0.06689 -0.00889 D26 -2.72459 0.00023 0.00000 0.02395 0.02387 -2.70072 D27 -1.82918 -0.00038 0.00000 0.01055 0.01056 -1.81862 D28 2.66254 -0.00009 0.00000 0.02012 0.02023 2.68276 D29 0.01373 -0.00097 0.00000 -0.02280 -0.02279 -0.00906 Item Value Threshold Converged? Maximum Force 0.005234 0.000450 NO RMS Force 0.000842 0.000300 NO Maximum Displacement 0.066424 0.001800 NO RMS Displacement 0.021254 0.001200 NO Predicted change in Energy=-1.976827D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.190327 -1.433214 0.522825 2 6 0 -0.888189 -1.124689 -0.284614 3 6 0 -1.432088 0.162358 -0.303997 4 6 0 -0.908369 1.171296 0.482375 5 1 0 0.714135 -2.391073 0.397893 6 1 0 0.317706 -0.964075 1.510355 7 1 0 -0.499707 0.960978 1.482598 8 1 0 -1.227007 2.211191 0.325354 9 1 0 -2.175786 0.405921 -1.079561 10 1 0 -1.224444 -1.848452 -1.044245 11 6 0 1.072588 1.208079 -0.276972 12 6 0 1.600739 -0.070566 -0.274394 13 1 0 2.323616 -0.365325 0.500808 14 1 0 1.659402 -0.641592 -1.212236 15 1 0 1.369870 1.926342 0.501503 16 1 0 0.720126 1.654800 -1.218007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382151 0.000000 3 C 2.421098 1.397387 0.000000 4 C 2.827055 2.420791 1.382251 0.000000 5 H 1.098853 2.153367 3.408656 3.915372 0.000000 6 H 1.100696 2.168385 2.760889 2.668299 1.852310 7 H 2.670105 2.761152 2.167729 1.100766 3.726425 8 H 3.915293 3.408072 2.153105 1.098893 4.995411 9 H 3.398315 2.152351 1.101775 2.152159 4.284588 10 H 2.151676 1.101790 2.152775 3.398434 2.476346 11 C 2.897324 3.047378 2.714345 2.121828 3.679379 12 C 2.116986 2.702969 3.041903 2.900094 2.573478 13 H 2.385748 3.392523 3.877044 3.578725 2.589339 14 H 2.407340 2.753922 3.320925 3.570955 2.558657 15 H 3.560673 3.876287 3.407557 2.400174 4.368157 16 H 3.584273 3.344168 2.773955 2.403554 4.356633 6 7 8 9 10 6 H 0.000000 7 H 2.091594 0.000000 8 H 3.724606 1.852353 0.000000 9 H 3.847345 3.111589 2.476483 0.000000 10 H 3.112288 3.847477 4.284450 2.447141 0.000000 11 C 2.912497 2.372606 2.580149 3.440863 3.899673 12 C 2.372733 2.926257 3.682698 3.890690 3.425669 13 H 2.324082 3.270190 4.390460 4.830838 4.144344 14 H 3.052318 3.806851 4.339806 3.977883 3.130703 15 H 3.237181 2.321593 2.618385 4.169307 4.834137 16 H 3.803211 3.043460 2.546147 3.156766 4.010526 11 12 13 14 15 11 C 0.000000 12 C 1.383431 0.000000 13 H 2.155368 1.100169 0.000000 14 H 2.154148 1.099573 1.857963 0.000000 15 H 1.100137 2.154752 2.482210 3.100809 0.000000 16 H 1.099698 2.154709 3.099421 2.481066 1.858123 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 0.379058 1.412425 0.518106 2 6 0 1.250195 0.703177 -0.287145 3 6 0 1.256544 -0.694192 -0.290532 4 6 0 0.390091 -1.414597 0.510028 5 1 0 0.263546 2.496618 0.381496 6 1 0 0.087556 1.039870 1.511967 7 1 0 0.100656 -1.051680 1.508127 8 1 0 0.282765 -2.498733 0.366162 9 1 0 1.843901 -1.214211 -1.064161 10 1 0 1.834032 1.232900 -1.056865 11 6 0 -1.457422 -0.694521 -0.245181 12 6 0 -1.452584 0.688837 -0.258514 13 1 0 -2.001019 1.248079 0.514039 14 1 0 -1.293221 1.227621 -1.203700 15 1 0 -2.003045 -1.233958 0.543239 16 1 0 -1.310464 -1.253280 -1.180877 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3744128 3.8600367 2.4568374 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2021858022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ogd13\Comp\OGD diesalder matrixattempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998986 0.002121 -0.000066 0.044969 Ang= 5.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111668303657 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 1.0052 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 0.000427285 0.000271076 -0.000558868 2 6 -0.000494711 -0.000038237 0.000314863 3 6 0.000337135 -0.000042871 -0.000017047 4 6 0.000287418 0.000039545 -0.000197056 5 1 -0.000048474 -0.000073793 -0.000002168 6 1 0.000015860 0.000028460 -0.000012015 7 1 0.000187173 0.000059329 -0.000114280 8 1 0.000116970 0.000001782 -0.000043071 9 1 0.000007700 -0.000005730 -0.000007356 10 1 -0.000019351 0.000066240 -0.000046448 11 6 -0.000333169 -0.000205251 0.000029627 12 6 0.000030207 0.000103699 0.000332450 13 1 0.000040724 0.000002335 0.000090269 14 1 -0.000053455 -0.000146019 0.000011521 15 1 -0.000296722 -0.000021839 0.000086575 16 1 -0.000204590 -0.000038726 0.000133004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000558868 RMS 0.000188366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002035846 RMS 0.000529570 Search for a saddle point. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.25851 0.00375 0.01207 0.01567 0.02041 Eigenvalues --- 0.02091 0.02790 0.03530 0.03794 0.03961 Eigenvalues --- 0.04250 0.04478 0.04937 0.05746 0.06734 Eigenvalues --- 0.08584 0.09217 0.10059 0.10445 0.11576 Eigenvalues --- 0.11979 0.12352 0.12837 0.14157 0.16993 Eigenvalues --- 0.26489 0.30176 0.34369 0.34420 0.34964 Eigenvalues --- 0.35370 0.35458 0.36759 0.36798 0.37286 Eigenvalues --- 0.37372 0.38050 0.47270 0.70278 0.71109 Eigenvalues --- 0.90824 1.14737 Eigenvectors required to have negative eigenvalues: R4 R11 R7 D20 R5 1 0.58863 -0.25517 -0.23787 0.23376 0.20388 D28 D26 R1 D22 D5 1 0.20080 -0.19838 -0.19531 0.17442 -0.16805 RFO step: Lambda0=1.286626220D-05 Lambda=-3.77540030D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00844942 RMS(Int)= 0.00003189 Iteration 2 RMS(Cart)= 0.00006653 RMS(Int)= 0.00000300 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61189 -0.00025 0.00000 -0.00093 -0.00093 2.61096 R2 2.07653 0.00004 0.00000 0.00002 0.00002 2.07656 R3 2.08001 0.00000 0.00000 0.00006 0.00006 2.08008 R4 4.00052 -0.00100 0.00000 0.00759 0.00759 4.00811 R5 2.64068 -0.00031 0.00000 0.00044 0.00044 2.64112 R6 2.08208 -0.00001 0.00000 0.00009 0.00009 2.08217 R7 2.61208 0.00010 0.00000 -0.00077 -0.00077 2.61130 R8 2.08205 0.00000 0.00000 0.00016 0.00016 2.08221 R9 2.08015 -0.00005 0.00000 0.00006 0.00006 2.08020 R10 2.07661 -0.00003 0.00000 0.00000 0.00000 2.07661 R11 2.61431 0.00007 0.00000 -0.00076 -0.00076 2.61355 R12 2.07896 -0.00003 0.00000 0.00014 0.00014 2.07910 R13 2.07813 -0.00006 0.00000 0.00002 0.00002 2.07814 R14 2.07902 0.00009 0.00000 0.00002 0.00002 2.07904 R15 2.07789 0.00006 0.00000 -0.00003 -0.00003 2.07786 A1 2.09454 0.00025 0.00000 0.00011 0.00011 2.09465 A2 2.11682 -0.00006 0.00000 0.00002 0.00003 2.11684 A3 1.72764 -0.00137 0.00000 0.00432 0.00432 1.73196 A4 2.00245 -0.00004 0.00000 0.00009 0.00009 2.00254 A5 1.77285 0.00132 0.00000 0.00093 0.00092 1.77378 A6 1.55721 -0.00027 0.00000 -0.00621 -0.00621 1.55100 A7 2.11463 -0.00118 0.00000 0.00024 0.00024 2.11486 A8 2.08781 0.00075 0.00000 0.00114 0.00114 2.08894 A9 2.06767 0.00036 0.00000 -0.00201 -0.00201 2.06566 A10 2.11405 -0.00045 0.00000 0.00156 0.00156 2.11561 A11 2.06701 0.00023 0.00000 -0.00102 -0.00102 2.06599 A12 2.08846 0.00014 0.00000 -0.00040 -0.00040 2.08807 A13 2.11547 0.00013 0.00000 0.00069 0.00069 2.11616 A14 2.09391 0.00003 0.00000 0.00059 0.00059 2.09450 A15 2.00236 -0.00005 0.00000 0.00006 0.00006 2.00243 A16 2.09318 0.00017 0.00000 0.00134 0.00134 2.09452 A17 2.09371 0.00008 0.00000 0.00066 0.00066 2.09437 A18 2.01188 -0.00011 0.00000 -0.00030 -0.00030 2.01157 A19 1.91907 -0.00204 0.00000 -0.00059 -0.00059 1.91848 A20 1.57075 0.00077 0.00000 0.00052 0.00053 1.57128 A21 1.59326 0.00067 0.00000 -0.00668 -0.00668 1.58659 A22 2.09415 0.00020 0.00000 0.00020 0.00020 2.09435 A23 2.09296 0.00019 0.00000 0.00163 0.00162 2.09458 A24 2.01174 -0.00008 0.00000 0.00109 0.00108 2.01282 D1 -2.95417 0.00072 0.00000 0.00411 0.00411 -2.95006 D2 0.01165 0.00027 0.00000 -0.00026 -0.00026 0.01138 D3 0.59954 0.00031 0.00000 0.00346 0.00346 0.60300 D4 -2.71783 -0.00015 0.00000 -0.00091 -0.00091 -2.71874 D5 -1.05135 0.00149 0.00000 0.00815 0.00815 -1.04320 D6 1.91447 0.00104 0.00000 0.00378 0.00378 1.91825 D7 0.92520 -0.00025 0.00000 -0.01589 -0.01589 0.90931 D8 3.05660 -0.00016 0.00000 -0.01558 -0.01559 3.04101 D9 -1.21473 -0.00022 0.00000 -0.01455 -0.01456 -1.22929 D10 3.07747 -0.00003 0.00000 -0.01396 -0.01396 3.06351 D11 -1.07432 0.00005 0.00000 -0.01365 -0.01365 -1.08798 D12 0.93753 -0.00001 0.00000 -0.01262 -0.01262 0.92491 D13 -1.19671 -0.00003 0.00000 -0.01516 -0.01516 -1.21187 D14 0.93468 0.00006 0.00000 -0.01485 -0.01485 0.91983 D15 2.94653 0.00000 0.00000 -0.01382 -0.01382 2.93271 D16 0.00180 0.00049 0.00000 -0.00247 -0.00246 -0.00066 D17 2.96591 0.00004 0.00000 -0.00163 -0.00163 2.96428 D18 -2.96599 0.00089 0.00000 0.00155 0.00154 -2.96445 D19 -0.00188 0.00045 0.00000 0.00238 0.00238 0.00050 D20 -0.60806 -0.00003 0.00000 0.00432 0.00432 -0.60374 D21 2.95144 -0.00033 0.00000 0.00055 0.00055 2.95199 D22 2.71316 0.00041 0.00000 0.00354 0.00354 2.71670 D23 -0.01052 0.00011 0.00000 -0.00023 -0.00023 -0.01075 D24 1.77291 -0.00013 0.00000 0.00943 0.00943 1.78234 D25 -0.00889 0.00017 0.00000 0.00906 0.00906 0.00017 D26 -2.70072 -0.00058 0.00000 0.00143 0.00143 -2.69929 D27 -1.81862 0.00020 0.00000 0.01365 0.01365 -1.80497 D28 2.68276 0.00049 0.00000 0.01328 0.01328 2.69605 D29 -0.00906 -0.00025 0.00000 0.00565 0.00565 -0.00341 Item Value Threshold Converged? Maximum Force 0.002036 0.000450 NO RMS Force 0.000530 0.000300 NO Maximum Displacement 0.025917 0.001800 NO RMS Displacement 0.008436 0.001200 NO Predicted change in Energy=-1.249621D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189227 -1.437082 0.518181 2 6 0 -0.891233 -1.125194 -0.284514 3 6 0 -1.431467 0.163678 -0.301778 4 6 0 -0.905014 1.171434 0.483564 5 1 0 0.711985 -2.394899 0.388505 6 1 0 0.320452 -0.970854 1.506623 7 1 0 -0.491504 0.960548 1.481706 8 1 0 -1.222006 2.212013 0.327735 9 1 0 -2.176384 0.408858 -1.075780 10 1 0 -1.231222 -1.845326 -1.046001 11 6 0 1.070008 1.207985 -0.280712 12 6 0 1.604594 -0.067497 -0.268983 13 1 0 2.320818 -0.356527 0.514523 14 1 0 1.670208 -0.644908 -1.202424 15 1 0 1.361026 1.933701 0.493312 16 1 0 0.713432 1.646049 -1.224273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381661 0.000000 3 C 2.421036 1.397620 0.000000 4 C 2.828942 2.421700 1.381842 0.000000 5 H 1.098866 2.153002 3.408401 3.916944 0.000000 6 H 1.100730 2.167988 2.761648 2.671669 1.852401 7 H 2.672154 2.762180 2.167798 1.100796 3.728606 8 H 3.917108 3.408989 2.153099 1.098895 4.996764 9 H 3.397693 2.151982 1.101858 2.151617 4.283440 10 H 2.151976 1.101837 2.151759 3.398061 2.477073 11 C 2.900066 3.047983 2.710793 2.118057 3.681957 12 C 2.121003 2.710741 3.045026 2.898173 2.577953 13 H 2.389832 3.398027 3.875127 3.569541 2.599843 14 H 2.404439 2.763009 3.329469 3.573992 2.551807 15 H 3.568741 3.877438 3.400466 2.390833 4.378244 16 H 3.580033 3.337347 2.765685 2.400279 4.350899 6 7 8 9 10 6 H 0.000000 7 H 2.095282 0.000000 8 H 3.728216 1.852417 0.000000 9 H 3.847934 3.111899 2.476299 0.000000 10 H 3.112600 3.848301 4.283601 2.444497 0.000000 11 C 2.916117 2.367628 2.575191 3.436538 3.899235 12 C 2.370200 2.918118 3.679933 3.895334 3.436028 13 H 2.315842 3.252582 4.379943 4.831118 4.155568 14 H 3.044178 3.801979 4.343764 3.990329 3.143847 15 H 3.247466 2.314264 2.603253 4.159382 4.834282 16 H 3.802685 3.040413 2.544596 3.147019 4.000396 11 12 13 14 15 11 C 0.000000 12 C 1.383031 0.000000 13 H 2.155139 1.100181 0.000000 14 H 2.154763 1.099555 1.858592 0.000000 15 H 1.100213 2.155275 2.483304 3.101667 0.000000 16 H 1.099706 2.154760 3.101196 2.482817 1.858015 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 0.400054 1.410373 0.513381 2 6 0 1.262751 0.685652 -0.286320 3 6 0 1.246447 -0.711873 -0.287311 4 6 0 0.367863 -1.418385 0.511698 5 1 0 0.299986 2.495470 0.371753 6 1 0 0.100532 1.046120 1.507972 7 1 0 0.078313 -1.049045 1.507439 8 1 0 0.244463 -2.500985 0.369147 9 1 0 1.827890 -1.241746 -1.058836 10 1 0 1.856113 1.202587 -1.057517 11 6 0 -1.463852 -0.676153 -0.249928 12 6 0 -1.447719 0.706776 -0.254303 13 1 0 -1.985354 1.265601 0.526121 14 1 0 -1.284333 1.251889 -1.195142 15 1 0 -2.014415 -1.217521 0.533826 16 1 0 -1.316456 -1.230710 -1.188062 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3750560 3.8591729 2.4544164 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2000532036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ogd13\Comp\OGD diesalder matrixattempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.000314 0.000345 0.006710 Ang= 0.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111655658678 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 1.0052 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 -0.000006615 -0.000095583 -0.000071625 2 6 0.000017931 0.000162262 0.000002382 3 6 -0.000111556 0.000056638 0.000044763 4 6 -0.000135775 -0.000111079 0.000067102 5 1 -0.000017491 -0.000018508 0.000001763 6 1 -0.000014222 0.000030970 -0.000028103 7 1 -0.000021571 -0.000018551 0.000006609 8 1 -0.000014802 -0.000003092 -0.000012746 9 1 0.000004069 0.000009742 -0.000000232 10 1 0.000027564 -0.000056853 0.000038744 11 6 0.000262473 -0.000219484 -0.000198355 12 6 -0.000078427 0.000342815 0.000145256 13 1 0.000047308 0.000005585 -0.000045133 14 1 0.000004884 -0.000031963 0.000025206 15 1 0.000015324 -0.000032139 0.000025661 16 1 0.000020906 -0.000020761 -0.000001293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342815 RMS 0.000092794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000570188 RMS 0.000149989 Search for a saddle point. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.26426 0.00241 0.01206 0.01571 0.02053 Eigenvalues --- 0.02113 0.02841 0.03503 0.03782 0.03967 Eigenvalues --- 0.04267 0.04474 0.04937 0.05747 0.06727 Eigenvalues --- 0.08578 0.09229 0.10053 0.10444 0.11576 Eigenvalues --- 0.11982 0.12344 0.12830 0.14171 0.17011 Eigenvalues --- 0.26485 0.30448 0.34369 0.34423 0.34985 Eigenvalues --- 0.35384 0.35467 0.36758 0.36797 0.37288 Eigenvalues --- 0.37377 0.38084 0.47304 0.70272 0.71292 Eigenvalues --- 0.90852 1.14973 Eigenvectors required to have negative eigenvalues: R4 R11 R7 D20 D28 1 0.59515 -0.25408 -0.23702 0.23364 0.20758 R5 R1 D26 D22 A7 1 0.20401 -0.19467 -0.19450 0.17248 0.16509 RFO step: Lambda0=1.381182107D-06 Lambda=-5.07977559D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00495509 RMS(Int)= 0.00001089 Iteration 2 RMS(Cart)= 0.00002178 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61096 0.00011 0.00000 0.00041 0.00041 2.61137 R2 2.07656 0.00001 0.00000 0.00011 0.00011 2.07666 R3 2.08008 -0.00001 0.00000 0.00011 0.00011 2.08019 R4 4.00811 0.00023 0.00000 -0.00377 -0.00377 4.00434 R5 2.64112 0.00005 0.00000 -0.00031 -0.00031 2.64081 R6 2.08217 0.00000 0.00000 0.00004 0.00004 2.08221 R7 2.61130 -0.00013 0.00000 -0.00006 -0.00006 2.61124 R8 2.08221 0.00000 0.00000 -0.00005 -0.00005 2.08216 R9 2.08020 0.00000 0.00000 -0.00006 -0.00006 2.08014 R10 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07660 R11 2.61355 -0.00037 0.00000 -0.00037 -0.00037 2.61318 R12 2.07910 0.00000 0.00000 0.00004 0.00004 2.07914 R13 2.07814 -0.00001 0.00000 -0.00016 -0.00016 2.07798 R14 2.07904 0.00000 0.00000 0.00010 0.00010 2.07915 R15 2.07786 0.00000 0.00000 0.00024 0.00024 2.07809 A1 2.09465 -0.00005 0.00000 -0.00056 -0.00056 2.09409 A2 2.11684 -0.00006 0.00000 -0.00061 -0.00061 2.11624 A3 1.73196 0.00057 0.00000 0.00318 0.00318 1.73514 A4 2.00254 0.00004 0.00000 0.00008 0.00008 2.00262 A5 1.77378 -0.00039 0.00000 0.00009 0.00009 1.77386 A6 1.55100 -0.00004 0.00000 -0.00069 -0.00069 1.55031 A7 2.11486 0.00032 0.00000 0.00050 0.00050 2.11537 A8 2.08894 -0.00025 0.00000 -0.00124 -0.00124 2.08771 A9 2.06566 -0.00004 0.00000 0.00095 0.00095 2.06661 A10 2.11561 0.00003 0.00000 -0.00082 -0.00082 2.11478 A11 2.06599 -0.00001 0.00000 0.00051 0.00051 2.06649 A12 2.08807 0.00000 0.00000 0.00028 0.00028 2.08835 A13 2.11616 -0.00002 0.00000 0.00002 0.00002 2.11618 A14 2.09450 -0.00002 0.00000 -0.00008 -0.00008 2.09442 A15 2.00243 0.00003 0.00000 0.00029 0.00029 2.00272 A16 2.09452 -0.00005 0.00000 -0.00037 -0.00037 2.09416 A17 2.09437 -0.00001 0.00000 0.00026 0.00026 2.09463 A18 2.01157 0.00005 0.00000 0.00054 0.00054 2.01211 A19 1.91848 0.00043 0.00000 0.00058 0.00058 1.91906 A20 1.57128 -0.00012 0.00000 0.00301 0.00301 1.57428 A21 1.58659 -0.00019 0.00000 -0.00208 -0.00208 1.58451 A22 2.09435 -0.00001 0.00000 0.00006 0.00006 2.09440 A23 2.09458 -0.00005 0.00000 0.00018 0.00018 2.09476 A24 2.01282 -0.00001 0.00000 -0.00095 -0.00094 2.01187 D1 -2.95006 -0.00027 0.00000 -0.00136 -0.00136 -2.95143 D2 0.01138 -0.00012 0.00000 0.00011 0.00011 0.01150 D3 0.60300 -0.00008 0.00000 0.00169 0.00169 0.60469 D4 -2.71874 0.00007 0.00000 0.00317 0.00317 -2.71557 D5 -1.04320 -0.00038 0.00000 0.00066 0.00066 -1.04253 D6 1.91825 -0.00023 0.00000 0.00214 0.00214 1.92039 D7 0.90931 -0.00006 0.00000 -0.00888 -0.00888 0.90043 D8 3.04101 -0.00002 0.00000 -0.00739 -0.00739 3.03362 D9 -1.22929 -0.00003 0.00000 -0.00830 -0.00830 -1.23759 D10 3.06351 -0.00004 0.00000 -0.00832 -0.00832 3.05519 D11 -1.08798 0.00000 0.00000 -0.00684 -0.00683 -1.09481 D12 0.92491 -0.00001 0.00000 -0.00775 -0.00775 0.91716 D13 -1.21187 -0.00003 0.00000 -0.00838 -0.00838 -1.22026 D14 0.91983 0.00001 0.00000 -0.00690 -0.00690 0.91293 D15 2.93271 0.00000 0.00000 -0.00781 -0.00781 2.92490 D16 -0.00066 -0.00011 0.00000 0.00052 0.00053 -0.00014 D17 2.96428 0.00000 0.00000 0.00034 0.00034 2.96463 D18 -2.96445 -0.00023 0.00000 -0.00071 -0.00071 -2.96516 D19 0.00050 -0.00013 0.00000 -0.00090 -0.00090 -0.00040 D20 -0.60374 0.00003 0.00000 0.00046 0.00046 -0.60329 D21 2.95199 0.00006 0.00000 -0.00026 -0.00026 2.95173 D22 2.71670 -0.00007 0.00000 0.00062 0.00062 2.71731 D23 -0.01075 -0.00005 0.00000 -0.00010 -0.00010 -0.01085 D24 1.78234 0.00003 0.00000 0.00687 0.00687 1.78921 D25 0.00017 -0.00010 0.00000 0.00267 0.00267 0.00284 D26 -2.69929 0.00006 0.00000 0.00473 0.00473 -2.69456 D27 -1.80497 0.00002 0.00000 0.00809 0.00809 -1.79688 D28 2.69605 -0.00011 0.00000 0.00390 0.00390 2.69994 D29 -0.00341 0.00005 0.00000 0.00595 0.00595 0.00254 Item Value Threshold Converged? Maximum Force 0.000570 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.013893 0.001800 NO RMS Displacement 0.004957 0.001200 NO Predicted change in Energy=-1.848830D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189600 -1.436524 0.514913 2 6 0 -0.892093 -1.123423 -0.286021 3 6 0 -1.433259 0.164913 -0.300579 4 6 0 -0.905597 1.171175 0.485808 5 1 0 0.711417 -2.394634 0.383133 6 1 0 0.320417 -0.973006 1.504747 7 1 0 -0.489942 0.958344 1.482612 8 1 0 -1.222872 2.212011 0.332352 9 1 0 -2.179439 0.411221 -1.072963 10 1 0 -1.232587 -1.843650 -1.047222 11 6 0 1.070194 1.207062 -0.284092 12 6 0 1.606386 -0.067447 -0.265174 13 1 0 2.320592 -0.352180 0.521818 14 1 0 1.677560 -0.648273 -1.196234 15 1 0 1.359989 1.937043 0.486399 16 1 0 0.712553 1.639346 -1.229813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381879 0.000000 3 C 2.421425 1.397456 0.000000 4 C 2.828498 2.420968 1.381809 0.000000 5 H 1.098924 2.152902 3.408574 3.916666 0.000000 6 H 1.100787 2.167869 2.762144 2.671864 1.852545 7 H 2.670882 2.761077 2.167752 1.100765 3.727544 8 H 3.916659 3.408361 2.153016 1.098887 4.996522 9 H 3.398214 2.152132 1.101830 2.151737 4.283700 10 H 2.151426 1.101858 2.152225 3.397982 2.475611 11 C 2.898689 3.046594 2.711756 2.120798 3.680506 12 C 2.119007 2.712548 3.048719 2.899693 2.576251 13 H 2.391020 3.401289 3.877514 3.567941 2.603901 14 H 2.400706 2.767196 3.337763 3.579436 2.545115 15 H 3.570935 3.877494 3.400296 2.391534 4.381180 16 H 3.574707 3.331445 2.764406 2.404361 4.344490 6 7 8 9 10 6 H 0.000000 7 H 2.094585 0.000000 8 H 3.728348 1.852556 0.000000 9 H 3.848370 3.112026 2.476444 0.000000 10 H 3.111653 3.847435 4.283890 2.445738 0.000000 11 C 2.918013 2.370048 2.578387 3.437411 3.897693 12 C 2.367778 2.915750 3.682074 3.900528 3.438933 13 H 2.313498 3.246491 4.378026 4.834913 4.160703 14 H 3.040162 3.802039 4.350898 4.001770 3.149617 15 H 3.253633 2.317874 2.602020 4.157799 4.833951 16 H 3.802101 3.044176 2.552289 3.145872 3.993517 11 12 13 14 15 11 C 0.000000 12 C 1.382835 0.000000 13 H 2.155045 1.100236 0.000000 14 H 2.154800 1.099680 1.858189 0.000000 15 H 1.100232 2.154891 2.482852 3.100962 0.000000 16 H 1.099621 2.154672 3.101641 2.483057 1.858274 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 0.374298 1.416765 0.511276 2 6 0 1.250533 0.706484 -0.287035 3 6 0 1.260144 -0.690939 -0.286321 4 6 0 0.393598 -1.411666 0.513083 5 1 0 0.255955 2.499902 0.368294 6 1 0 0.082575 1.048905 1.506921 7 1 0 0.096144 -1.045636 1.507682 8 1 0 0.289649 -2.496505 0.372121 9 1 0 1.851763 -1.211356 -1.056503 10 1 0 1.835228 1.234326 -1.057492 11 6 0 -1.451401 -0.700708 -0.253924 12 6 0 -1.461654 0.682084 -0.250114 13 1 0 -2.008991 1.226008 0.534162 14 1 0 -1.311675 1.235985 -1.188196 15 1 0 -1.992881 -1.256777 0.525881 16 1 0 -1.290871 -1.246976 -1.194662 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766176 3.8564543 2.4533229 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1917890441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ogd13\Comp\OGD diesalder matrixattempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.000182 0.000028 -0.008814 Ang= -1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111655242700 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 1.0052 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 -0.000215363 -0.000097007 0.000066091 2 6 0.000150556 -0.000211114 0.000041329 3 6 0.000067347 0.000177647 0.000090312 4 6 -0.000139680 -0.000025910 -0.000046999 5 1 0.000007520 0.000019982 0.000009322 6 1 -0.000009976 0.000002721 -0.000011718 7 1 0.000050207 0.000018764 -0.000044737 8 1 0.000043173 -0.000006867 -0.000014808 9 1 0.000000907 -0.000002447 -0.000003156 10 1 -0.000007970 0.000037009 -0.000030037 11 6 0.000171879 -0.000065478 0.000031665 12 6 0.000010895 0.000124908 -0.000127339 13 1 0.000006225 0.000025370 -0.000015897 14 1 -0.000009464 0.000024032 0.000006999 15 1 -0.000080899 -0.000014543 0.000010174 16 1 -0.000045358 -0.000007067 0.000038800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215363 RMS 0.000077026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168491 RMS 0.000059739 Search for a saddle point. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.26358 0.00231 0.01208 0.01557 0.02050 Eigenvalues --- 0.02056 0.02795 0.03517 0.03814 0.03986 Eigenvalues --- 0.04272 0.04482 0.04943 0.05746 0.06708 Eigenvalues --- 0.08594 0.09241 0.10086 0.10444 0.11577 Eigenvalues --- 0.11983 0.12382 0.12842 0.14216 0.17016 Eigenvalues --- 0.26497 0.30417 0.34369 0.34422 0.34986 Eigenvalues --- 0.35382 0.35469 0.36758 0.36797 0.37289 Eigenvalues --- 0.37376 0.38082 0.47334 0.70256 0.71176 Eigenvalues --- 0.90871 1.15122 Eigenvectors required to have negative eigenvalues: R4 R11 R7 D20 D28 1 0.58865 -0.25457 -0.23751 0.23536 0.21102 R5 R1 D26 D22 A7 1 0.20371 -0.19457 -0.19278 0.17475 0.16577 RFO step: Lambda0=8.112394709D-08 Lambda=-1.38636688D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00303710 RMS(Int)= 0.00000419 Iteration 2 RMS(Cart)= 0.00000822 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61137 -0.00013 0.00000 -0.00002 -0.00002 2.61135 R2 2.07666 -0.00001 0.00000 -0.00006 -0.00006 2.07661 R3 2.08019 -0.00001 0.00000 -0.00001 -0.00001 2.08017 R4 4.00434 0.00011 0.00000 -0.00006 -0.00006 4.00428 R5 2.64081 0.00014 0.00000 0.00007 0.00007 2.64088 R6 2.08221 0.00000 0.00000 -0.00004 -0.00004 2.08217 R7 2.61124 -0.00009 0.00000 0.00004 0.00004 2.61128 R8 2.08216 0.00000 0.00000 0.00002 0.00002 2.08218 R9 2.08014 -0.00003 0.00000 -0.00001 -0.00001 2.08013 R10 2.07660 -0.00002 0.00000 -0.00001 -0.00001 2.07659 R11 2.61318 -0.00010 0.00000 0.00011 0.00011 2.61329 R12 2.07914 -0.00002 0.00000 -0.00004 -0.00004 2.07909 R13 2.07798 -0.00002 0.00000 0.00002 0.00002 2.07800 R14 2.07915 -0.00001 0.00000 -0.00003 -0.00003 2.07912 R15 2.07809 -0.00002 0.00000 -0.00005 -0.00005 2.07805 A1 2.09409 0.00001 0.00000 0.00035 0.00035 2.09444 A2 2.11624 0.00002 0.00000 -0.00014 -0.00014 2.11610 A3 1.73514 -0.00017 0.00000 -0.00136 -0.00136 1.73378 A4 2.00262 -0.00001 0.00000 -0.00004 -0.00004 2.00258 A5 1.77386 0.00011 0.00000 0.00006 0.00006 1.77393 A6 1.55031 0.00001 0.00000 0.00091 0.00091 1.55122 A7 2.11537 -0.00003 0.00000 -0.00035 -0.00035 2.11502 A8 2.08771 0.00006 0.00000 0.00048 0.00048 2.08819 A9 2.06661 -0.00004 0.00000 -0.00018 -0.00018 2.06643 A10 2.11478 0.00009 0.00000 0.00025 0.00025 2.11504 A11 2.06649 -0.00004 0.00000 -0.00014 -0.00014 2.06635 A12 2.08835 -0.00005 0.00000 -0.00011 -0.00011 2.08823 A13 2.11618 0.00004 0.00000 0.00004 0.00004 2.11622 A14 2.09442 0.00001 0.00000 0.00000 0.00000 2.09443 A15 2.00272 -0.00001 0.00000 -0.00007 -0.00007 2.00265 A16 2.09416 0.00004 0.00000 0.00013 0.00013 2.09429 A17 2.09463 0.00002 0.00000 -0.00002 -0.00002 2.09461 A18 2.01211 -0.00003 0.00000 -0.00008 -0.00008 2.01203 A19 1.91906 -0.00017 0.00000 -0.00037 -0.00037 1.91869 A20 1.57428 0.00008 0.00000 -0.00062 -0.00062 1.57367 A21 1.58451 0.00007 0.00000 0.00156 0.00156 1.58607 A22 2.09440 -0.00002 0.00000 -0.00002 -0.00002 2.09439 A23 2.09476 0.00003 0.00000 -0.00035 -0.00035 2.09441 A24 2.01187 0.00000 0.00000 0.00015 0.00015 2.01202 D1 -2.95143 0.00008 0.00000 -0.00026 -0.00026 -2.95169 D2 0.01150 0.00004 0.00000 -0.00060 -0.00060 0.01090 D3 0.60469 0.00002 0.00000 -0.00076 -0.00076 0.60394 D4 -2.71557 -0.00002 0.00000 -0.00109 -0.00109 -2.71666 D5 -1.04253 0.00011 0.00000 -0.00096 -0.00096 -1.04350 D6 1.92039 0.00007 0.00000 -0.00130 -0.00130 1.91909 D7 0.90043 0.00004 0.00000 0.00539 0.00539 0.90582 D8 3.03362 0.00001 0.00000 0.00502 0.00502 3.03864 D9 -1.23759 0.00002 0.00000 0.00518 0.00518 -1.23241 D10 3.05519 0.00004 0.00000 0.00531 0.00531 3.06050 D11 -1.09481 0.00000 0.00000 0.00494 0.00494 -1.08987 D12 0.91716 0.00001 0.00000 0.00510 0.00510 0.92226 D13 -1.22026 0.00004 0.00000 0.00547 0.00547 -1.21478 D14 0.91293 0.00001 0.00000 0.00510 0.00510 0.91804 D15 2.92490 0.00001 0.00000 0.00526 0.00526 2.93016 D16 -0.00014 0.00006 0.00000 -0.00012 -0.00012 -0.00025 D17 2.96463 0.00002 0.00000 -0.00015 -0.00015 2.96447 D18 -2.96516 0.00009 0.00000 0.00015 0.00015 -2.96501 D19 -0.00040 0.00005 0.00000 0.00011 0.00011 -0.00029 D20 -0.60329 0.00003 0.00000 -0.00066 -0.00066 -0.60395 D21 2.95173 -0.00006 0.00000 -0.00057 -0.00057 2.95116 D22 2.71731 0.00008 0.00000 -0.00062 -0.00062 2.71669 D23 -0.01085 -0.00002 0.00000 -0.00053 -0.00053 -0.01138 D24 1.78921 -0.00005 0.00000 -0.00472 -0.00472 1.78448 D25 0.00284 -0.00003 0.00000 -0.00370 -0.00370 -0.00085 D26 -2.69456 -0.00006 0.00000 -0.00318 -0.00318 -2.69774 D27 -1.79688 0.00003 0.00000 -0.00466 -0.00466 -1.80154 D28 2.69994 0.00005 0.00000 -0.00363 -0.00363 2.69631 D29 0.00254 0.00002 0.00000 -0.00312 -0.00312 -0.00057 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.009233 0.001800 NO RMS Displacement 0.003037 0.001200 NO Predicted change in Energy=-6.526254D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189771 -1.436144 0.516519 2 6 0 -0.891489 -1.124128 -0.285403 3 6 0 -1.432645 0.164237 -0.301283 4 6 0 -0.905706 1.171323 0.484571 5 1 0 0.711982 -2.394245 0.386495 6 1 0 0.320101 -0.970983 1.505639 7 1 0 -0.491271 0.959614 1.482114 8 1 0 -1.222650 2.212028 0.329590 9 1 0 -2.178293 0.409840 -1.074421 10 1 0 -1.231510 -1.844732 -1.046430 11 6 0 1.070386 1.207210 -0.282016 12 6 0 1.605318 -0.067949 -0.267267 13 1 0 2.321661 -0.354951 0.516933 14 1 0 1.673265 -0.646527 -1.199935 15 1 0 1.360595 1.934364 0.490955 16 1 0 0.713403 1.643024 -1.226375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381867 0.000000 3 C 2.421209 1.397493 0.000000 4 C 2.828422 2.421190 1.381830 0.000000 5 H 1.098894 2.153083 3.408562 3.916607 0.000000 6 H 1.100781 2.167772 2.761487 2.671078 1.852492 7 H 2.671301 2.761571 2.167790 1.100759 3.727810 8 H 3.916508 3.408493 2.153032 1.098881 4.996378 9 H 3.398010 2.152086 1.101841 2.151694 4.283791 10 H 2.151695 1.101837 2.152127 3.398043 2.476368 11 C 2.898355 3.046983 2.711702 2.119878 3.680467 12 C 2.118974 2.711068 3.047012 2.899361 2.576258 13 H 2.390383 3.399958 3.877350 3.570218 2.601307 14 H 2.402178 2.764495 3.333405 3.576762 2.548596 15 H 3.568165 3.876724 3.400468 2.391316 4.378181 16 H 3.576750 3.334402 2.765525 2.402363 4.347516 6 7 8 9 10 6 H 0.000000 7 H 2.094298 0.000000 8 H 3.727564 1.852504 0.000000 9 H 3.847772 3.111939 2.476364 0.000000 10 H 3.111910 3.847836 4.283784 2.445460 0.000000 11 C 2.916019 2.369015 2.577156 3.437676 3.898384 12 C 2.368639 2.917517 3.681296 3.898140 3.436807 13 H 2.315876 3.251499 4.380254 4.833932 4.157953 14 H 3.042442 3.802406 4.347080 3.995768 3.145946 15 H 3.248577 2.315587 2.603131 4.159123 4.833645 16 H 3.801529 3.042072 2.548154 3.147338 3.997437 11 12 13 14 15 11 C 0.000000 12 C 1.382896 0.000000 13 H 2.155077 1.100221 0.000000 14 H 2.154618 1.099655 1.858244 0.000000 15 H 1.100208 2.155005 2.482999 3.101269 0.000000 16 H 1.099629 2.154723 3.101213 2.482757 1.858214 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 0.379945 1.414872 0.512589 2 6 0 1.253207 0.701910 -0.286570 3 6 0 1.256908 -0.695578 -0.286905 4 6 0 0.387671 -1.413540 0.512101 5 1 0 0.265808 2.498632 0.371151 6 1 0 0.086475 1.046725 1.507608 7 1 0 0.092445 -1.047564 1.507376 8 1 0 0.278896 -2.497729 0.369823 9 1 0 1.846120 -1.217784 -1.057738 10 1 0 1.839840 1.227668 -1.056950 11 6 0 -1.454566 -0.694820 -0.251760 12 6 0 -1.457610 0.688072 -0.252397 13 1 0 -2.003780 1.237334 0.528945 14 1 0 -1.303182 1.237819 -1.192168 15 1 0 -1.997672 -1.245658 0.530590 16 1 0 -1.298279 -1.244932 -1.190981 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764036 3.8580565 2.4541098 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1988070788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ogd13\Comp\OGD diesalder matrixattempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000004 0.000015 0.002074 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111654678393 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 1.0052 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 -0.000061362 -0.000039831 0.000012543 2 6 0.000028313 -0.000041364 0.000025399 3 6 0.000011820 0.000045077 0.000016925 4 6 -0.000036601 -0.000011228 -0.000009912 5 1 -0.000002549 0.000004650 -0.000008347 6 1 0.000002746 -0.000002924 -0.000004568 7 1 0.000009472 0.000001667 -0.000008029 8 1 0.000006231 -0.000001116 -0.000003040 9 1 0.000000758 -0.000000006 -0.000000966 10 1 -0.000000151 0.000005212 -0.000005000 11 6 0.000047056 -0.000022414 -0.000001934 12 6 0.000006126 0.000062000 -0.000028985 13 1 -0.000001160 0.000008422 0.000000117 14 1 0.000009372 -0.000001859 0.000008986 15 1 -0.000006574 -0.000001236 -0.000000732 16 1 -0.000013496 -0.000005049 0.000007542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062000 RMS 0.000020956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058895 RMS 0.000012203 Search for a saddle point. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.26136 0.00314 0.01207 0.01566 0.01922 Eigenvalues --- 0.02059 0.02746 0.03536 0.03828 0.03997 Eigenvalues --- 0.04269 0.04474 0.04941 0.05744 0.06678 Eigenvalues --- 0.08609 0.09188 0.10090 0.10445 0.11578 Eigenvalues --- 0.11988 0.12391 0.12840 0.14285 0.17047 Eigenvalues --- 0.26498 0.30469 0.34370 0.34423 0.34997 Eigenvalues --- 0.35387 0.35477 0.36758 0.36797 0.37289 Eigenvalues --- 0.37374 0.38082 0.47405 0.70250 0.71298 Eigenvalues --- 0.90963 1.15609 Eigenvectors required to have negative eigenvalues: R4 R11 R7 D20 D28 1 0.57630 -0.25582 -0.23835 0.23694 0.20779 R5 D26 R1 D22 D5 1 0.20311 -0.19930 -0.19365 0.17572 -0.16863 RFO step: Lambda0=2.422593423D-08 Lambda=-7.66313858D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00061348 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61135 -0.00002 0.00000 0.00001 0.00001 2.61136 R2 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07660 R3 2.08017 -0.00001 0.00000 -0.00003 -0.00003 2.08015 R4 4.00428 0.00006 0.00000 0.00030 0.00030 4.00458 R5 2.64088 0.00003 0.00000 -0.00004 -0.00004 2.64084 R6 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R7 2.61128 -0.00003 0.00000 0.00005 0.00005 2.61133 R8 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R9 2.08013 0.00000 0.00000 0.00000 0.00000 2.08014 R10 2.07659 0.00000 0.00000 0.00000 0.00000 2.07658 R11 2.61329 -0.00004 0.00000 0.00003 0.00003 2.61332 R12 2.07909 0.00000 0.00000 0.00001 0.00001 2.07910 R13 2.07800 0.00000 0.00000 0.00000 0.00000 2.07800 R14 2.07912 0.00000 0.00000 0.00000 0.00000 2.07912 R15 2.07805 -0.00001 0.00000 -0.00003 -0.00003 2.07802 A1 2.09444 0.00000 0.00000 -0.00009 -0.00009 2.09435 A2 2.11610 0.00000 0.00000 0.00002 0.00002 2.11612 A3 1.73378 0.00001 0.00000 0.00008 0.00008 1.73386 A4 2.00258 0.00000 0.00000 0.00008 0.00008 2.00265 A5 1.77393 0.00000 0.00000 0.00000 0.00000 1.77392 A6 1.55122 -0.00001 0.00000 -0.00009 -0.00009 1.55113 A7 2.11502 0.00002 0.00000 0.00004 0.00004 2.11506 A8 2.08819 0.00000 0.00000 0.00002 0.00002 2.08821 A9 2.06643 -0.00002 0.00000 -0.00008 -0.00008 2.06635 A10 2.11504 0.00002 0.00000 0.00003 0.00003 2.11506 A11 2.06635 -0.00001 0.00000 0.00000 0.00000 2.06635 A12 2.08823 -0.00001 0.00000 -0.00003 -0.00003 2.08820 A13 2.11622 0.00000 0.00000 -0.00005 -0.00005 2.11617 A14 2.09443 0.00000 0.00000 -0.00003 -0.00003 2.09440 A15 2.00265 0.00000 0.00000 0.00001 0.00001 2.00265 A16 2.09429 0.00000 0.00000 -0.00003 -0.00003 2.09426 A17 2.09461 0.00000 0.00000 -0.00004 -0.00004 2.09458 A18 2.01203 0.00000 0.00000 -0.00004 -0.00004 2.01198 A19 1.91869 0.00000 0.00000 0.00014 0.00014 1.91883 A20 1.57367 0.00001 0.00000 0.00024 0.00024 1.57391 A21 1.58607 0.00000 0.00000 -0.00022 -0.00022 1.58585 A22 2.09439 -0.00001 0.00000 -0.00015 -0.00015 2.09424 A23 2.09441 0.00001 0.00000 0.00014 0.00014 2.09455 A24 2.01202 0.00000 0.00000 -0.00007 -0.00007 2.01195 D1 -2.95169 0.00001 0.00000 0.00044 0.00044 -2.95125 D2 0.01090 0.00000 0.00000 0.00033 0.00033 0.01123 D3 0.60394 0.00000 0.00000 0.00040 0.00040 0.60434 D4 -2.71666 0.00000 0.00000 0.00029 0.00029 -2.71637 D5 -1.04350 0.00001 0.00000 0.00046 0.00046 -1.04304 D6 1.91909 0.00000 0.00000 0.00034 0.00034 1.91944 D7 0.90582 0.00000 0.00000 -0.00101 -0.00101 0.90481 D8 3.03864 0.00000 0.00000 -0.00103 -0.00103 3.03761 D9 -1.23241 0.00000 0.00000 -0.00110 -0.00110 -1.23352 D10 3.06050 0.00000 0.00000 -0.00108 -0.00108 3.05942 D11 -1.08987 0.00000 0.00000 -0.00110 -0.00110 -1.09097 D12 0.92226 -0.00001 0.00000 -0.00117 -0.00117 0.92109 D13 -1.21478 0.00000 0.00000 -0.00102 -0.00102 -1.21581 D14 0.91804 0.00000 0.00000 -0.00104 -0.00104 0.91699 D15 2.93016 0.00000 0.00000 -0.00111 -0.00111 2.92905 D16 -0.00025 0.00000 0.00000 0.00015 0.00015 -0.00010 D17 2.96447 0.00000 0.00000 0.00008 0.00008 2.96455 D18 -2.96501 0.00001 0.00000 0.00025 0.00025 -2.96476 D19 -0.00029 0.00000 0.00000 0.00018 0.00018 -0.00010 D20 -0.60395 0.00001 0.00000 -0.00027 -0.00027 -0.60421 D21 2.95116 -0.00001 0.00000 -0.00008 -0.00008 2.95109 D22 2.71669 0.00001 0.00000 -0.00020 -0.00020 2.71650 D23 -0.01138 0.00000 0.00000 -0.00001 -0.00001 -0.01139 D24 1.78448 0.00000 0.00000 0.00100 0.00100 1.78549 D25 -0.00085 -0.00001 0.00000 0.00068 0.00068 -0.00018 D26 -2.69774 0.00000 0.00000 0.00089 0.00089 -2.69685 D27 -1.80154 0.00001 0.00000 0.00071 0.00071 -1.80082 D28 2.69631 0.00001 0.00000 0.00039 0.00039 2.69670 D29 -0.00057 0.00001 0.00000 0.00060 0.00060 0.00002 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001639 0.001800 YES RMS Displacement 0.000613 0.001200 YES Predicted change in Energy=-2.620273D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,6) 1.1008 -DE/DX = 0.0 ! ! R4 R(1,12) 2.119 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.3975 -DE/DX = 0.0 ! ! R6 R(2,10) 1.1018 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3818 -DE/DX = 0.0 ! ! R8 R(3,9) 1.1018 -DE/DX = 0.0 ! ! R9 R(4,7) 1.1008 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0989 -DE/DX = 0.0 ! ! R11 R(11,12) 1.3829 -DE/DX = 0.0 ! ! R12 R(11,15) 1.1002 -DE/DX = 0.0 ! ! R13 R(11,16) 1.0996 -DE/DX = 0.0 ! ! R14 R(12,13) 1.1002 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.0025 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.2437 -DE/DX = 0.0 ! ! A3 A(2,1,12) 99.3385 -DE/DX = 0.0 ! ! A4 A(5,1,6) 114.7392 -DE/DX = 0.0 ! ! A5 A(5,1,12) 101.6384 -DE/DX = 0.0 ! ! A6 A(6,1,12) 88.8784 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.1815 -DE/DX = 0.0 ! ! A8 A(1,2,10) 119.6443 -DE/DX = 0.0 ! ! A9 A(3,2,10) 118.3975 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.1826 -DE/DX = 0.0 ! ! A11 A(2,3,9) 118.3933 -DE/DX = 0.0 ! ! A12 A(4,3,9) 119.647 -DE/DX = 0.0 ! ! A13 A(3,4,7) 121.2505 -DE/DX = 0.0 ! ! A14 A(3,4,8) 120.0019 -DE/DX = 0.0 ! ! A15 A(7,4,8) 114.7431 -DE/DX = 0.0 ! ! A16 A(12,11,15) 119.9938 -DE/DX = 0.0 ! ! A17 A(12,11,16) 120.0125 -DE/DX = 0.0 ! ! A18 A(15,11,16) 115.2807 -DE/DX = 0.0 ! ! A19 A(1,12,11) 109.9329 -DE/DX = 0.0 ! ! A20 A(1,12,13) 90.1646 -DE/DX = 0.0 ! ! A21 A(1,12,14) 90.8751 -DE/DX = 0.0 ! ! A22 A(11,12,13) 119.9995 -DE/DX = 0.0 ! ! A23 A(11,12,14) 120.0007 -DE/DX = 0.0 ! ! A24 A(13,12,14) 115.2805 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -169.1193 -DE/DX = 0.0 ! ! D2 D(5,1,2,10) 0.6246 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 34.603 -DE/DX = 0.0 ! ! D4 D(6,1,2,10) -155.6532 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -59.788 -DE/DX = 0.0 ! ! D6 D(12,1,2,10) 109.9559 -DE/DX = 0.0 ! ! D7 D(2,1,12,11) 51.8999 -DE/DX = 0.0 ! ! D8 D(2,1,12,13) 174.1015 -DE/DX = 0.0 ! ! D9 D(2,1,12,14) -70.612 -DE/DX = 0.0 ! ! D10 D(5,1,12,11) 175.3535 -DE/DX = 0.0 ! ! D11 D(5,1,12,13) -62.4449 -DE/DX = 0.0 ! ! D12 D(5,1,12,14) 52.8416 -DE/DX = 0.0 ! ! D13 D(6,1,12,11) -69.602 -DE/DX = 0.0 ! ! D14 D(6,1,12,13) 52.5996 -DE/DX = 0.0 ! ! D15 D(6,1,12,14) 167.8861 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -0.0146 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 169.8518 -DE/DX = 0.0 ! ! D18 D(10,2,3,4) -169.8828 -DE/DX = 0.0 ! ! D19 D(10,2,3,9) -0.0164 -DE/DX = 0.0 ! ! D20 D(2,3,4,7) -34.6036 -DE/DX = 0.0 ! ! D21 D(2,3,4,8) 169.0892 -DE/DX = 0.0 ! ! D22 D(9,3,4,7) 155.6551 -DE/DX = 0.0 ! ! D23 D(9,3,4,8) -0.652 -DE/DX = 0.0 ! ! D24 D(15,11,12,1) 102.2433 -DE/DX = 0.0 ! ! D25 D(15,11,12,13) -0.0489 -DE/DX = 0.0 ! ! D26 D(15,11,12,14) -154.5692 -DE/DX = 0.0 ! ! D27 D(16,11,12,1) -103.2204 -DE/DX = 0.0 ! ! D28 D(16,11,12,13) 154.4873 -DE/DX = 0.0 ! ! D29 D(16,11,12,14) -0.0329 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189771 -1.436144 0.516519 2 6 0 -0.891489 -1.124128 -0.285403 3 6 0 -1.432645 0.164237 -0.301283 4 6 0 -0.905706 1.171323 0.484571 5 1 0 0.711982 -2.394245 0.386495 6 1 0 0.320101 -0.970983 1.505639 7 1 0 -0.491271 0.959614 1.482114 8 1 0 -1.222650 2.212028 0.329590 9 1 0 -2.178293 0.409840 -1.074421 10 1 0 -1.231510 -1.844732 -1.046430 11 6 0 1.070386 1.207210 -0.282016 12 6 0 1.605318 -0.067949 -0.267267 13 1 0 2.321661 -0.354951 0.516933 14 1 0 1.673265 -0.646527 -1.199935 15 1 0 1.360595 1.934364 0.490955 16 1 0 0.713403 1.643024 -1.226375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381867 0.000000 3 C 2.421209 1.397493 0.000000 4 C 2.828422 2.421190 1.381830 0.000000 5 H 1.098894 2.153083 3.408562 3.916607 0.000000 6 H 1.100781 2.167772 2.761487 2.671078 1.852492 7 H 2.671301 2.761571 2.167790 1.100759 3.727810 8 H 3.916508 3.408493 2.153032 1.098881 4.996378 9 H 3.398010 2.152086 1.101841 2.151694 4.283791 10 H 2.151695 1.101837 2.152127 3.398043 2.476368 11 C 2.898355 3.046983 2.711702 2.119878 3.680467 12 C 2.118974 2.711068 3.047012 2.899361 2.576258 13 H 2.390383 3.399958 3.877350 3.570218 2.601307 14 H 2.402178 2.764495 3.333405 3.576762 2.548596 15 H 3.568165 3.876724 3.400468 2.391316 4.378181 16 H 3.576750 3.334402 2.765525 2.402363 4.347516 6 7 8 9 10 6 H 0.000000 7 H 2.094298 0.000000 8 H 3.727564 1.852504 0.000000 9 H 3.847772 3.111939 2.476364 0.000000 10 H 3.111910 3.847836 4.283784 2.445460 0.000000 11 C 2.916019 2.369015 2.577156 3.437676 3.898384 12 C 2.368639 2.917517 3.681296 3.898140 3.436807 13 H 2.315876 3.251499 4.380254 4.833932 4.157953 14 H 3.042442 3.802406 4.347080 3.995768 3.145946 15 H 3.248577 2.315587 2.603131 4.159123 4.833645 16 H 3.801529 3.042072 2.548154 3.147338 3.997437 11 12 13 14 15 11 C 0.000000 12 C 1.382896 0.000000 13 H 2.155077 1.100221 0.000000 14 H 2.154618 1.099655 1.858244 0.000000 15 H 1.100208 2.155005 2.482999 3.101269 0.000000 16 H 1.099629 2.154723 3.101213 2.482757 1.858214 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 0.379945 1.414872 0.512589 2 6 0 1.253207 0.701910 -0.286570 3 6 0 1.256908 -0.695578 -0.286905 4 6 0 0.387671 -1.413540 0.512101 5 1 0 0.265808 2.498632 0.371151 6 1 0 0.086475 1.046725 1.507608 7 1 0 0.092445 -1.047564 1.507376 8 1 0 0.278896 -2.497729 0.369823 9 1 0 1.846120 -1.217784 -1.057738 10 1 0 1.839840 1.227668 -1.056950 11 6 0 -1.454566 -0.694820 -0.251760 12 6 0 -1.457610 0.688072 -0.252397 13 1 0 -2.003780 1.237334 0.528945 14 1 0 -1.303182 1.237819 -1.192168 15 1 0 -1.997672 -1.245658 0.530590 16 1 0 -1.298279 -1.244932 -1.190981 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764036 3.8580565 2.4541098 ********************************************************************** 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) Virtual (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 -- -1.36475 -1.17080 -1.10551 -0.89140 -0.80925 Alpha occ. eigenvalues -- -0.68410 -0.61838 -0.58400 -0.53128 -0.51041 Alpha occ. eigenvalues -- -0.49730 -0.46890 -0.45567 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32500 -0.32393 Alpha virt. eigenvalues -- 0.02314 0.03379 0.10686 0.15320 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20547 0.20737 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169109 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165157 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165074 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169202 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.897615 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890082 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.890059 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897608 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.878536 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878533 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212220 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212090 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895344 0.000000 0.000000 0.000000 14 H 0.000000 0.892009 0.000000 0.000000 15 H 0.000000 0.000000 0.895387 0.000000 16 H 0.000000 0.000000 0.000000 0.891975 Mulliken charges: 1 1 C -0.169109 2 C -0.165157 3 C -0.165074 4 C -0.169202 5 H 0.102385 6 H 0.109918 7 H 0.109941 8 H 0.102392 9 H 0.121464 10 H 0.121467 11 C -0.212220 12 C -0.212090 13 H 0.104656 14 H 0.107991 15 H 0.104613 16 H 0.108025 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043195 2 C -0.043690 3 C -0.043610 4 C 0.043131 11 C 0.000418 12 C 0.000557 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5457 Y= -0.0008 Z= 0.1268 Tot= 0.5602 N-N= 1.421988070788D+02 E-N=-2.403653882222D+02 KE=-2.140081557531D+01 1|1| IMPERIAL COLLEGE-CHWS-136|FTS|RAM1|ZDO|C6H10|OGD13|08-Feb-2016|0| |# opt=(calcfc,ts) freq am1 geom=connectivity integral=grid=ultrafine| |Title Card Required||0,1|C,0.1897712119,-1.4361439193,0.5165186249|C, -0.8914893197,-1.1241283784,-0.2854034528|C,-1.4326446914,0.1642367885 ,-0.3012832313|C,-0.9057055589,1.1713229512,0.4845708787|H,0.711982046 2,-2.3942453377,0.3864950485|H,0.320100605,-0.9709834733,1.5056387515| H,-0.4912708729,0.9596139601,1.4821141145|H,-1.2226498392,2.2120283084 ,0.3295895162|H,-2.1782930596,0.4098404291,-1.0744206234|H,-1.23151017 7,-1.8447315348,-1.046429721|C,1.0703860591,1.2072099171,-0.2820161957 |C,1.6053180513,-0.0679491839,-0.2672666575|H,2.3216611645,-0.35495142 03,0.5169325043|H,1.6732646651,-0.6465274678,-1.199935336|H,1.36059525 84,1.9343636886,0.4909550567|H,0.7134027672,1.6430240026,-1.2263749175 ||Version=EM64W-G09RevD.01|State=1-A|HF=0.1116547|RMSD=7.914e-009|RMSF =2.096e-005|Dipole=0.1980956,0.0835183,0.0486222|PG=C01 [X(C6H10)]||@ WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON. Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 08 21:43:10 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ogd13\Comp\OGD diesalder matrixattempt2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1897712119,-1.4361439193,0.5165186249 C,0,-0.8914893197,-1.1241283784,-0.2854034528 C,0,-1.4326446914,0.1642367885,-0.3012832313 C,0,-0.9057055589,1.1713229512,0.4845708787 H,0,0.7119820462,-2.3942453377,0.3864950485 H,0,0.320100605,-0.9709834733,1.5056387515 H,0,-0.4912708729,0.9596139601,1.4821141145 H,0,-1.2226498392,2.2120283084,0.3295895162 H,0,-2.1782930596,0.4098404291,-1.0744206234 H,0,-1.231510177,-1.8447315348,-1.046429721 C,0,1.0703860591,1.2072099171,-0.2820161957 C,0,1.6053180513,-0.0679491839,-0.2672666575 H,0,2.3216611645,-0.3549514203,0.5169325043 H,0,1.6732646651,-0.6465274678,-1.199935336 H,0,1.3605952584,1.9343636886,0.4909550567 H,0,0.7134027672,1.6430240026,-1.2263749175 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0989 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.1008 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.119 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3975 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.1018 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3818 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.1018 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.1008 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0989 calculate D2E/DX2 analytically ! ! R11 R(11,12) 1.3829 calculate D2E/DX2 analytically ! ! R12 R(11,15) 1.1002 calculate D2E/DX2 analytically ! ! R13 R(11,16) 1.0996 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.1002 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0997 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 120.0025 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 121.2437 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 99.3385 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 114.7392 calculate D2E/DX2 analytically ! ! A5 A(5,1,12) 101.6384 calculate D2E/DX2 analytically ! ! A6 A(6,1,12) 88.8784 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.1815 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 119.6443 calculate D2E/DX2 analytically ! ! A9 A(3,2,10) 118.3975 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.1826 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 118.3933 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 119.647 calculate D2E/DX2 analytically ! ! A13 A(3,4,7) 121.2505 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 120.0019 calculate D2E/DX2 analytically ! ! A15 A(7,4,8) 114.7431 calculate D2E/DX2 analytically ! ! A16 A(12,11,15) 119.9938 calculate D2E/DX2 analytically ! ! A17 A(12,11,16) 120.0125 calculate D2E/DX2 analytically ! ! A18 A(15,11,16) 115.2807 calculate D2E/DX2 analytically ! ! A19 A(1,12,11) 109.9329 calculate D2E/DX2 analytically ! ! A20 A(1,12,13) 90.1646 calculate D2E/DX2 analytically ! ! A21 A(1,12,14) 90.8751 calculate D2E/DX2 analytically ! ! A22 A(11,12,13) 119.9995 calculate D2E/DX2 analytically ! ! A23 A(11,12,14) 120.0007 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 115.2805 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -169.1193 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,10) 0.6246 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 34.603 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,10) -155.6532 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -59.788 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,10) 109.9559 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,11) 51.8999 calculate D2E/DX2 analytically ! ! D8 D(2,1,12,13) 174.1015 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,14) -70.612 calculate D2E/DX2 analytically ! ! D10 D(5,1,12,11) 175.3535 calculate D2E/DX2 analytically ! ! D11 D(5,1,12,13) -62.4449 calculate D2E/DX2 analytically ! ! D12 D(5,1,12,14) 52.8416 calculate D2E/DX2 analytically ! ! D13 D(6,1,12,11) -69.602 calculate D2E/DX2 analytically ! ! D14 D(6,1,12,13) 52.5996 calculate D2E/DX2 analytically ! ! D15 D(6,1,12,14) 167.8861 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -0.0146 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,9) 169.8518 calculate D2E/DX2 analytically ! ! D18 D(10,2,3,4) -169.8828 calculate D2E/DX2 analytically ! ! D19 D(10,2,3,9) -0.0164 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,7) -34.6036 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,8) 169.0892 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,7) 155.6551 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,8) -0.652 calculate D2E/DX2 analytically ! ! D24 D(15,11,12,1) 102.2433 calculate D2E/DX2 analytically ! ! D25 D(15,11,12,13) -0.0489 calculate D2E/DX2 analytically ! ! D26 D(15,11,12,14) -154.5692 calculate D2E/DX2 analytically ! ! D27 D(16,11,12,1) -103.2204 calculate D2E/DX2 analytically ! ! D28 D(16,11,12,13) 154.4873 calculate D2E/DX2 analytically ! ! D29 D(16,11,12,14) -0.0329 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189771 -1.436144 0.516519 2 6 0 -0.891489 -1.124128 -0.285403 3 6 0 -1.432645 0.164237 -0.301283 4 6 0 -0.905706 1.171323 0.484571 5 1 0 0.711982 -2.394245 0.386495 6 1 0 0.320101 -0.970983 1.505639 7 1 0 -0.491271 0.959614 1.482114 8 1 0 -1.222650 2.212028 0.329590 9 1 0 -2.178293 0.409840 -1.074421 10 1 0 -1.231510 -1.844732 -1.046430 11 6 0 1.070386 1.207210 -0.282016 12 6 0 1.605318 -0.067949 -0.267267 13 1 0 2.321661 -0.354951 0.516933 14 1 0 1.673265 -0.646527 -1.199935 15 1 0 1.360595 1.934364 0.490955 16 1 0 0.713403 1.643024 -1.226375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381867 0.000000 3 C 2.421209 1.397493 0.000000 4 C 2.828422 2.421190 1.381830 0.000000 5 H 1.098894 2.153083 3.408562 3.916607 0.000000 6 H 1.100781 2.167772 2.761487 2.671078 1.852492 7 H 2.671301 2.761571 2.167790 1.100759 3.727810 8 H 3.916508 3.408493 2.153032 1.098881 4.996378 9 H 3.398010 2.152086 1.101841 2.151694 4.283791 10 H 2.151695 1.101837 2.152127 3.398043 2.476368 11 C 2.898355 3.046983 2.711702 2.119878 3.680467 12 C 2.118974 2.711068 3.047012 2.899361 2.576258 13 H 2.390383 3.399958 3.877350 3.570218 2.601307 14 H 2.402178 2.764495 3.333405 3.576762 2.548596 15 H 3.568165 3.876724 3.400468 2.391316 4.378181 16 H 3.576750 3.334402 2.765525 2.402363 4.347516 6 7 8 9 10 6 H 0.000000 7 H 2.094298 0.000000 8 H 3.727564 1.852504 0.000000 9 H 3.847772 3.111939 2.476364 0.000000 10 H 3.111910 3.847836 4.283784 2.445460 0.000000 11 C 2.916019 2.369015 2.577156 3.437676 3.898384 12 C 2.368639 2.917517 3.681296 3.898140 3.436807 13 H 2.315876 3.251499 4.380254 4.833932 4.157953 14 H 3.042442 3.802406 4.347080 3.995768 3.145946 15 H 3.248577 2.315587 2.603131 4.159123 4.833645 16 H 3.801529 3.042072 2.548154 3.147338 3.997437 11 12 13 14 15 11 C 0.000000 12 C 1.382896 0.000000 13 H 2.155077 1.100221 0.000000 14 H 2.154618 1.099655 1.858244 0.000000 15 H 1.100208 2.155005 2.482999 3.101269 0.000000 16 H 1.099629 2.154723 3.101213 2.482757 1.858214 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 0.379945 1.414872 0.512589 2 6 0 1.253207 0.701910 -0.286570 3 6 0 1.256908 -0.695578 -0.286905 4 6 0 0.387671 -1.413540 0.512101 5 1 0 0.265808 2.498632 0.371151 6 1 0 0.086475 1.046725 1.507608 7 1 0 0.092445 -1.047564 1.507376 8 1 0 0.278896 -2.497729 0.369823 9 1 0 1.846120 -1.217784 -1.057738 10 1 0 1.839840 1.227668 -1.056950 11 6 0 -1.454566 -0.694820 -0.251760 12 6 0 -1.457610 0.688072 -0.252397 13 1 0 -2.003780 1.237334 0.528945 14 1 0 -1.303182 1.237819 -1.192168 15 1 0 -1.997672 -1.245658 0.530590 16 1 0 -1.298279 -1.244932 -1.190981 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764036 3.8580565 2.4541098 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1988070788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ogd13\Comp\OGD diesalder matrixattempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111654678392 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.76D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.26D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.14D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.29D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=4.66D-08 Max=4.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=8.31D-09 Max=7.70D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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 -- -1.36475 -1.17080 -1.10551 -0.89140 -0.80925 Alpha occ. eigenvalues -- -0.68410 -0.61838 -0.58400 -0.53128 -0.51041 Alpha occ. eigenvalues -- -0.49730 -0.46890 -0.45567 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32500 -0.32393 Alpha virt. eigenvalues -- 0.02314 0.03379 0.10686 0.15320 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20547 0.20737 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169109 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165157 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165074 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169202 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.897615 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890082 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.890059 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897608 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.878536 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878533 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212220 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212090 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895344 0.000000 0.000000 0.000000 14 H 0.000000 0.892009 0.000000 0.000000 15 H 0.000000 0.000000 0.895387 0.000000 16 H 0.000000 0.000000 0.000000 0.891975 Mulliken charges: 1 1 C -0.169109 2 C -0.165157 3 C -0.165074 4 C -0.169202 5 H 0.102385 6 H 0.109918 7 H 0.109941 8 H 0.102392 9 H 0.121464 10 H 0.121467 11 C -0.212220 12 C -0.212090 13 H 0.104656 14 H 0.107991 15 H 0.104613 16 H 0.108025 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043195 2 C -0.043690 3 C -0.043610 4 C 0.043131 11 C 0.000418 12 C 0.000557 APT charges: 1 1 C -0.032724 2 C -0.169089 3 C -0.168846 4 C -0.032931 5 H 0.067371 6 H 0.044879 7 H 0.044930 8 H 0.067348 9 H 0.101519 10 H 0.101549 11 C -0.129151 12 C -0.129120 13 H 0.064710 14 H 0.052426 15 H 0.064613 16 H 0.052480 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.079526 2 C -0.067541 3 C -0.067327 4 C 0.079346 11 C -0.012058 12 C -0.011985 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5457 Y= -0.0008 Z= 0.1268 Tot= 0.5602 N-N= 1.421988070788D+02 E-N=-2.403653882239D+02 KE=-2.140081557491D+01 Exact polarizability: 66.750 -0.022 74.363 -8.400 -0.023 41.029 Approx polarizability: 55.335 -0.018 63.272 -7.310 -0.022 28.366 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -955.7330 -3.0536 -0.5366 -0.0033 0.0128 0.2477 Low frequencies --- 3.8993 147.3233 246.6890 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3313857 1.4052890 1.2374852 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -955.7330 147.3232 246.6890 Red. masses -- 6.2275 1.9528 4.8542 Frc consts -- 3.3515 0.0250 0.1740 IR Inten -- 5.6418 0.2692 0.3399 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.09 0.08 0.05 0.04 -0.06 0.25 0.16 0.09 2 6 -0.03 0.09 0.04 0.00 -0.02 -0.05 0.12 0.08 0.05 3 6 -0.03 -0.09 0.04 0.00 -0.02 0.05 -0.12 0.08 -0.05 4 6 0.31 -0.09 0.08 -0.05 0.04 0.06 -0.25 0.16 -0.09 5 1 0.08 0.05 0.05 0.04 0.03 -0.14 0.25 0.15 0.06 6 1 -0.27 -0.08 -0.16 0.10 0.12 -0.02 0.07 0.14 0.02 7 1 -0.27 0.08 -0.16 -0.11 0.12 0.02 -0.07 0.14 -0.02 8 1 0.08 -0.05 0.05 -0.04 0.03 0.14 -0.25 0.15 -0.06 9 1 -0.12 0.05 -0.13 0.02 -0.08 0.11 -0.22 0.03 -0.09 10 1 -0.12 -0.05 -0.13 -0.02 -0.08 -0.11 0.22 0.04 0.09 11 6 -0.29 0.13 -0.12 0.06 -0.02 -0.17 -0.02 -0.23 0.03 12 6 -0.29 -0.13 -0.12 -0.06 -0.02 0.17 0.03 -0.23 -0.03 13 1 0.21 0.06 0.09 -0.02 -0.26 0.37 0.14 -0.15 -0.03 14 1 0.22 0.06 0.09 -0.22 0.23 0.29 0.20 -0.27 -0.02 15 1 0.21 -0.06 0.09 0.02 -0.26 -0.37 -0.14 -0.15 0.03 16 1 0.22 -0.06 0.09 0.21 0.23 -0.29 -0.19 -0.27 0.02 4 5 6 A A A Frequencies -- 272.3956 389.7390 422.0249 Red. masses -- 2.8234 2.8259 2.0642 Frc consts -- 0.1234 0.2529 0.2166 IR Inten -- 0.4656 0.0431 2.4987 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.16 0.01 0.24 -0.05 0.04 0.00 0.05 2 6 0.17 0.00 0.08 -0.10 0.00 0.06 -0.11 0.03 -0.12 3 6 0.17 0.00 0.08 -0.10 0.00 0.06 0.11 0.03 0.12 4 6 -0.03 -0.03 -0.16 0.01 -0.24 -0.05 -0.04 0.00 -0.05 5 1 -0.05 0.01 -0.29 0.08 0.21 -0.33 -0.09 -0.01 0.07 6 1 -0.12 0.12 -0.14 -0.02 0.47 0.02 0.28 -0.02 0.12 7 1 -0.12 -0.12 -0.14 -0.01 -0.47 0.02 -0.28 -0.02 -0.12 8 1 -0.05 -0.01 -0.29 0.08 -0.21 -0.33 0.09 -0.01 -0.07 9 1 0.38 0.02 0.23 -0.11 0.12 -0.04 0.39 0.00 0.35 10 1 0.38 -0.02 0.23 -0.11 -0.12 -0.04 -0.39 -0.01 -0.35 11 6 -0.13 0.00 0.07 0.09 0.00 0.02 -0.12 -0.02 -0.02 12 6 -0.13 0.00 0.07 0.09 0.00 0.02 0.12 -0.02 0.02 13 1 -0.03 -0.01 0.14 0.07 -0.01 0.01 0.17 0.04 0.02 14 1 -0.25 0.00 0.06 0.05 -0.01 0.00 0.20 -0.05 0.02 15 1 -0.03 0.01 0.14 0.07 0.01 0.01 -0.17 0.04 -0.02 16 1 -0.25 0.00 0.06 0.05 0.01 0.00 -0.20 -0.05 -0.02 7 8 9 A A A Frequencies -- 506.0951 629.6398 685.3574 Red. masses -- 3.5557 2.0823 1.0989 Frc consts -- 0.5366 0.4864 0.3041 IR Inten -- 0.8501 0.5509 1.2944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 -0.08 -0.02 0.07 0.07 0.00 0.00 0.01 2 6 0.07 0.02 0.09 -0.11 -0.11 0.12 -0.01 0.00 0.02 3 6 -0.07 0.02 -0.09 0.11 -0.11 -0.12 -0.01 0.00 0.02 4 6 0.13 0.00 0.08 0.01 0.07 -0.07 0.00 0.00 0.01 5 1 -0.15 -0.01 -0.24 0.13 0.05 -0.31 0.00 0.00 0.05 6 1 -0.02 0.18 0.02 -0.09 0.48 0.19 0.01 -0.03 0.01 7 1 0.02 0.18 -0.02 0.08 0.48 -0.19 0.01 0.03 0.01 8 1 0.15 -0.01 0.24 -0.13 0.05 0.31 0.00 0.00 0.05 9 1 -0.25 0.06 -0.25 0.24 -0.03 -0.06 -0.03 0.00 0.00 10 1 0.25 0.07 0.25 -0.24 -0.03 0.06 -0.03 0.00 0.00 11 6 -0.26 -0.04 -0.11 0.01 0.00 0.01 0.02 0.00 -0.05 12 6 0.26 -0.03 0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 13 1 0.24 -0.03 0.11 -0.03 0.01 -0.03 0.38 -0.11 0.29 14 1 0.24 -0.02 0.10 0.03 -0.01 0.00 -0.48 0.11 -0.06 15 1 -0.24 -0.03 -0.11 0.03 0.01 0.03 0.38 0.11 0.29 16 1 -0.24 -0.02 -0.10 -0.03 -0.01 0.00 -0.48 -0.11 -0.06 10 11 12 A A A Frequencies -- 729.3940 816.6717 876.2718 Red. masses -- 1.1436 1.2525 1.0229 Frc consts -- 0.3585 0.4922 0.4628 IR Inten -- 20.2746 0.3658 0.3661 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 0.02 -0.04 0.03 0.00 0.00 0.00 2 6 -0.05 0.00 -0.04 0.07 0.02 0.03 0.01 0.00 0.00 3 6 -0.05 0.00 -0.04 -0.07 0.02 -0.02 0.01 0.00 0.00 4 6 0.00 -0.03 -0.02 -0.02 -0.04 -0.03 0.00 0.00 0.00 5 1 0.35 0.11 0.30 -0.44 -0.13 -0.30 -0.01 0.00 -0.02 6 1 -0.25 -0.14 -0.15 0.36 0.12 0.18 -0.04 0.01 -0.01 7 1 -0.25 0.14 -0.15 -0.36 0.12 -0.18 -0.04 -0.01 -0.01 8 1 0.35 -0.11 0.30 0.44 -0.13 0.30 -0.01 0.00 -0.02 9 1 0.31 -0.03 0.26 0.04 0.01 0.07 -0.03 0.00 -0.03 10 1 0.31 0.03 0.26 -0.04 0.01 -0.07 -0.03 0.00 -0.03 11 6 0.02 0.00 0.02 0.04 0.01 0.02 0.01 0.00 -0.02 12 6 0.02 0.00 0.02 -0.04 0.01 -0.02 0.01 0.00 -0.02 13 1 0.00 -0.02 0.02 -0.04 0.03 -0.04 -0.23 -0.42 0.13 14 1 -0.01 0.01 0.02 -0.04 -0.02 -0.03 0.09 0.42 0.26 15 1 0.00 0.02 0.02 0.04 0.03 0.04 -0.23 0.42 0.13 16 1 -0.01 -0.01 0.02 0.04 -0.02 0.04 0.09 -0.42 0.26 13 14 15 A A A Frequencies -- 916.2122 923.2345 938.4862 Red. masses -- 1.2145 1.1525 1.0717 Frc consts -- 0.6007 0.5788 0.5561 IR Inten -- 2.1874 29.3175 0.9500 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.04 -0.02 -0.01 -0.03 0.00 0.00 0.01 2 6 0.01 -0.03 -0.02 0.05 -0.01 0.05 -0.01 0.00 0.01 3 6 0.01 0.03 -0.02 0.05 0.01 0.05 0.01 0.00 -0.01 4 6 0.03 -0.01 0.04 -0.02 0.01 -0.03 0.00 0.00 -0.01 5 1 0.32 0.05 0.02 0.37 0.05 0.13 0.01 0.01 0.03 6 1 0.34 0.20 0.20 -0.25 -0.01 -0.09 0.06 0.00 0.03 7 1 0.34 -0.20 0.20 -0.25 0.01 -0.09 -0.05 0.00 -0.02 8 1 0.32 -0.05 0.02 0.37 -0.05 0.13 -0.01 0.01 -0.03 9 1 0.08 -0.02 0.06 -0.38 0.05 -0.32 0.01 0.02 -0.03 10 1 0.07 0.02 0.06 -0.38 -0.05 -0.32 -0.01 0.02 0.03 11 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.02 0.00 0.05 12 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.02 0.00 -0.05 13 1 -0.29 -0.05 -0.13 -0.08 0.01 -0.05 0.42 0.03 0.22 14 1 -0.27 0.00 -0.09 -0.09 -0.04 -0.03 -0.49 -0.04 -0.14 15 1 -0.28 0.05 -0.13 -0.08 -0.01 -0.05 -0.42 0.02 -0.22 16 1 -0.27 0.00 -0.09 -0.09 0.04 -0.03 0.49 -0.03 0.14 16 17 18 A A A Frequencies -- 984.3559 992.5288 1046.3750 Red. masses -- 1.4586 1.2843 1.0832 Frc consts -- 0.8327 0.7454 0.6988 IR Inten -- 4.6355 2.4767 1.3700 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.02 -0.01 0.09 -0.04 0.03 0.00 0.01 2 6 0.11 0.02 0.08 0.03 0.03 0.02 -0.01 0.00 0.00 3 6 -0.11 0.02 -0.08 0.03 -0.03 0.02 0.01 0.00 0.00 4 6 0.02 -0.01 0.02 -0.01 -0.09 -0.04 -0.03 0.00 -0.01 5 1 0.15 0.02 0.06 -0.27 0.11 0.42 -0.27 -0.06 -0.16 6 1 -0.17 -0.02 -0.07 0.29 -0.29 -0.06 -0.36 -0.10 -0.15 7 1 0.17 -0.02 0.07 0.29 0.29 -0.06 0.36 -0.09 0.15 8 1 -0.16 0.02 -0.06 -0.26 -0.11 0.42 0.27 -0.06 0.16 9 1 0.49 -0.04 0.42 -0.02 0.13 -0.12 0.04 0.02 0.01 10 1 -0.49 -0.05 -0.42 -0.02 -0.13 -0.12 -0.04 0.02 -0.01 11 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 12 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.02 13 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.05 0.32 0.07 0.17 14 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 0.26 0.12 0.11 15 1 0.01 -0.02 0.00 -0.12 0.03 -0.06 -0.32 0.06 -0.17 16 1 0.04 0.00 0.00 -0.07 0.01 -0.03 -0.26 0.12 -0.11 19 20 21 A A A Frequencies -- 1088.4996 1100.5630 1101.1228 Red. masses -- 1.5747 1.2177 1.3470 Frc consts -- 1.0993 0.8690 0.9622 IR Inten -- 0.1045 32.6489 2.7120 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.09 -0.05 0.05 0.00 0.04 0.07 0.06 0.04 2 6 -0.01 -0.06 0.08 0.01 0.02 -0.03 -0.02 -0.03 0.01 3 6 0.02 -0.06 -0.08 0.00 0.00 -0.02 0.02 -0.04 -0.02 4 6 0.04 0.09 0.05 0.07 -0.03 0.05 -0.03 0.05 -0.01 5 1 -0.21 0.11 0.36 -0.15 -0.04 -0.13 -0.44 -0.01 -0.02 6 1 0.37 -0.22 -0.02 -0.26 0.00 -0.06 -0.33 -0.19 -0.17 7 1 -0.37 -0.22 0.02 -0.39 0.10 -0.14 0.13 -0.16 0.11 8 1 0.21 0.11 -0.36 -0.36 0.04 -0.11 0.29 0.01 -0.05 9 1 0.01 -0.21 0.02 0.01 -0.01 0.00 0.00 -0.15 0.04 10 1 -0.01 -0.21 -0.02 0.01 0.08 0.02 0.00 -0.12 -0.03 11 6 0.04 -0.01 0.01 0.06 -0.01 0.03 -0.06 0.01 -0.02 12 6 -0.04 -0.01 -0.01 0.02 0.00 0.01 0.09 0.02 0.03 13 1 0.12 0.04 0.06 -0.23 -0.06 -0.11 -0.35 -0.12 -0.17 14 1 0.19 0.01 0.04 -0.26 -0.09 -0.09 -0.39 -0.07 -0.10 15 1 -0.12 0.04 -0.06 -0.37 0.11 -0.18 0.17 -0.07 0.08 16 1 -0.20 0.02 -0.04 -0.42 0.11 -0.13 0.19 -0.01 0.04 22 23 24 A A A Frequencies -- 1170.6430 1208.3043 1268.0146 Red. masses -- 1.4781 1.1966 1.1693 Frc consts -- 1.1934 1.0293 1.1077 IR Inten -- 0.0803 0.2401 0.4087 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.02 -0.05 -0.01 0.05 0.00 -0.06 2 6 0.00 0.00 0.00 -0.05 -0.05 0.03 -0.01 -0.04 0.02 3 6 0.00 0.00 0.00 -0.05 0.05 0.03 0.01 -0.04 -0.02 4 6 0.01 0.00 0.00 0.02 0.05 -0.01 -0.05 0.00 0.06 5 1 0.02 0.00 0.02 0.04 -0.06 -0.11 0.00 -0.01 -0.05 6 1 0.07 0.03 0.03 0.01 -0.10 -0.03 0.12 -0.17 -0.10 7 1 -0.07 0.03 -0.03 0.01 0.10 -0.03 -0.12 -0.18 0.10 8 1 -0.01 0.00 -0.02 0.04 0.06 -0.11 0.00 -0.01 0.05 9 1 -0.01 0.00 0.00 0.22 0.62 -0.16 0.26 0.56 -0.22 10 1 0.01 0.00 0.00 0.22 -0.62 -0.16 -0.27 0.56 0.22 11 6 -0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 12 6 0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 13 1 -0.12 -0.47 0.10 -0.04 -0.01 -0.02 -0.05 -0.02 -0.02 14 1 0.03 0.45 0.15 -0.03 -0.01 -0.01 -0.01 0.00 0.00 15 1 0.13 -0.47 -0.10 -0.04 0.01 -0.02 0.05 -0.02 0.02 16 1 -0.03 0.45 -0.15 -0.03 0.01 -0.01 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1353.7308 1370.9120 1393.0950 Red. masses -- 1.1961 1.2496 1.1026 Frc consts -- 1.2914 1.3836 1.2608 IR Inten -- 0.0217 0.4081 0.7310 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.04 -0.04 0.00 0.04 0.02 -0.02 -0.03 2 6 0.04 0.02 -0.04 0.05 0.05 -0.05 0.03 -0.03 -0.03 3 6 0.04 -0.02 -0.04 0.05 -0.05 -0.05 -0.03 -0.03 0.03 4 6 -0.02 -0.02 0.04 -0.04 0.00 0.04 -0.02 -0.02 0.03 5 1 -0.10 0.03 0.11 -0.08 0.04 0.22 -0.22 0.02 0.40 6 1 -0.16 0.19 0.06 -0.15 0.36 0.14 -0.13 0.40 0.10 7 1 -0.16 -0.19 0.06 -0.15 -0.36 0.14 0.13 0.40 -0.10 8 1 -0.10 -0.03 0.11 -0.08 -0.04 0.22 0.22 0.03 -0.40 9 1 0.09 0.13 -0.10 0.14 0.18 -0.13 0.03 0.13 -0.03 10 1 0.09 -0.13 -0.10 0.14 -0.18 -0.13 -0.03 0.13 0.03 11 6 -0.01 -0.06 0.00 -0.01 0.02 -0.01 0.00 -0.03 0.00 12 6 -0.01 0.06 0.00 -0.01 -0.02 -0.01 0.00 -0.03 0.00 13 1 0.08 0.39 -0.16 0.02 -0.25 0.17 0.02 0.17 -0.12 14 1 -0.07 0.39 0.17 0.11 -0.26 -0.12 -0.07 0.16 0.09 15 1 0.08 -0.39 -0.16 0.02 0.25 0.17 -0.02 0.17 0.12 16 1 -0.07 -0.39 0.17 0.11 0.26 -0.12 0.07 0.16 -0.10 28 29 30 A A A Frequencies -- 1395.6138 1484.1481 1540.6348 Red. masses -- 1.1157 1.8380 3.7973 Frc consts -- 1.2803 2.3853 5.3104 IR Inten -- 0.2937 0.9733 3.6788 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.08 0.08 0.11 -0.06 -0.04 -0.01 2 6 0.01 -0.01 -0.02 0.06 0.07 -0.05 -0.01 0.20 0.01 3 6 -0.01 -0.01 0.02 0.06 -0.07 -0.05 -0.01 -0.20 0.01 4 6 -0.01 -0.01 0.01 -0.08 -0.08 0.11 -0.06 0.04 -0.01 5 1 -0.10 0.01 0.17 0.20 0.03 -0.43 0.21 0.00 -0.09 6 1 -0.08 0.18 0.04 0.03 -0.42 -0.07 0.19 0.03 0.08 7 1 0.08 0.18 -0.04 0.02 0.42 -0.07 0.19 -0.02 0.08 8 1 0.10 0.01 -0.17 0.20 -0.03 -0.43 0.21 0.00 -0.09 9 1 0.02 0.06 -0.02 0.09 0.07 -0.12 0.12 0.05 -0.05 10 1 -0.02 0.06 0.02 0.09 -0.07 -0.12 0.12 -0.05 -0.06 11 6 0.01 0.06 0.00 -0.02 -0.05 -0.01 0.06 0.28 0.02 12 6 -0.01 0.06 0.00 -0.02 0.05 -0.01 0.06 -0.28 0.02 13 1 -0.03 -0.36 0.27 0.05 -0.04 0.10 -0.08 0.11 -0.33 14 1 0.16 -0.37 -0.22 0.08 -0.04 -0.04 -0.28 0.12 0.18 15 1 0.03 -0.36 -0.27 0.05 0.04 0.10 -0.08 -0.11 -0.33 16 1 -0.16 -0.37 0.22 0.08 0.04 -0.04 -0.28 -0.12 0.18 31 32 33 A A A Frequencies -- 1689.7372 1720.4243 3144.6528 Red. masses -- 6.6525 8.8672 1.0978 Frc consts -- 11.1912 15.4635 6.3963 IR Inten -- 3.8902 0.0613 0.0035 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.19 -0.20 0.09 -0.15 -0.12 0.00 0.01 -0.01 2 6 -0.23 0.21 0.22 -0.13 0.43 0.12 0.00 0.00 0.00 3 6 0.23 0.21 -0.22 -0.13 -0.43 0.12 0.00 0.00 0.00 4 6 -0.19 -0.19 0.20 0.09 0.15 -0.12 0.00 0.01 0.01 5 1 -0.04 -0.16 0.16 0.08 -0.10 -0.03 0.01 -0.09 0.01 6 1 0.06 0.21 -0.09 0.12 0.18 0.01 -0.05 -0.06 0.17 7 1 -0.07 0.21 0.09 0.12 -0.18 0.01 0.05 -0.06 -0.16 8 1 0.04 -0.16 -0.16 0.08 0.10 -0.03 -0.01 -0.08 -0.01 9 1 -0.05 -0.36 -0.01 0.07 0.00 0.01 -0.05 0.04 0.06 10 1 0.05 -0.36 0.01 0.07 0.00 0.01 0.05 0.04 -0.06 11 6 -0.01 0.01 -0.01 0.02 -0.31 0.01 0.02 0.00 -0.06 12 6 0.01 0.01 0.01 0.02 0.31 0.01 -0.02 0.00 0.06 13 1 -0.05 -0.03 -0.02 -0.13 -0.03 0.14 0.25 -0.26 -0.34 14 1 -0.01 -0.01 -0.01 0.03 -0.03 -0.18 0.06 0.24 -0.38 15 1 0.05 -0.02 0.02 -0.13 0.03 0.14 -0.24 -0.26 0.34 16 1 0.01 -0.01 0.01 0.03 0.03 -0.18 -0.06 0.24 0.38 34 35 36 A A A Frequencies -- 3149.1615 3150.6406 3174.2008 Red. masses -- 1.0938 1.0915 1.1087 Frc consts -- 6.3910 6.3835 6.5813 IR Inten -- 3.0228 0.7741 7.6452 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.04 -0.01 -0.03 0.04 0.00 0.00 0.00 2 6 -0.01 -0.01 0.01 0.01 0.01 -0.02 0.00 0.00 0.00 3 6 -0.01 0.01 0.01 -0.01 0.01 0.02 0.00 0.00 0.00 4 6 0.01 -0.04 -0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 5 1 0.04 -0.31 0.02 -0.04 0.27 -0.02 -0.01 0.05 -0.01 6 1 -0.16 -0.18 0.54 0.13 0.15 -0.44 0.00 0.00 -0.02 7 1 -0.15 0.17 0.51 -0.14 0.16 0.47 0.00 0.00 -0.01 8 1 0.04 0.30 0.02 0.04 0.29 0.02 -0.01 -0.05 -0.01 9 1 0.13 -0.12 -0.17 0.19 -0.17 -0.25 -0.04 0.03 0.05 10 1 0.14 0.13 -0.18 -0.18 -0.16 0.23 -0.03 -0.03 0.04 11 6 0.00 0.00 0.01 0.01 0.00 -0.02 -0.03 -0.01 0.06 12 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 0.01 0.06 13 1 0.02 -0.02 -0.03 0.08 -0.09 -0.11 0.28 -0.30 -0.40 14 1 0.00 0.01 -0.02 0.02 0.08 -0.12 0.05 0.22 -0.33 15 1 0.03 0.03 -0.04 -0.08 -0.08 0.11 0.28 0.30 -0.40 16 1 0.01 -0.02 -0.03 -0.02 0.08 0.12 0.05 -0.22 -0.33 37 38 39 A A A Frequencies -- 3174.6057 3183.4761 3187.1971 Red. masses -- 1.0850 1.0858 1.0506 Frc consts -- 6.4428 6.4834 6.2881 IR Inten -- 12.3797 42.2519 18.2573 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 0.00 -0.02 0.02 0.00 0.00 -0.01 2 6 -0.03 -0.02 0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 3 6 0.03 -0.02 -0.03 -0.03 0.02 0.04 0.00 0.00 0.00 4 6 0.01 -0.02 -0.02 0.00 0.02 0.02 0.00 0.00 0.00 5 1 -0.03 0.21 -0.02 -0.01 0.09 0.00 -0.01 0.07 -0.01 6 1 0.08 0.08 -0.25 0.07 0.07 -0.22 -0.02 -0.03 0.07 7 1 -0.08 0.08 0.26 0.07 -0.07 -0.22 -0.02 0.03 0.06 8 1 0.03 0.21 0.02 -0.01 -0.09 0.00 -0.01 -0.07 -0.01 9 1 -0.33 0.29 0.42 0.35 -0.31 -0.45 -0.04 0.04 0.06 10 1 0.33 0.29 -0.43 0.35 0.31 -0.45 -0.04 -0.04 0.06 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.02 12 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 -0.02 13 1 0.00 0.00 0.00 0.05 -0.05 -0.07 0.19 -0.18 -0.29 14 1 0.00 0.01 -0.02 -0.01 -0.02 0.04 -0.09 -0.28 0.49 15 1 -0.01 -0.01 0.01 0.05 0.05 -0.07 0.19 0.18 -0.29 16 1 0.00 0.02 0.03 -0.01 0.02 0.04 -0.09 0.28 0.49 40 41 42 A A A Frequencies -- 3195.8821 3197.8473 3198.5388 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3291 6.3561 6.3320 IR Inten -- 2.1493 4.4685 40.7224 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.01 -0.04 -0.02 0.01 -0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.03 0.02 0.01 0.04 -0.02 -0.01 -0.02 0.01 5 1 -0.05 0.47 -0.07 -0.07 0.62 -0.09 -0.04 0.34 -0.05 6 1 -0.07 -0.11 0.26 -0.09 -0.13 0.30 -0.06 -0.08 0.20 7 1 0.07 -0.10 -0.25 -0.08 0.12 0.28 0.07 -0.09 -0.22 8 1 0.05 0.45 0.07 -0.06 -0.60 -0.08 0.04 0.39 0.06 9 1 0.01 -0.01 -0.02 0.02 -0.02 -0.03 0.02 -0.02 -0.03 10 1 -0.01 -0.01 0.02 0.02 0.02 -0.03 -0.02 -0.02 0.03 11 6 0.01 0.03 0.01 0.00 0.00 0.00 -0.01 -0.03 0.00 12 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 13 1 0.14 -0.14 -0.21 -0.05 0.05 0.07 -0.18 0.18 0.27 14 1 -0.05 -0.16 0.29 0.01 0.04 -0.07 0.06 0.19 -0.34 15 1 -0.14 -0.14 0.22 -0.03 -0.03 0.04 0.19 0.18 -0.28 16 1 0.05 -0.17 -0.29 0.01 -0.02 -0.03 -0.06 0.20 0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.37997 467.78506 735.39547 X 0.99964 -0.00103 -0.02693 Y 0.00102 1.00000 -0.00008 Z 0.02693 0.00005 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18516 0.11778 Rotational constants (GHZ): 4.37640 3.85806 2.45411 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.9 (Joules/Mol) 88.86853 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.97 354.93 391.92 560.75 607.20 (Kelvin) 728.16 905.91 986.08 1049.43 1175.01 1260.76 1318.22 1328.33 1350.27 1416.27 1428.03 1505.50 1566.11 1583.46 1584.27 1684.29 1738.48 1824.39 1947.71 1972.43 2004.35 2007.97 2135.36 2216.63 2431.15 2475.30 4524.45 4530.94 4533.06 4566.96 4567.54 4580.31 4585.66 4598.16 4600.98 4601.98 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224016 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.570 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.987 Vibration 1 0.617 1.906 2.707 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.236 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207733D-51 -51.682494 -119.003341 Total V=0 0.287417D+14 13.458512 30.989369 Vib (Bot) 0.527145D-64 -64.278070 -148.005726 Vib (Bot) 1 0.137741D+01 0.139063 0.320204 Vib (Bot) 2 0.792400D+00 -0.101056 -0.232690 Vib (Bot) 3 0.708619D+00 -0.149587 -0.344437 Vib (Bot) 4 0.460730D+00 -0.336553 -0.774942 Vib (Bot) 5 0.415419D+00 -0.381513 -0.878467 Vib (Bot) 6 0.322987D+00 -0.490816 -1.130145 Vib (V=0) 0.729350D+01 0.862936 1.986983 Vib (V=0) 1 0.196535D+01 0.293440 0.675671 Vib (V=0) 2 0.143696D+01 0.157445 0.362531 Vib (V=0) 3 0.136726D+01 0.135851 0.312809 Vib (V=0) 4 0.117991D+01 0.071848 0.165435 Vib (V=0) 5 0.115006D+01 0.060719 0.139811 Vib (V=0) 6 0.109525D+01 0.039513 0.090981 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134828D+06 5.129779 11.811752 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061363 -0.000039831 0.000012544 2 6 0.000028312 -0.000041364 0.000025399 3 6 0.000011822 0.000045077 0.000016925 4 6 -0.000036600 -0.000011228 -0.000009912 5 1 -0.000002548 0.000004650 -0.000008348 6 1 0.000002746 -0.000002924 -0.000004568 7 1 0.000009471 0.000001667 -0.000008029 8 1 0.000006231 -0.000001116 -0.000003040 9 1 0.000000758 -0.000000006 -0.000000967 10 1 -0.000000151 0.000005212 -0.000005000 11 6 0.000047056 -0.000022414 -0.000001934 12 6 0.000006125 0.000061998 -0.000028985 13 1 -0.000001160 0.000008423 0.000000117 14 1 0.000009372 -0.000001859 0.000008987 15 1 -0.000006575 -0.000001236 -0.000000732 16 1 -0.000013496 -0.000005049 0.000007542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061998 RMS 0.000020956 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058894 RMS 0.000012203 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.32812 0.00312 0.01195 0.01678 0.01950 Eigenvalues --- 0.02122 0.02793 0.03216 0.03668 0.03907 Eigenvalues --- 0.04311 0.04418 0.04898 0.05417 0.06457 Eigenvalues --- 0.07983 0.08840 0.09895 0.10585 0.11377 Eigenvalues --- 0.11755 0.12427 0.13055 0.13829 0.16974 Eigenvalues --- 0.27336 0.29363 0.34621 0.34657 0.34720 Eigenvalues --- 0.35005 0.35313 0.36654 0.36777 0.37164 Eigenvalues --- 0.37203 0.37958 0.49029 0.63743 0.71651 Eigenvalues --- 0.89313 1.14722 Eigenvectors required to have negative eigenvalues: R4 R11 R7 R5 D20 1 0.52025 -0.29816 -0.25546 0.22833 0.22132 A3 D26 D28 R1 A5 1 0.20451 -0.19636 0.18495 -0.18028 -0.17991 Angle between quadratic step and forces= 80.83 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066466 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61135 -0.00002 0.00000 -0.00001 -0.00001 2.61134 R2 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07659 R3 2.08017 -0.00001 0.00000 -0.00003 -0.00003 2.08015 R4 4.00428 0.00006 0.00000 0.00055 0.00055 4.00483 R5 2.64088 0.00003 0.00000 -0.00003 -0.00003 2.64085 R6 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R7 2.61128 -0.00003 0.00000 0.00006 0.00006 2.61134 R8 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R9 2.08013 0.00000 0.00000 0.00001 0.00001 2.08015 R10 2.07659 0.00000 0.00000 0.00001 0.00001 2.07659 R11 2.61329 -0.00004 0.00000 0.00003 0.00003 2.61333 R12 2.07909 0.00000 0.00000 0.00002 0.00002 2.07911 R13 2.07800 0.00000 0.00000 0.00001 0.00001 2.07801 R14 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R15 2.07805 -0.00001 0.00000 -0.00003 -0.00003 2.07801 A1 2.09444 0.00000 0.00000 -0.00006 -0.00006 2.09438 A2 2.11610 0.00000 0.00000 0.00005 0.00005 2.11615 A3 1.73378 0.00001 0.00000 0.00001 0.00001 1.73379 A4 2.00258 0.00000 0.00000 0.00007 0.00007 2.00265 A5 1.77393 0.00000 0.00000 0.00000 0.00000 1.77392 A6 1.55122 -0.00001 0.00000 -0.00015 -0.00015 1.55107 A7 2.11502 0.00002 0.00000 0.00005 0.00005 2.11507 A8 2.08819 0.00000 0.00000 0.00001 0.00001 2.08820 A9 2.06643 -0.00002 0.00000 -0.00008 -0.00008 2.06635 A10 2.11504 0.00002 0.00000 0.00003 0.00003 2.11507 A11 2.06635 -0.00001 0.00000 -0.00001 -0.00001 2.06635 A12 2.08823 -0.00001 0.00000 -0.00003 -0.00003 2.08820 A13 2.11622 0.00000 0.00000 -0.00007 -0.00007 2.11615 A14 2.09443 0.00000 0.00000 -0.00005 -0.00005 2.09438 A15 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A16 2.09429 0.00000 0.00000 -0.00005 -0.00005 2.09424 A17 2.09461 0.00000 0.00000 -0.00006 -0.00006 2.09455 A18 2.01203 0.00000 0.00000 -0.00003 -0.00003 2.01199 A19 1.91869 0.00000 0.00000 0.00015 0.00015 1.91884 A20 1.57367 0.00001 0.00000 0.00020 0.00020 1.57387 A21 1.58607 0.00000 0.00000 -0.00029 -0.00029 1.58578 A22 2.09439 -0.00001 0.00000 -0.00015 -0.00015 2.09424 A23 2.09441 0.00001 0.00000 0.00015 0.00015 2.09455 A24 2.01202 0.00000 0.00000 -0.00003 -0.00003 2.01199 D1 -2.95169 0.00001 0.00000 0.00043 0.00043 -2.95126 D2 0.01090 0.00000 0.00000 0.00033 0.00033 0.01123 D3 0.60394 0.00000 0.00000 0.00025 0.00025 0.60419 D4 -2.71666 0.00000 0.00000 0.00015 0.00015 -2.71651 D5 -1.04350 0.00001 0.00000 0.00041 0.00041 -1.04308 D6 1.91909 0.00000 0.00000 0.00031 0.00031 1.91940 D7 0.90582 0.00000 0.00000 -0.00108 -0.00108 0.90475 D8 3.03864 0.00000 0.00000 -0.00112 -0.00112 3.03753 D9 -1.23241 0.00000 0.00000 -0.00115 -0.00115 -1.23356 D10 3.06050 0.00000 0.00000 -0.00114 -0.00114 3.05936 D11 -1.08987 0.00000 0.00000 -0.00118 -0.00118 -1.09105 D12 0.92226 -0.00001 0.00000 -0.00121 -0.00121 0.92105 D13 -1.21478 0.00000 0.00000 -0.00110 -0.00110 -1.21588 D14 0.91804 0.00000 0.00000 -0.00114 -0.00114 0.91690 D15 2.93016 0.00000 0.00000 -0.00117 -0.00117 2.92900 D16 -0.00025 0.00000 0.00000 0.00025 0.00025 0.00000 D17 2.96447 0.00000 0.00000 0.00019 0.00019 2.96467 D18 -2.96501 0.00001 0.00000 0.00035 0.00035 -2.96467 D19 -0.00029 0.00000 0.00000 0.00029 0.00029 0.00000 D20 -0.60395 0.00001 0.00000 -0.00024 -0.00024 -0.60419 D21 2.95116 -0.00001 0.00000 0.00009 0.00009 2.95125 D22 2.71669 0.00001 0.00000 -0.00018 -0.00018 2.71651 D23 -0.01138 0.00000 0.00000 0.00015 0.00015 -0.01123 D24 1.78448 0.00000 0.00000 0.00114 0.00114 1.78562 D25 -0.00085 -0.00001 0.00000 0.00085 0.00085 0.00000 D26 -2.69774 0.00000 0.00000 0.00095 0.00095 -2.69679 D27 -1.80154 0.00001 0.00000 0.00076 0.00076 -1.80077 D28 2.69631 0.00001 0.00000 0.00048 0.00048 2.69679 D29 -0.00057 0.00001 0.00000 0.00057 0.00057 0.00000 Item Value Threshold Converged? 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0991,0.00000255,-0.00000465,0.00000835,-0.00000275,0.00000292,0.000004 57,-0.00000947,-0.00000167,0.00000803,-0.00000623,0.00000112,0.0000030 4,-0.00000076,0.,0.00000097,0.00000015,-0.00000521,0.00000500,-0.00004 706,0.00002241,0.00000193,-0.00000613,-0.00006200,0.00002899,0.0000011 6,-0.00000842,-0.00000012,-0.00000937,0.00000186,-0.00000899,0.0000065 7,0.00000124,0.00000073,0.00001350,0.00000505,-0.00000754|||@ WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 08 21:43:15 2016.