Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3248. 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 15-Mar-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\123.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-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=3900000,71=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=4,11=1,14=-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=3900000,71=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=1,11=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 3.85376 -0.33949 -1.98253 H 4.92374 -0.34612 -1.98227 H 3.31497 -1.25137 -2.13443 C 3.17864 0.81988 -1.79112 H 2.10866 0.82651 -1.79137 H 3.71743 1.73177 -1.63921 C 5.37173 0.38386 0.00025 C 4.67407 1.59236 -0.00095 H 6.47141 0.38394 0.00089 H 5.22427 2.54451 -0.00101 C 3.31887 1.59229 -0.00141 H 2.78015 2.51678 -0.00221 H 2.78576 0.66455 -0.00098 C 4.69395 -0.78968 0.00025 H 5.22513 -1.71852 -0.00056 H 3.62395 -0.7874 0.00106 Add virtual bond connecting atoms C11 and H6 Dist= 3.20D+00. Add virtual bond connecting atoms H13 and C4 Dist= 3.48D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3552 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.07 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.07 calculate D2E/DX2 analytically ! ! R6 R(4,13) 1.8393 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.6914 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.3954 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0997 calculate D2E/DX2 analytically ! ! R10 R(7,14) 1.3552 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0997 calculate D2E/DX2 analytically ! ! R12 R(8,11) 1.3552 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.8865 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.2269 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.8865 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.2269 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 119.8865 calculate D2E/DX2 analytically ! ! A6 A(1,4,13) 99.8825 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 119.8865 calculate D2E/DX2 analytically ! ! A8 A(5,4,13) 77.711 calculate D2E/DX2 analytically ! ! A9 A(6,4,13) 92.3702 calculate D2E/DX2 analytically ! ! A10 A(4,6,11) 87.0501 calculate D2E/DX2 analytically ! ! A11 A(8,7,9) 119.993 calculate D2E/DX2 analytically ! ! A12 A(8,7,14) 119.9942 calculate D2E/DX2 analytically ! ! A13 A(9,7,14) 120.0128 calculate D2E/DX2 analytically ! ! A14 A(7,8,10) 119.9811 calculate D2E/DX2 analytically ! ! A15 A(7,8,11) 119.994 calculate D2E/DX2 analytically ! ! A16 A(10,8,11) 120.0249 calculate D2E/DX2 analytically ! ! A17 A(6,11,8) 76.3899 calculate D2E/DX2 analytically ! ! A18 A(6,11,12) 92.6748 calculate D2E/DX2 analytically ! ! A19 A(6,11,13) 100.9117 calculate D2E/DX2 analytically ! ! A20 A(8,11,12) 120.2269 calculate D2E/DX2 analytically ! ! A21 A(8,11,13) 119.8865 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 119.8865 calculate D2E/DX2 analytically ! ! A23 A(4,13,11) 79.6281 calculate D2E/DX2 analytically ! ! A24 A(7,14,15) 120.2269 calculate D2E/DX2 analytically ! ! A25 A(7,14,16) 119.8865 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 119.8865 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,13) -98.5424 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,13) 81.4576 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,11) -103.985 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,11) 76.015 calculate D2E/DX2 analytically ! ! D9 D(13,4,6,11) -1.1637 calculate D2E/DX2 analytically ! ! D10 D(1,4,13,11) 122.7606 calculate D2E/DX2 analytically ! ! D11 D(5,4,13,11) -118.2241 calculate D2E/DX2 analytically ! ! D12 D(6,4,13,11) 1.8678 calculate D2E/DX2 analytically ! ! D13 D(4,6,11,8) 120.4242 calculate D2E/DX2 analytically ! ! D14 D(4,6,11,12) -119.0966 calculate D2E/DX2 analytically ! ! D15 D(4,6,11,13) 2.0358 calculate D2E/DX2 analytically ! ! D16 D(9,7,8,10) -0.0151 calculate D2E/DX2 analytically ! ! D17 D(9,7,8,11) -179.9846 calculate D2E/DX2 analytically ! ! D18 D(14,7,8,10) -179.9964 calculate D2E/DX2 analytically ! ! D19 D(14,7,8,11) 0.0341 calculate D2E/DX2 analytically ! ! D20 D(8,7,14,15) 179.893 calculate D2E/DX2 analytically ! ! D21 D(8,7,14,16) -0.107 calculate D2E/DX2 analytically ! ! D22 D(9,7,14,15) -0.0883 calculate D2E/DX2 analytically ! ! D23 D(9,7,14,16) 179.9117 calculate D2E/DX2 analytically ! ! D24 D(7,8,11,6) -94.912 calculate D2E/DX2 analytically ! ! D25 D(7,8,11,12) 179.9924 calculate D2E/DX2 analytically ! ! D26 D(7,8,11,13) -0.0076 calculate D2E/DX2 analytically ! ! D27 D(10,8,11,6) 85.1186 calculate D2E/DX2 analytically ! ! D28 D(10,8,11,12) 0.023 calculate D2E/DX2 analytically ! ! D29 D(10,8,11,13) -179.977 calculate D2E/DX2 analytically ! ! D30 D(6,11,13,4) -1.2022 calculate D2E/DX2 analytically ! ! D31 D(8,11,13,4) -81.6695 calculate D2E/DX2 analytically ! ! D32 D(12,11,13,4) 98.3305 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 84 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 3.853758 -0.339490 -1.982526 2 1 0 4.923738 -0.346119 -1.982272 3 1 0 3.314971 -1.251375 -2.134430 4 6 0 3.178639 0.819882 -1.791117 5 1 0 2.108660 0.826511 -1.791372 6 1 0 3.717426 1.731767 -1.639214 7 6 0 5.371726 0.383856 0.000251 8 6 0 4.674072 1.592365 -0.000948 9 1 0 6.471406 0.383936 0.000885 10 1 0 5.224272 2.544508 -0.001007 11 6 0 3.318872 1.592289 -0.001413 12 1 0 2.780155 2.516779 -0.002210 13 1 0 2.785760 0.664554 -0.000982 14 6 0 4.693949 -0.789680 0.000251 15 1 0 5.225135 -1.718519 -0.000558 16 1 0 3.623952 -0.787400 0.001064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 H 2.103938 2.427032 3.050630 1.070000 1.852234 7 C 2.599781 2.159619 3.385422 2.865092 3.748795 8 C 2.886456 2.783109 3.806016 2.457185 3.220791 9 H 3.362937 2.619384 4.146914 3.774075 4.737258 10 H 3.757948 3.517308 4.754540 3.219230 3.982959 11 C 2.818276 3.202627 3.554743 1.954308 2.292375 12 H 3.637657 4.088004 4.362496 2.497687 2.551277 13 H 2.464801 3.085112 2.915895 1.839311 1.920987 14 C 2.200000 2.044492 2.582945 2.845322 3.536341 15 H 2.776795 2.429302 2.901785 3.719909 4.404158 16 H 2.046476 2.412010 2.207051 2.448177 2.848446 6 7 8 9 10 6 H 0.000000 7 C 2.690988 0.000000 8 C 1.902241 1.395427 0.000000 9 H 3.477209 1.099680 2.165806 0.000000 10 H 2.369568 2.165678 1.099680 2.494678 0.000000 11 C 1.691358 2.382126 1.355200 3.376180 2.130087 12 H 2.043160 3.356429 2.107479 4.263141 2.444275 13 H 2.165813 2.601156 2.103938 3.696314 3.079053 14 C 3.162141 1.355200 2.382128 2.129959 3.376100 15 H 4.106440 2.107479 3.356429 2.444076 4.263027 16 H 3.007565 2.103938 2.601160 3.078964 3.696300 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.852234 0.000000 14 C 2.750384 3.820378 2.399163 0.000000 15 H 3.820377 4.890366 3.410218 1.070000 0.000000 16 H 2.399166 3.410221 1.676526 1.070000 1.852234 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 -0.631872 -1.431969 -0.374170 2 1 0 0.196465 -1.405939 -1.050986 3 1 0 -0.812021 -2.307073 0.214591 4 6 0 -1.453614 -0.360385 -0.260086 5 1 0 -2.281952 -0.386415 0.416729 6 1 0 -1.273466 0.514719 -0.848847 7 6 0 1.344619 0.254497 -0.283751 8 6 0 0.385845 1.268194 -0.303425 9 1 0 2.193755 0.287345 -0.981739 10 1 0 0.479894 2.099765 -1.016827 11 6 0 -0.660434 1.227897 0.556949 12 1 0 -1.397695 2.003273 0.545169 13 1 0 -0.749571 0.417924 1.250418 14 6 0 1.228938 -0.770457 0.595256 15 1 0 1.961039 -1.550607 0.612402 16 1 0 0.402665 -0.799662 1.274461 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5939238 4.2810722 2.6964790 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 148.0675852621 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(RPM6) = 0.196953239396 A.U. after 16 cycles NFock= 15 Conv=0.68D-08 -V/T= 1.0093 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=1.69D-02 Max=9.62D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.86D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.27D-04 Max=6.14D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.14D-04 Max=8.81D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.94D-05 Max=1.54D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.81D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.78D-07 Max=6.89D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.91D-07 Max=1.20D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.83D-08 Max=1.78D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.36D-09 Max=1.37D-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 -- -1.14142 -0.96840 -0.94868 -0.81626 -0.74632 Alpha occ. eigenvalues -- -0.65533 -0.64515 -0.61392 -0.55168 -0.51606 Alpha occ. eigenvalues -- -0.51231 -0.46890 -0.46232 -0.43982 -0.42904 Alpha occ. eigenvalues -- -0.33936 -0.31761 Alpha virt. eigenvalues -- 0.00573 0.03872 0.08833 0.17762 0.18293 Alpha virt. eigenvalues -- 0.20654 0.21165 0.21379 0.21569 0.21773 Alpha virt. eigenvalues -- 0.22042 0.23084 0.23675 0.23932 0.24320 Alpha virt. eigenvalues -- 0.24847 0.24891 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.303684 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.835007 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.861448 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.354760 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857099 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.802075 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 4.133361 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.210709 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858850 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851714 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.252264 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855776 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 13 H 0.821746 0.000000 0.000000 0.000000 14 C 0.000000 4.310407 0.000000 0.000000 15 H 0.000000 0.000000 0.855404 0.000000 16 H 0.000000 0.000000 0.000000 0.835696 Mulliken charges: 1 1 C -0.303684 2 H 0.164993 3 H 0.138552 4 C -0.354760 5 H 0.142901 6 H 0.197925 7 C -0.133361 8 C -0.210709 9 H 0.141150 10 H 0.148286 11 C -0.252264 12 H 0.144224 13 H 0.178254 14 C -0.310407 15 H 0.144596 16 H 0.164304 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000139 4 C -0.013933 7 C 0.007788 8 C -0.062423 11 C 0.070214 14 C -0.001507 APT charges: 1 1 C -0.303684 2 H 0.164993 3 H 0.138552 4 C -0.354760 5 H 0.142901 6 H 0.197925 7 C -0.133361 8 C -0.210709 9 H 0.141150 10 H 0.148286 11 C -0.252264 12 H 0.144224 13 H 0.178254 14 C -0.310407 15 H 0.144596 16 H 0.164304 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000139 4 C -0.013933 7 C 0.007788 8 C -0.062423 11 C 0.070214 14 C -0.001507 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2085 Y= 0.1443 Z= 0.3105 Tot= 0.4009 N-N= 1.480675852621D+02 E-N=-2.534012280782D+02 KE=-2.119491231415D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 47.069 -7.999 51.758 -8.738 -7.108 24.513 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 -0.011411291 0.001142155 -0.021479963 2 1 0.006809111 -0.006052487 -0.028949068 3 1 0.002545240 -0.007689944 -0.004982145 4 6 -0.013821420 -0.022558291 -0.058747222 5 1 -0.009580859 0.004047633 -0.010423852 6 1 -0.001746993 0.023487485 -0.064565856 7 6 0.036997298 -0.019408935 0.023776626 8 6 0.024473857 0.041868061 0.044565618 9 1 -0.003348377 0.002173356 -0.000064394 10 1 0.000509761 -0.003907951 0.000468712 11 6 -0.003414942 0.023180903 0.046571489 12 1 -0.009475369 0.004655910 0.004947138 13 1 -0.022063376 -0.008861072 0.036418932 14 6 0.016740684 -0.009087938 0.011545089 15 1 -0.003042958 -0.007650141 0.000772682 16 1 -0.010170366 -0.015338746 0.020146215 ------------------------------------------------------------------- Cartesian Forces: Max 0.064565856 RMS 0.022094001 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.104150934 RMS 0.035625699 Search for a saddle point. Step number 1 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05224 -0.01467 0.00207 0.00472 0.01117 Eigenvalues --- 0.01356 0.01793 0.02253 0.02427 0.03283 Eigenvalues --- 0.03777 0.04955 0.05233 0.06625 0.07908 Eigenvalues --- 0.08649 0.08780 0.08885 0.09651 0.11084 Eigenvalues --- 0.11549 0.12266 0.12867 0.13327 0.18404 Eigenvalues --- 0.19609 0.24423 0.25255 0.26974 0.27048 Eigenvalues --- 0.27391 0.28082 0.28179 0.28382 0.28585 Eigenvalues --- 0.29159 0.44667 0.48930 0.68977 0.72992 Eigenvalues --- 0.85298 1.32208 Eigenvectors required to have negative eigenvalues: D26 D21 D29 D3 A19 1 -0.31871 0.29565 -0.23379 0.22973 -0.22747 D5 D1 A23 A10 D31 1 -0.22131 0.21943 0.20952 0.20873 0.19289 RFO step: Lambda0=2.399822829D-02 Lambda=-1.13644147D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.451 Iteration 1 RMS(Cart)= 0.12562184 RMS(Int)= 0.00896479 Iteration 2 RMS(Cart)= 0.02115405 RMS(Int)= 0.00154751 Iteration 3 RMS(Cart)= 0.00023232 RMS(Int)= 0.00154364 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00154364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00684 0.00000 0.00862 0.00862 2.03063 R2 2.02201 0.00598 0.00000 0.00512 0.00512 2.02712 R3 2.56096 0.01758 0.00000 0.00346 0.00346 2.56442 R4 2.02201 0.00961 0.00000 -0.00070 -0.00070 2.02130 R5 2.02201 0.03061 0.00000 0.00787 0.00828 2.03029 R6 3.47579 0.08761 0.00000 0.16124 0.16195 3.63774 R7 3.19620 0.08932 0.00000 0.08983 0.08913 3.28533 R8 2.63697 0.06134 0.00000 0.03584 0.03584 2.67282 R9 2.07809 -0.00335 0.00000 -0.00045 -0.00045 2.07764 R10 2.56096 0.02601 0.00000 -0.00399 -0.00399 2.55697 R11 2.07809 -0.00313 0.00000 -0.01062 -0.01062 2.06747 R12 2.56096 0.06219 0.00000 0.01505 0.01505 2.57601 R13 2.02201 0.00879 0.00000 0.00136 0.00136 2.02337 R14 2.02201 0.03169 0.00000 0.00307 0.00254 2.02454 R15 2.02201 0.00513 0.00000 0.00296 0.00296 2.02496 R16 2.02201 0.01015 0.00000 0.00493 0.00493 2.02694 A1 2.09241 -0.01152 0.00000 -0.00330 -0.00361 2.08881 A2 2.09836 0.01005 0.00000 -0.01660 -0.01691 2.08145 A3 2.09241 0.00147 0.00000 0.01990 0.01959 2.11200 A4 2.09836 -0.00890 0.00000 0.02972 0.02861 2.12697 A5 2.09241 0.02278 0.00000 -0.07527 -0.07515 2.01726 A6 1.74328 0.06535 0.00000 0.08221 0.08303 1.82631 A7 2.09241 -0.01388 0.00000 0.04555 0.04475 2.13716 A8 1.35631 -0.00887 0.00000 -0.00801 -0.00845 1.34786 A9 1.61216 -0.03453 0.00000 -0.00490 -0.00304 1.60913 A10 1.51931 0.03859 0.00000 0.00112 -0.00235 1.51696 A11 2.09427 -0.02537 0.00000 -0.04125 -0.04184 2.05243 A12 2.09429 0.04621 0.00000 0.05403 0.05343 2.14772 A13 2.09462 -0.02084 0.00000 -0.01279 -0.01342 2.08120 A14 2.09407 -0.03216 0.00000 -0.01832 -0.01842 2.07564 A15 2.09429 0.05929 0.00000 0.00319 0.00307 2.09736 A16 2.09483 -0.02714 0.00000 0.01511 0.01499 2.10982 A17 1.33326 0.10415 0.00000 0.11086 0.11553 1.44879 A18 1.61748 -0.03336 0.00000 -0.07553 -0.07680 1.54068 A19 1.76124 -0.04212 0.00000 0.03578 0.03928 1.80052 A20 2.09836 -0.01391 0.00000 0.01724 0.01770 2.11605 A21 2.09241 0.02693 0.00000 -0.07828 -0.08185 2.01057 A22 2.09241 -0.01303 0.00000 0.06104 0.06064 2.15305 A23 1.38977 0.03837 0.00000 -0.02986 -0.03341 1.35637 A24 2.09836 -0.00167 0.00000 0.00382 0.00356 2.10191 A25 2.09241 0.01635 0.00000 0.01730 0.01703 2.10945 A26 2.09241 -0.01469 0.00000 -0.02112 -0.02139 2.07103 D1 3.14159 -0.03480 0.00000 -0.01770 -0.01819 3.12340 D2 0.00000 -0.00428 0.00000 0.04630 0.04471 0.04471 D3 -1.71989 -0.00910 0.00000 0.02192 0.02402 -1.69587 D4 0.00000 -0.01660 0.00000 0.02867 0.02817 0.02817 D5 3.14159 0.01392 0.00000 0.09267 0.09107 -3.05052 D6 1.42170 0.00910 0.00000 0.06829 0.07038 1.49209 D7 -1.81488 -0.05509 0.00000 -0.04832 -0.04853 -1.86341 D8 1.32671 -0.02467 0.00000 0.01546 0.01478 1.34149 D9 -0.02031 0.00440 0.00000 0.03159 0.03111 0.01080 D10 2.14258 0.01866 0.00000 -0.11552 -0.11550 2.02708 D11 -2.06340 -0.00113 0.00000 -0.09817 -0.09799 -2.16139 D12 0.03260 -0.00682 0.00000 -0.04967 -0.05051 -0.01791 D13 2.10180 0.03662 0.00000 -0.13060 -0.12647 1.97533 D14 -2.07863 0.02152 0.00000 -0.10345 -0.10400 -2.18263 D15 0.03553 -0.00759 0.00000 -0.05344 -0.05544 -0.01991 D16 -0.00026 -0.02718 0.00000 0.03265 0.03308 0.03282 D17 -3.14132 -0.00819 0.00000 0.06091 0.06100 -3.08032 D18 -3.14153 -0.04545 0.00000 0.09836 0.09827 -3.04326 D19 0.00060 -0.02646 0.00000 0.12662 0.12619 0.12678 D20 3.13972 0.00981 0.00000 -0.04747 -0.04772 3.09201 D21 -0.00187 -0.00852 0.00000 -0.09087 -0.09111 -0.09298 D22 -0.00154 -0.00846 0.00000 0.01826 0.01849 0.01695 D23 3.14005 -0.02680 0.00000 -0.02515 -0.02490 3.11515 D24 -1.65653 -0.03497 0.00000 -0.06373 -0.06026 -1.71678 D25 3.14146 -0.06228 0.00000 -0.03564 -0.03577 3.10569 D26 -0.00013 -0.03154 0.00000 0.05492 0.05127 0.05114 D27 1.48560 -0.01597 0.00000 -0.03545 -0.03177 1.45383 D28 0.00040 -0.04328 0.00000 -0.00736 -0.00729 -0.00688 D29 -3.14119 -0.01253 0.00000 0.08320 0.07976 -3.06143 D30 -0.02098 0.00480 0.00000 0.03232 0.03234 0.01136 D31 -1.42540 -0.09525 0.00000 -0.10795 -0.10593 -1.53133 D32 1.71619 -0.06461 0.00000 -0.01770 -0.01682 1.69937 Item Value Threshold Converged? Maximum Force 0.104151 0.000450 NO RMS Force 0.035626 0.000300 NO Maximum Displacement 0.473903 0.001800 NO RMS Displacement 0.133005 0.001200 NO Predicted change in Energy=-3.757909D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.887010 -0.261881 -2.064760 2 1 0 4.942989 -0.095340 -2.173637 3 1 0 3.485936 -1.245147 -2.216513 4 6 0 3.074668 0.789643 -1.789199 5 1 0 2.016061 0.674213 -1.688547 6 1 0 3.557329 1.748230 -1.739710 7 6 0 5.343411 0.325906 0.088476 8 6 0 4.704247 1.583064 -0.018924 9 1 0 6.441515 0.315755 0.141692 10 1 0 5.319156 2.486157 -0.076144 11 6 0 3.343381 1.662144 -0.016553 12 1 0 2.841947 2.606995 -0.064133 13 1 0 2.832594 0.730300 0.119607 14 6 0 4.672413 -0.848570 0.053607 15 1 0 5.203480 -1.778437 0.093182 16 1 0 3.600356 -0.869169 0.025961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074561 0.000000 3 H 1.072707 1.856582 0.000000 4 C 1.357033 2.102763 2.119459 0.000000 5 H 2.125620 3.065034 2.474514 1.069628 0.000000 6 H 2.062740 2.346720 3.031953 1.074384 1.879266 7 C 2.665150 2.335581 3.351327 2.981260 3.788190 8 C 2.873526 2.741683 3.783181 2.533559 3.292416 9 H 3.424557 2.788428 4.090599 3.910060 4.802386 10 H 3.682030 3.347402 4.675949 3.294001 4.097978 11 C 2.862265 3.209440 3.648627 1.993925 2.352307 12 H 3.650359 4.020821 4.459424 2.516502 2.656400 13 H 2.620625 3.224037 3.128370 1.925009 1.984766 14 C 2.334211 2.366681 2.591997 2.938105 3.522807 15 H 2.947838 2.835337 2.927294 3.830174 4.398828 16 H 2.195925 2.690670 2.276652 2.514520 2.798492 6 7 8 9 10 6 H 0.000000 7 C 2.924954 0.000000 8 C 2.074562 1.414394 0.000000 9 H 3.729636 1.099440 2.156379 0.000000 10 H 2.532986 2.166649 1.094058 2.453117 0.000000 11 C 1.738521 2.407630 1.363164 3.381751 2.141550 12 H 2.014152 3.388802 2.125709 4.271889 2.480183 13 H 2.240197 2.543365 2.061427 3.632718 3.050301 14 C 3.347053 1.353088 2.432924 2.119702 3.399340 15 H 4.301939 2.108995 3.400219 2.433254 4.269521 16 H 3.157566 2.114321 2.689617 3.080524 3.771327 11 12 13 14 15 11 C 0.000000 12 H 1.070721 0.000000 13 H 1.071342 1.885692 0.000000 14 C 2.841642 3.912211 2.425307 0.000000 15 H 3.912749 4.983332 3.451891 1.071565 0.000000 16 H 2.544678 3.559076 1.776662 1.072611 1.844259 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 -0.745881 -1.382384 -0.452061 2 1 0 -0.080230 -1.291383 -1.290696 3 1 0 -0.804812 -2.311442 0.080930 4 6 0 -1.538981 -0.333166 -0.117886 5 1 0 -2.228367 -0.383885 0.698371 6 1 0 -1.470662 0.523738 -0.762362 7 6 0 1.391453 0.197510 -0.255184 8 6 0 0.436041 1.235187 -0.359709 9 1 0 2.241365 0.215624 -0.952385 10 1 0 0.559045 1.991002 -1.141102 11 6 0 -0.599671 1.304383 0.523881 12 1 0 -1.314118 2.100720 0.480789 13 1 0 -0.589904 0.562848 1.297059 14 6 0 1.263571 -0.839627 0.604375 15 1 0 1.990392 -1.626916 0.616941 16 1 0 0.458095 -0.871727 1.311957 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4942386 4.0123956 2.5868319 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 146.3737490871 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: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\123.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999631 0.002043 -0.016810 0.021263 Ang= 3.12 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(RPM6) = 0.160923132471 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 1.0076 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 -0.016029666 0.004828849 -0.013387065 2 1 0.003742779 -0.005845058 -0.012790736 3 1 0.004046134 -0.004855457 -0.002995380 4 6 -0.000500376 -0.029083599 -0.052685458 5 1 -0.007462511 0.003151512 -0.006519910 6 1 -0.010623381 0.020650054 -0.045366446 7 6 0.024788661 -0.018192432 0.009366055 8 6 0.008637734 0.030999136 0.033480207 9 1 -0.002135046 0.001447010 0.000416266 10 1 0.000085050 -0.002482859 -0.000610280 11 6 0.022919707 0.015140872 0.042134822 12 1 -0.008240924 0.002172251 0.003602809 13 1 -0.022755567 -0.003642750 0.026643879 14 6 0.012517295 0.001924594 0.008629119 15 1 -0.002938585 -0.005752681 -0.000375848 16 1 -0.006051303 -0.010459440 0.010457964 ------------------------------------------------------------------- Cartesian Forces: Max 0.052685458 RMS 0.017463762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065615435 RMS 0.022410609 Search for a saddle point. Step number 2 out of a maximum of 84 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 --- -0.04167 -0.00068 0.00273 0.00484 0.01163 Eigenvalues --- 0.01421 0.01802 0.02259 0.02428 0.03280 Eigenvalues --- 0.03823 0.04921 0.05347 0.06469 0.07971 Eigenvalues --- 0.08659 0.08766 0.08867 0.09661 0.11075 Eigenvalues --- 0.11562 0.12293 0.12922 0.13320 0.18408 Eigenvalues --- 0.19629 0.24383 0.25253 0.26968 0.27042 Eigenvalues --- 0.27330 0.28077 0.28177 0.28382 0.28608 Eigenvalues --- 0.29102 0.44706 0.48994 0.68981 0.73033 Eigenvalues --- 0.85335 1.32124 Eigenvectors required to have negative eigenvalues: D26 D21 D3 D1 A10 1 0.35292 -0.29901 -0.29640 -0.26248 -0.24297 A9 A19 D23 A23 D29 1 0.22248 0.22129 -0.21505 -0.19979 0.19696 RFO step: Lambda0=2.362188351D-02 Lambda=-6.79717938D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.507 Iteration 1 RMS(Cart)= 0.11115378 RMS(Int)= 0.00631718 Iteration 2 RMS(Cart)= 0.01766724 RMS(Int)= 0.00177177 Iteration 3 RMS(Cart)= 0.00015155 RMS(Int)= 0.00177077 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00177077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03063 0.00407 0.00000 0.00675 0.00675 2.03737 R2 2.02712 0.00336 0.00000 0.00145 0.00145 2.02857 R3 2.56442 0.00554 0.00000 -0.00266 -0.00266 2.56176 R4 2.02130 0.00643 0.00000 0.00996 0.00996 2.03127 R5 2.03029 0.02425 0.00000 0.00426 0.00427 2.03456 R6 3.63774 0.06322 0.00000 0.11002 0.10941 3.74715 R7 3.28533 0.06562 0.00000 0.17148 0.17202 3.45735 R8 2.67282 0.04158 0.00000 0.00890 0.00890 2.68172 R9 2.07764 -0.00213 0.00000 -0.00896 -0.00896 2.06868 R10 2.55697 0.01017 0.00000 -0.00440 -0.00440 2.55257 R11 2.06747 -0.00197 0.00000 0.00222 0.00222 2.06969 R12 2.57601 0.03488 0.00000 0.01618 0.01618 2.59219 R13 2.02337 0.00562 0.00000 0.00876 0.00876 2.03213 R14 2.02454 0.02173 0.00000 -0.00773 -0.00752 2.01702 R15 2.02496 0.00352 0.00000 0.00375 0.00375 2.02871 R16 2.02694 0.00598 0.00000 0.01052 0.01052 2.03746 A1 2.08881 -0.00981 0.00000 -0.01556 -0.01567 2.07313 A2 2.08145 0.00737 0.00000 -0.00015 -0.00027 2.08118 A3 2.11200 0.00217 0.00000 0.01457 0.01446 2.12646 A4 2.12697 -0.00696 0.00000 -0.01041 -0.01075 2.11621 A5 2.01726 0.01803 0.00000 -0.00376 -0.00413 2.01313 A6 1.82631 0.03589 0.00000 -0.04390 -0.04297 1.78334 A7 2.13716 -0.01195 0.00000 0.01047 0.00927 2.14643 A8 1.34786 -0.00286 0.00000 0.02812 0.02758 1.37544 A9 1.60913 -0.02252 0.00000 0.07205 0.07152 1.68065 A10 1.51696 0.02473 0.00000 -0.07796 -0.07793 1.43903 A11 2.05243 -0.01630 0.00000 0.00892 0.00891 2.06135 A12 2.14772 0.02891 0.00000 -0.02741 -0.02741 2.12031 A13 2.08120 -0.01203 0.00000 0.01885 0.01884 2.10005 A14 2.07564 -0.02301 0.00000 -0.00071 -0.00239 2.07325 A15 2.09736 0.04158 0.00000 0.07036 0.06879 2.16615 A16 2.10982 -0.01880 0.00000 -0.06702 -0.06850 2.04132 A17 1.44879 0.06292 0.00000 0.03529 0.03834 1.48713 A18 1.54068 -0.01689 0.00000 0.05310 0.05314 1.59382 A19 1.80052 -0.02853 0.00000 0.05076 0.04850 1.84902 A20 2.11605 -0.01041 0.00000 -0.08495 -0.08909 2.02696 A21 2.01057 0.02000 0.00000 0.01110 0.00668 2.01724 A22 2.15305 -0.01098 0.00000 0.05959 0.05344 2.20649 A23 1.35637 0.02615 0.00000 -0.04306 -0.04414 1.31222 A24 2.10191 0.00034 0.00000 0.01931 0.01911 2.12103 A25 2.10945 0.01000 0.00000 -0.00576 -0.00596 2.10349 A26 2.07103 -0.01065 0.00000 -0.01495 -0.01515 2.05588 D1 3.12340 -0.01725 0.00000 -0.09180 -0.09165 3.03175 D2 0.04471 -0.00147 0.00000 -0.02739 -0.02776 0.01695 D3 -1.69587 -0.00060 0.00000 -0.08650 -0.08627 -1.78214 D4 0.02817 -0.00998 0.00000 -0.06277 -0.06263 -0.03446 D5 -3.05052 0.00580 0.00000 0.00163 0.00126 -3.04926 D6 1.49209 0.00667 0.00000 -0.05747 -0.05725 1.43483 D7 -1.86341 -0.02767 0.00000 -0.03384 -0.03341 -1.89681 D8 1.34149 -0.01199 0.00000 0.03182 0.03252 1.37401 D9 0.01080 0.00457 0.00000 -0.04693 -0.04565 -0.03485 D10 2.02708 0.01055 0.00000 0.08759 0.08791 2.11499 D11 -2.16139 -0.00116 0.00000 0.08644 0.08564 -2.07575 D12 -0.01791 -0.00766 0.00000 0.07674 0.07919 0.06128 D13 1.97533 0.02559 0.00000 0.10273 0.10321 2.07854 D14 -2.18263 0.01078 0.00000 0.00405 0.00466 -2.17798 D15 -0.01991 -0.00844 0.00000 0.08569 0.08687 0.06696 D16 0.03282 -0.01370 0.00000 -0.04942 -0.04827 -0.01545 D17 -3.08032 -0.00419 0.00000 -0.15340 -0.15457 3.04830 D18 -3.04326 -0.02352 0.00000 -0.05664 -0.05547 -3.09874 D19 0.12678 -0.01400 0.00000 -0.16062 -0.16177 -0.03499 D20 3.09201 0.00453 0.00000 -0.00084 -0.00084 3.09116 D21 -0.09298 -0.00425 0.00000 -0.03934 -0.03932 -0.13230 D22 0.01695 -0.00532 0.00000 -0.00778 -0.00779 0.00916 D23 3.11515 -0.01410 0.00000 -0.04628 -0.04628 3.06888 D24 -1.71678 -0.01430 0.00000 0.14012 0.13726 -1.57952 D25 3.10569 -0.03552 0.00000 0.03901 0.04260 -3.13490 D26 0.05114 -0.01781 0.00000 0.21196 0.20878 0.25991 D27 1.45383 -0.00455 0.00000 0.03292 0.03170 1.48554 D28 -0.00688 -0.02577 0.00000 -0.06819 -0.06296 -0.06985 D29 -3.06143 -0.00807 0.00000 0.10477 0.10322 -2.95822 D30 0.01136 0.00470 0.00000 -0.04913 -0.04862 -0.03726 D31 -1.53133 -0.05739 0.00000 -0.11491 -0.11711 -1.64844 D32 1.69937 -0.03934 0.00000 0.07028 0.07707 1.77644 Item Value Threshold Converged? Maximum Force 0.065615 0.000450 NO RMS Force 0.022411 0.000300 NO Maximum Displacement 0.367547 0.001800 NO RMS Displacement 0.118887 0.001200 NO Predicted change in Energy=-1.983882D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.779594 -0.322164 -2.083123 2 1 0 4.847040 -0.265966 -2.223712 3 1 0 3.292573 -1.271994 -2.197033 4 6 0 3.081021 0.816670 -1.853406 5 1 0 2.007080 0.812566 -1.808186 6 1 0 3.664542 1.721426 -1.844634 7 6 0 5.401855 0.350710 0.131094 8 6 0 4.673194 1.567973 0.096624 9 1 0 6.494746 0.404594 0.163457 10 1 0 5.224993 2.513793 0.118353 11 6 0 3.311650 1.645586 -0.051044 12 1 0 2.892508 2.635780 -0.066384 13 1 0 2.778522 0.734088 0.104549 14 6 0 4.779935 -0.846099 0.057513 15 1 0 5.333169 -1.765903 0.037487 16 1 0 3.704071 -0.907197 0.092852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078131 0.000000 3 H 1.073472 1.851803 0.000000 4 C 1.355624 2.104294 2.127288 0.000000 5 H 2.122501 3.066149 2.479735 1.074901 0.000000 6 H 2.060673 2.343444 3.036957 1.076641 1.890644 7 C 2.826172 2.496642 3.535875 3.088953 3.936828 8 C 3.020337 2.962687 3.902869 2.627182 3.362604 9 H 3.598242 2.977106 4.317033 3.986359 4.918634 10 H 3.870185 3.654474 4.840191 3.371153 4.118336 11 C 2.867117 3.275965 3.621865 1.997198 2.341660 12 H 3.688304 4.110279 4.468827 2.556979 2.672445 13 H 2.627493 3.271036 3.096109 1.982905 2.063937 14 C 2.420229 2.354792 2.734339 3.050036 3.731049 15 H 2.999160 2.756655 3.066114 3.913736 4.595419 16 H 2.254514 2.661583 2.354990 2.673542 3.074298 6 7 8 9 10 6 H 0.000000 7 C 2.966584 0.000000 8 C 2.193037 1.419106 0.000000 9 H 3.711674 1.094696 2.162398 0.000000 10 H 2.629862 2.170339 1.095230 2.462321 0.000000 11 C 1.829550 2.465530 1.371726 3.423182 2.107928 12 H 2.143421 3.399612 2.082697 4.243481 2.342967 13 H 2.357792 2.651331 2.070074 3.731267 3.025352 14 C 3.384442 1.350760 2.416747 2.125096 3.389787 15 H 4.299785 2.119795 3.399087 2.464992 4.281826 16 H 3.265742 2.113354 2.658135 3.084420 3.743932 11 12 13 14 15 11 C 0.000000 12 H 1.075359 0.000000 13 H 1.067362 1.912757 0.000000 14 C 2.894157 3.962476 2.550462 0.000000 15 H 3.966439 5.034126 3.575007 1.073549 0.000000 16 H 2.586775 3.638224 1.884302 1.078177 1.842390 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.096847 -1.250730 -0.357353 2 1 0 -0.424046 -1.421594 -1.182283 3 1 0 -1.384477 -2.083424 0.256025 4 6 0 -1.621280 -0.013918 -0.175739 5 1 0 -2.370570 0.169656 0.572777 6 1 0 -1.327277 0.722775 -0.903751 7 6 0 1.465500 -0.060817 -0.281661 8 6 0 0.730282 1.152983 -0.278627 9 1 0 2.273109 -0.172768 -1.012136 10 1 0 1.003763 1.937068 -0.992733 11 6 0 -0.369564 1.384205 0.507825 12 1 0 -0.833000 2.348829 0.402347 13 1 0 -0.515727 0.695195 1.309800 14 6 0 1.143982 -1.082410 0.541459 15 1 0 1.670556 -2.017345 0.507946 16 1 0 0.395224 -0.954275 1.306579 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5029366 3.7619748 2.4185518 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 144.8611904703 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: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\123.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994980 0.002361 -0.002566 0.100013 Ang= 11.49 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(RPM6) = 0.141703690578 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 1.0067 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 -0.010286347 0.006368679 -0.010939208 2 1 0.001472977 -0.006421159 -0.007465303 3 1 0.003163394 -0.003913460 -0.000820776 4 6 0.002589860 -0.025891945 -0.042959931 5 1 -0.004122951 0.004672303 -0.004498516 6 1 -0.006618566 0.017072754 -0.034209806 7 6 0.011785656 -0.014165117 0.005746128 8 6 -0.002887624 0.029038833 0.014815056 9 1 -0.001173645 0.001423818 0.000316206 10 1 0.004092285 -0.003021486 0.000126825 11 6 0.034610556 0.009720572 0.049729512 12 1 -0.013525469 -0.001436601 -0.000557155 13 1 -0.022097247 -0.002502407 0.017278388 14 6 0.008013083 0.001493125 0.008845229 15 1 -0.002414963 -0.003934593 -0.001109337 16 1 -0.002600999 -0.008503316 0.005702689 ------------------------------------------------------------------- Cartesian Forces: Max 0.049729512 RMS 0.015120452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049180319 RMS 0.015331071 Search for a saddle point. Step number 3 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03202 -0.00473 0.00465 0.01075 0.01169 Eigenvalues --- 0.01515 0.01793 0.02365 0.02432 0.03330 Eigenvalues --- 0.03810 0.04779 0.05308 0.06304 0.08008 Eigenvalues --- 0.08737 0.08840 0.08917 0.09652 0.11081 Eigenvalues --- 0.11570 0.12257 0.12916 0.13271 0.18280 Eigenvalues --- 0.19775 0.24330 0.25213 0.26958 0.27034 Eigenvalues --- 0.27286 0.28070 0.28174 0.28381 0.28602 Eigenvalues --- 0.29006 0.44674 0.48981 0.68979 0.73033 Eigenvalues --- 0.85319 1.31625 Eigenvectors required to have negative eigenvalues: D21 D3 D1 D26 D23 1 -0.35939 -0.33159 -0.28722 0.26770 -0.24108 A10 A9 D5 A19 A23 1 -0.23653 0.22619 0.20827 0.19868 -0.18818 RFO step: Lambda0=2.073587195D-02 Lambda=-4.34224514D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.470 Iteration 1 RMS(Cart)= 0.07550275 RMS(Int)= 0.00433593 Iteration 2 RMS(Cart)= 0.00613863 RMS(Int)= 0.00067422 Iteration 3 RMS(Cart)= 0.00003210 RMS(Int)= 0.00067372 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00067372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03737 0.00210 0.00000 0.00816 0.00816 2.04553 R2 2.02857 0.00211 0.00000 0.00098 0.00098 2.02955 R3 2.56176 0.00368 0.00000 0.02141 0.02141 2.58317 R4 2.03127 0.00391 0.00000 0.00493 0.00493 2.03619 R5 2.03456 0.01694 0.00000 -0.00788 -0.00705 2.02751 R6 3.74715 0.04739 0.00000 0.08233 0.08306 3.83021 R7 3.45735 0.04918 0.00000 0.22340 0.22266 3.68000 R8 2.68172 0.02778 0.00000 -0.00316 -0.00316 2.67856 R9 2.06868 -0.00109 0.00000 -0.00543 -0.00543 2.06325 R10 2.55257 0.00759 0.00000 0.01606 0.01606 2.56862 R11 2.06969 -0.00055 0.00000 -0.00229 -0.00229 2.06739 R12 2.59219 0.01828 0.00000 0.00904 0.00904 2.60123 R13 2.03213 0.00396 0.00000 0.00389 0.00389 2.03602 R14 2.01702 0.01649 0.00000 0.00980 0.00892 2.02594 R15 2.02871 0.00215 0.00000 0.00291 0.00291 2.03162 R16 2.03746 0.00326 0.00000 0.01065 0.01065 2.04811 A1 2.07313 -0.00819 0.00000 -0.00469 -0.00663 2.06651 A2 2.08118 0.00676 0.00000 -0.00801 -0.00991 2.07127 A3 2.12646 0.00124 0.00000 0.00527 0.00337 2.12983 A4 2.11621 -0.00479 0.00000 -0.00826 -0.00903 2.10719 A5 2.01313 0.01442 0.00000 -0.00161 -0.00226 2.01087 A6 1.78334 0.02341 0.00000 -0.03842 -0.03916 1.74418 A7 2.14643 -0.01066 0.00000 0.00071 -0.00078 2.14565 A8 1.37544 -0.00162 0.00000 0.00140 0.00132 1.37676 A9 1.68065 -0.01642 0.00000 0.10494 0.10596 1.78661 A10 1.43903 0.01854 0.00000 -0.09817 -0.09778 1.34124 A11 2.06135 -0.01237 0.00000 -0.00171 -0.00204 2.05931 A12 2.12031 0.02119 0.00000 -0.00941 -0.00974 2.11056 A13 2.10005 -0.00846 0.00000 0.00870 0.00836 2.10840 A14 2.07325 -0.01491 0.00000 0.00206 0.00165 2.07489 A15 2.16615 0.02193 0.00000 -0.00405 -0.00446 2.16169 A16 2.04132 -0.00657 0.00000 -0.00149 -0.00190 2.03942 A17 1.48713 0.04132 0.00000 -0.01150 -0.01102 1.47610 A18 1.59382 -0.00798 0.00000 0.00257 0.00310 1.59692 A19 1.84902 -0.02103 0.00000 0.02649 0.02556 1.87458 A20 2.02696 -0.00436 0.00000 0.03560 0.03557 2.06254 A21 2.01724 0.01325 0.00000 0.02224 0.02228 2.03952 A22 2.20649 -0.01072 0.00000 -0.06029 -0.06017 2.14632 A23 1.31222 0.01949 0.00000 -0.03569 -0.03677 1.27546 A24 2.12103 0.00020 0.00000 0.00648 0.00494 2.12596 A25 2.10349 0.00778 0.00000 -0.00181 -0.00335 2.10014 A26 2.05588 -0.00824 0.00000 -0.01194 -0.01351 2.04238 D1 3.03175 -0.01049 0.00000 -0.16445 -0.16431 2.86744 D2 0.01695 -0.00100 0.00000 -0.08661 -0.08638 -0.06943 D3 -1.78214 0.00062 0.00000 -0.18668 -0.18673 -1.96887 D4 -0.03446 -0.00705 0.00000 -0.04779 -0.04786 -0.08232 D5 -3.04926 0.00243 0.00000 0.03005 0.03007 -3.01919 D6 1.43483 0.00406 0.00000 -0.07002 -0.07028 1.36455 D7 -1.89681 -0.01714 0.00000 -0.02973 -0.03026 -1.92707 D8 1.37401 -0.00799 0.00000 0.05035 0.05026 1.42427 D9 -0.03485 0.00450 0.00000 -0.01844 -0.01837 -0.05322 D10 2.11499 0.00804 0.00000 0.05671 0.05629 2.17128 D11 -2.07575 0.00046 0.00000 0.05241 0.05170 -2.02405 D12 0.06128 -0.00771 0.00000 0.03589 0.03723 0.09851 D13 2.07854 0.01569 0.00000 0.05743 0.05743 2.13598 D14 -2.17798 0.01133 0.00000 0.09313 0.09308 -2.08489 D15 0.06696 -0.00863 0.00000 0.03634 0.03617 0.10313 D16 -0.01545 -0.00949 0.00000 -0.05144 -0.05133 -0.06679 D17 3.04830 -0.00279 0.00000 -0.10628 -0.10622 2.94207 D18 -3.09874 -0.01632 0.00000 -0.00410 -0.00416 -3.10290 D19 -0.03499 -0.00962 0.00000 -0.05895 -0.05905 -0.09404 D20 3.09116 0.00242 0.00000 -0.04810 -0.04829 3.04288 D21 -0.13230 -0.00178 0.00000 -0.15537 -0.15532 -0.28762 D22 0.00916 -0.00446 0.00000 0.00063 0.00057 0.00973 D23 3.06888 -0.00866 0.00000 -0.10664 -0.10645 2.96242 D24 -1.57952 -0.00989 0.00000 0.08073 0.08105 -1.49847 D25 -3.13490 -0.02170 0.00000 0.08677 0.08674 -3.04816 D26 0.25991 -0.01307 0.00000 0.10568 0.10530 0.36521 D27 1.48554 -0.00367 0.00000 0.02696 0.02734 1.51287 D28 -0.06985 -0.01548 0.00000 0.03300 0.03303 -0.03682 D29 -2.95822 -0.00685 0.00000 0.05190 0.05158 -2.90663 D30 -0.03726 0.00506 0.00000 -0.01911 -0.01823 -0.05550 D31 -1.64844 -0.03618 0.00000 -0.02567 -0.02555 -1.67398 D32 1.77644 -0.02815 0.00000 -0.02244 -0.02287 1.75357 Item Value Threshold Converged? Maximum Force 0.049180 0.000450 NO RMS Force 0.015331 0.000300 NO Maximum Displacement 0.228616 0.001800 NO RMS Displacement 0.077599 0.001200 NO Predicted change in Energy=-1.063338D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.764225 -0.361197 -2.046907 2 1 0 4.816110 -0.361952 -2.302321 3 1 0 3.220972 -1.285044 -2.116487 4 6 0 3.134417 0.838220 -1.864400 5 1 0 2.058706 0.900232 -1.859793 6 1 0 3.768247 1.701584 -1.927677 7 6 0 5.408705 0.372815 0.142557 8 6 0 4.658685 1.575381 0.163098 9 1 0 6.497748 0.448389 0.123709 10 1 0 5.191056 2.529230 0.223351 11 6 0 3.298372 1.634304 -0.039039 12 1 0 2.833381 2.604817 -0.091130 13 1 0 2.745226 0.730136 0.121806 14 6 0 4.792485 -0.832864 0.023432 15 1 0 5.349794 -1.745985 -0.083492 16 1 0 3.728362 -0.924203 0.207700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082450 0.000000 3 H 1.073992 1.852323 0.000000 4 C 1.366956 2.111937 2.139928 0.000000 5 H 2.129556 3.064672 2.488410 1.077507 0.000000 6 H 2.066228 2.344474 3.042221 1.072912 1.889260 7 C 2.834932 2.620778 3.554990 3.068691 3.938283 8 C 3.071566 3.139480 3.930084 2.641505 3.362708 9 H 3.583176 3.061075 4.331343 3.926390 4.882985 10 H 3.942650 3.857271 4.889249 3.383486 4.099358 11 C 2.868899 3.378019 3.583905 1.998143 2.321806 12 H 3.672707 4.197892 4.402649 2.521105 2.575635 13 H 2.632999 3.370105 3.049138 2.026861 2.104039 14 C 2.359257 2.373066 2.693209 3.017552 3.744824 15 H 2.878657 2.669001 2.979500 3.841568 4.581372 16 H 2.324116 2.792763 2.406137 2.784332 3.223483 6 7 8 9 10 6 H 0.000000 7 C 2.956789 0.000000 8 C 2.275994 1.417434 0.000000 9 H 3.637150 1.091825 2.157270 0.000000 10 H 2.708561 2.168876 1.094018 2.459120 0.000000 11 C 1.947374 2.465327 1.376511 3.415975 2.109974 12 H 2.250046 3.415954 2.110949 4.257220 2.379757 13 H 2.488105 2.687421 2.092240 3.763085 3.037949 14 C 3.358470 1.359257 2.416000 2.135319 3.391534 15 H 4.217587 2.131638 3.401457 2.485158 4.289150 16 H 3.384699 2.123689 2.667473 3.092017 3.750456 11 12 13 14 15 11 C 0.000000 12 H 1.077416 0.000000 13 H 1.072083 1.888794 0.000000 14 C 2.884995 3.958392 2.577579 0.000000 15 H 3.954322 5.026119 3.599596 1.075088 0.000000 16 H 2.606095 3.652981 1.926336 1.083815 1.840967 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.201192 -1.170679 -0.295788 2 1 0 -0.636707 -1.499559 -1.158861 3 1 0 -1.575145 -1.913776 0.383494 4 6 0 -1.595394 0.136502 -0.229074 5 1 0 -2.357189 0.447082 0.466792 6 1 0 -1.246978 0.760389 -1.029395 7 6 0 1.456035 -0.182775 -0.289960 8 6 0 0.862590 1.103734 -0.247099 9 1 0 2.208398 -0.374707 -1.057549 10 1 0 1.220351 1.873948 -0.936775 11 6 0 -0.245865 1.412145 0.508543 12 1 0 -0.673864 2.395574 0.406021 13 1 0 -0.465908 0.763051 1.332932 14 6 0 1.013698 -1.183356 0.516735 15 1 0 1.391408 -2.186534 0.434369 16 1 0 0.396401 -0.958892 1.378834 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4619458 3.7914121 2.4113434 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 144.5387115616 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: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\123.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998923 0.003594 0.000994 0.046249 Ang= 5.32 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(RPM6) = 0.131963226740 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 1.0063 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 -0.007857063 0.011431251 -0.010453993 2 1 -0.000764945 -0.006665225 -0.002217577 3 1 0.002838175 -0.002979972 0.000772777 4 6 0.006181631 -0.026934183 -0.033751964 5 1 -0.002131350 0.004601678 -0.002860699 6 1 -0.004465309 0.015386835 -0.026943709 7 6 0.004942041 -0.014418784 0.001839804 8 6 -0.007467695 0.024934658 0.009217726 9 1 -0.000408550 0.000481722 0.000375882 10 1 0.004010767 -0.002414431 0.000139001 11 6 0.026693522 0.003769562 0.038570910 12 1 -0.008542081 -0.001631302 0.000741624 13 1 -0.017160273 -0.001446526 0.014286088 14 6 0.006078356 0.004513919 0.010642484 15 1 -0.002113517 -0.002432928 -0.001416481 16 1 0.000166290 -0.006196276 0.001058126 ------------------------------------------------------------------- Cartesian Forces: Max 0.038570910 RMS 0.012351662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037433985 RMS 0.010607924 Search for a saddle point. Step number 4 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02540 0.00205 0.00603 0.01117 0.01155 Eigenvalues --- 0.01552 0.01938 0.02361 0.02436 0.03318 Eigenvalues --- 0.03758 0.04526 0.05265 0.06231 0.07933 Eigenvalues --- 0.08730 0.08817 0.08912 0.09621 0.11080 Eigenvalues --- 0.11558 0.12218 0.12886 0.13228 0.18202 Eigenvalues --- 0.19760 0.24257 0.25184 0.26943 0.27029 Eigenvalues --- 0.27238 0.28067 0.28170 0.28381 0.28598 Eigenvalues --- 0.28969 0.44687 0.48946 0.68986 0.73028 Eigenvalues --- 0.85331 1.31487 Eigenvectors required to have negative eigenvalues: D21 D26 D3 D5 D1 1 -0.32684 0.26206 -0.25334 0.22964 -0.22152 D23 A19 A10 A23 A9 1 -0.21630 0.21093 -0.20127 -0.19615 0.19263 RFO step: Lambda0=1.791615024D-02 Lambda=-2.95444403D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.600 Iteration 1 RMS(Cart)= 0.07726596 RMS(Int)= 0.00431381 Iteration 2 RMS(Cart)= 0.00612603 RMS(Int)= 0.00115436 Iteration 3 RMS(Cart)= 0.00002176 RMS(Int)= 0.00115422 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00115422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04553 -0.00022 0.00000 0.00228 0.00228 2.04781 R2 2.02955 0.00108 0.00000 0.00399 0.00399 2.03354 R3 2.58317 -0.00264 0.00000 0.01861 0.01861 2.60179 R4 2.03619 0.00238 0.00000 0.00154 0.00154 2.03773 R5 2.02751 0.01196 0.00000 -0.00732 -0.00718 2.02033 R6 3.83021 0.03457 0.00000 0.16592 0.16599 3.99620 R7 3.68000 0.03743 0.00000 0.14255 0.14249 3.82249 R8 2.67856 0.01972 0.00000 -0.00563 -0.00563 2.67293 R9 2.06325 -0.00038 0.00000 -0.00077 -0.00077 2.06248 R10 2.56862 0.00088 0.00000 0.01474 0.01474 2.58336 R11 2.06739 -0.00015 0.00000 -0.00553 -0.00553 2.06186 R12 2.60123 0.00816 0.00000 0.01694 0.01694 2.61817 R13 2.03602 0.00218 0.00000 0.00068 0.00068 2.03671 R14 2.02594 0.01150 0.00000 -0.01004 -0.01017 2.01577 R15 2.03162 0.00111 0.00000 0.00339 0.00339 2.03501 R16 2.04811 0.00054 0.00000 0.00188 0.00188 2.04999 A1 2.06651 -0.00720 0.00000 -0.02470 -0.02605 2.04045 A2 2.07127 0.00666 0.00000 0.01027 0.00897 2.08024 A3 2.12983 0.00070 0.00000 -0.00167 -0.00297 2.12686 A4 2.10719 -0.00300 0.00000 -0.00067 -0.00154 2.10565 A5 2.01087 0.01096 0.00000 -0.01497 -0.01595 1.99492 A6 1.74418 0.01384 0.00000 0.02271 0.02235 1.76653 A7 2.14565 -0.00872 0.00000 -0.00042 -0.00189 2.14377 A8 1.37676 -0.00030 0.00000 -0.01379 -0.01310 1.36366 A9 1.78661 -0.01203 0.00000 0.06819 0.06778 1.85438 A10 1.34124 0.01316 0.00000 -0.06953 -0.07108 1.27017 A11 2.05931 -0.00798 0.00000 -0.00411 -0.00461 2.05470 A12 2.11056 0.01446 0.00000 0.00821 0.00773 2.11829 A13 2.10840 -0.00599 0.00000 -0.00950 -0.00999 2.09842 A14 2.07489 -0.00961 0.00000 0.01394 0.01347 2.08837 A15 2.16169 0.01248 0.00000 -0.02155 -0.02198 2.13970 A16 2.03942 -0.00228 0.00000 0.00163 0.00122 2.04064 A17 1.47610 0.02802 0.00000 0.08037 0.08238 1.55848 A18 1.59692 -0.00592 0.00000 -0.06012 -0.06040 1.53652 A19 1.87458 -0.01493 0.00000 0.08777 0.08872 1.96330 A20 2.06254 -0.00321 0.00000 -0.00648 -0.00752 2.05502 A21 2.03952 0.00938 0.00000 -0.04512 -0.04962 1.98990 A22 2.14632 -0.00754 0.00000 0.02139 0.02016 2.16648 A23 1.27546 0.01453 0.00000 -0.07861 -0.08049 1.19496 A24 2.12596 0.00030 0.00000 -0.00452 -0.00579 2.12018 A25 2.10014 0.00595 0.00000 0.01469 0.01342 2.11356 A26 2.04238 -0.00615 0.00000 -0.02572 -0.02704 2.01534 D1 2.86744 -0.00500 0.00000 -0.09728 -0.09718 2.77027 D2 -0.06943 -0.00009 0.00000 -0.01389 -0.01421 -0.08364 D3 -1.96887 0.00234 0.00000 -0.10034 -0.09981 -2.06868 D4 -0.08232 -0.00522 0.00000 0.00352 0.00341 -0.07891 D5 -3.01919 -0.00031 0.00000 0.08691 0.08638 -2.93281 D6 1.36455 0.00212 0.00000 0.00046 0.00077 1.36533 D7 -1.92707 -0.00974 0.00000 -0.01876 -0.01917 -1.94625 D8 1.42427 -0.00553 0.00000 0.06677 0.06584 1.49011 D9 -0.05322 0.00380 0.00000 0.04044 0.03947 -0.01374 D10 2.17128 0.00596 0.00000 -0.05631 -0.05614 2.11514 D11 -2.02405 0.00111 0.00000 -0.06110 -0.06188 -2.08594 D12 0.09851 -0.00674 0.00000 -0.06994 -0.07174 0.02677 D13 2.13598 0.01034 0.00000 -0.09087 -0.08641 2.04957 D14 -2.08489 0.00708 0.00000 -0.09345 -0.09288 -2.17777 D15 0.10313 -0.00725 0.00000 -0.07227 -0.07482 0.02832 D16 -0.06679 -0.00600 0.00000 0.04058 0.04065 -0.02614 D17 2.94207 -0.00082 0.00000 -0.01419 -0.01432 2.92775 D18 -3.10290 -0.01082 0.00000 0.09902 0.09916 -3.00374 D19 -0.09404 -0.00565 0.00000 0.04426 0.04419 -0.04986 D20 3.04288 0.00095 0.00000 -0.06959 -0.06968 2.97320 D21 -0.28762 0.00095 0.00000 -0.17121 -0.17100 -0.45861 D22 0.00973 -0.00394 0.00000 -0.00987 -0.01008 -0.00035 D23 2.96242 -0.00393 0.00000 -0.11149 -0.11140 2.85102 D24 -1.49847 -0.00653 0.00000 0.00041 0.00151 -1.49696 D25 -3.04816 -0.01519 0.00000 0.02499 0.02562 -3.02254 D26 0.36521 -0.00876 0.00000 0.13670 0.13468 0.49990 D27 1.51287 -0.00199 0.00000 -0.05242 -0.05113 1.46174 D28 -0.03682 -0.01065 0.00000 -0.02784 -0.02702 -0.06384 D29 -2.90663 -0.00423 0.00000 0.08387 0.08205 -2.82458 D30 -0.05550 0.00414 0.00000 0.04097 0.04080 -0.01470 D31 -1.67398 -0.02404 0.00000 -0.08368 -0.08218 -1.75616 D32 1.75357 -0.01820 0.00000 0.03927 0.04057 1.79414 Item Value Threshold Converged? Maximum Force 0.037434 0.000450 NO RMS Force 0.010608 0.000300 NO Maximum Displacement 0.235466 0.001800 NO RMS Displacement 0.076161 0.001200 NO Predicted change in Energy=-5.155313D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.830349 -0.336841 -2.033108 2 1 0 4.843497 -0.285644 -2.414188 3 1 0 3.345575 -1.297000 -2.066010 4 6 0 3.121375 0.829403 -1.851924 5 1 0 2.043956 0.816736 -1.809665 6 1 0 3.683707 1.719505 -2.037660 7 6 0 5.379445 0.356888 0.182344 8 6 0 4.669179 1.580071 0.187545 9 1 0 6.469871 0.402920 0.175467 10 1 0 5.217925 2.522875 0.209392 11 6 0 3.306424 1.652861 -0.051498 12 1 0 2.864189 2.631714 -0.140275 13 1 0 2.768485 0.776596 0.232452 14 6 0 4.739741 -0.836668 -0.004850 15 1 0 5.288182 -1.749984 -0.162150 16 1 0 3.694593 -0.959572 0.258533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083657 0.000000 3 H 1.076101 1.840608 0.000000 4 C 1.376807 2.127246 2.148881 0.000000 5 H 2.138192 3.068895 2.495557 1.078322 0.000000 6 H 2.061573 2.346808 3.035530 1.069110 1.885672 7 C 2.790911 2.728015 3.453559 3.075776 3.912167 8 C 3.051145 3.206290 3.886898 2.668076 3.385753 9 H 3.520245 3.134570 4.204184 3.937591 4.868338 10 H 3.890005 3.861495 4.824374 3.392991 4.130566 11 C 2.856604 3.420920 3.572320 1.988431 2.320362 12 H 3.650836 4.195154 4.401702 2.498842 2.598806 13 H 2.738623 3.526859 3.148930 2.114697 2.167209 14 C 2.278300 2.473723 2.530609 2.967589 3.641202 15 H 2.760930 2.722814 2.757462 3.768770 4.452792 16 H 2.378622 2.986235 2.374694 2.825428 3.187054 6 7 8 9 10 6 H 0.000000 7 C 3.108162 0.000000 8 C 2.437649 1.414455 0.000000 9 H 3.793948 1.091418 2.151354 0.000000 10 H 2.836982 2.172169 1.091090 2.462261 0.000000 11 C 2.022776 2.455941 1.385475 3.408997 2.116323 12 H 2.259160 3.406674 2.114570 4.250666 2.382054 13 H 2.622997 2.644953 2.064031 3.720637 3.008284 14 C 3.432426 1.367055 2.425412 2.135987 3.400159 15 H 4.257844 2.136800 3.405102 2.478985 4.289557 16 H 3.528467 2.139533 2.721149 3.092807 3.801367 11 12 13 14 15 11 C 0.000000 12 H 1.077778 0.000000 13 H 1.066699 1.894610 0.000000 14 C 2.873034 3.945340 2.558277 0.000000 15 H 3.939411 5.007544 3.590012 1.076883 0.000000 16 H 2.659249 3.707554 1.967902 1.084809 1.827909 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.188595 -1.129671 -0.321288 2 1 0 -0.769491 -1.456006 -1.265835 3 1 0 -1.503414 -1.897996 0.363226 4 6 0 -1.597182 0.177924 -0.183996 5 1 0 -2.307573 0.454607 0.578610 6 1 0 -1.384184 0.796511 -1.029560 7 6 0 1.450972 -0.224662 -0.268136 8 6 0 0.911538 1.082874 -0.261584 9 1 0 2.194453 -0.463407 -1.030653 10 1 0 1.263153 1.815567 -0.989598 11 6 0 -0.202727 1.426832 0.486512 12 1 0 -0.614876 2.413066 0.348380 13 1 0 -0.328434 0.844146 1.371114 14 6 0 0.928167 -1.214091 0.517067 15 1 0 1.232321 -2.240986 0.404576 16 1 0 0.405000 -0.980738 1.438290 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4390486 3.8448609 2.4326666 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 144.4673342426 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: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\123.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 0.000751 -0.003227 0.015046 Ang= 1.77 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(RPM6) = 0.126727697212 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 1.0060 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 -0.005365627 0.003463292 -0.002898577 2 1 -0.000451047 -0.004591349 0.001716985 3 1 0.001875858 -0.001875959 0.000182655 4 6 0.009273027 -0.018119470 -0.016885009 5 1 -0.001581827 0.003965215 -0.002265715 6 1 -0.005566977 0.015616280 -0.021090723 7 6 0.002534299 -0.003972129 -0.001586766 8 6 -0.001940469 0.015370419 0.001483799 9 1 0.000056489 0.000242106 0.000586500 10 1 0.004547091 -0.002259835 0.001214758 11 6 0.025929915 -0.001055776 0.025913587 12 1 -0.008919779 -0.002323656 0.000398590 13 1 -0.020727768 -0.002450786 0.010140233 14 6 0.001241605 0.002423903 0.005402652 15 1 -0.001271952 -0.001503319 -0.001049019 16 1 0.000367162 -0.002928936 -0.001263949 ------------------------------------------------------------------- Cartesian Forces: Max 0.025929915 RMS 0.008941953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022196150 RMS 0.005451028 Search for a saddle point. Step number 5 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03215 0.00166 0.00760 0.01081 0.01320 Eigenvalues --- 0.01476 0.01868 0.02343 0.02455 0.03277 Eigenvalues --- 0.03605 0.04004 0.05185 0.06150 0.07970 Eigenvalues --- 0.08715 0.08858 0.09419 0.09561 0.11033 Eigenvalues --- 0.11555 0.12129 0.12860 0.13196 0.18076 Eigenvalues --- 0.19741 0.24180 0.25101 0.26936 0.27026 Eigenvalues --- 0.27206 0.28055 0.28159 0.28376 0.28580 Eigenvalues --- 0.28926 0.44713 0.48966 0.68976 0.73010 Eigenvalues --- 0.85283 1.31301 Eigenvectors required to have negative eigenvalues: D21 D3 D1 D5 D23 1 -0.35327 -0.32333 -0.25318 0.25228 -0.25134 A9 A10 D26 A19 A23 1 0.25084 -0.25039 0.23146 0.20516 -0.20295 RFO step: Lambda0=3.200970012D-03 Lambda=-2.27201164D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.495 Iteration 1 RMS(Cart)= 0.06112274 RMS(Int)= 0.00214037 Iteration 2 RMS(Cart)= 0.00298191 RMS(Int)= 0.00089472 Iteration 3 RMS(Cart)= 0.00000689 RMS(Int)= 0.00089472 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00089472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04781 -0.00124 0.00000 -0.00361 -0.00361 2.04421 R2 2.03354 0.00082 0.00000 0.00389 0.00389 2.03743 R3 2.60179 0.00065 0.00000 -0.00023 -0.00023 2.60156 R4 2.03773 0.00145 0.00000 0.00670 0.00670 2.04444 R5 2.02033 0.01132 0.00000 0.00173 0.00173 2.02205 R6 3.99620 0.01798 0.00000 0.13119 0.13118 4.12738 R7 3.82249 0.02220 0.00000 0.18561 0.18558 4.00807 R8 2.67293 0.00642 0.00000 0.00329 0.00329 2.67622 R9 2.06248 0.00006 0.00000 -0.00095 -0.00095 2.06153 R10 2.58336 0.00117 0.00000 0.00396 0.00396 2.58732 R11 2.06186 0.00036 0.00000 -0.00295 -0.00295 2.05891 R12 2.61817 0.00588 0.00000 -0.00661 -0.00661 2.61156 R13 2.03671 0.00152 0.00000 0.00357 0.00357 2.04027 R14 2.01577 0.01097 0.00000 0.01559 0.01565 2.03142 R15 2.03501 0.00078 0.00000 0.00368 0.00368 2.03870 R16 2.04999 -0.00033 0.00000 0.00103 0.00103 2.05102 A1 2.04045 -0.00475 0.00000 -0.03049 -0.03077 2.00969 A2 2.08024 0.00491 0.00000 0.02334 0.02308 2.10332 A3 2.12686 0.00047 0.00000 -0.00473 -0.00499 2.12187 A4 2.10565 -0.00219 0.00000 -0.00965 -0.00999 2.09566 A5 1.99492 0.01089 0.00000 0.06951 0.07030 2.06522 A6 1.76653 -0.00037 0.00000 -0.05694 -0.05992 1.70662 A7 2.14377 -0.00863 0.00000 -0.06855 -0.06910 2.07467 A8 1.36366 0.00119 0.00000 0.00419 0.00657 1.37023 A9 1.85438 -0.00353 0.00000 0.06432 0.06504 1.91942 A10 1.27017 0.00426 0.00000 -0.05658 -0.05752 1.21265 A11 2.05470 -0.00229 0.00000 0.00326 0.00321 2.05791 A12 2.11829 0.00399 0.00000 -0.00280 -0.00284 2.11544 A13 2.09842 -0.00148 0.00000 -0.00299 -0.00303 2.09538 A14 2.08837 -0.00535 0.00000 -0.01434 -0.01432 2.07405 A15 2.13970 0.00090 0.00000 -0.02705 -0.02705 2.11265 A16 2.04064 0.00469 0.00000 0.04073 0.04072 2.08135 A17 1.55848 0.00743 0.00000 -0.02484 -0.02549 1.53299 A18 1.53652 0.00033 0.00000 -0.01372 -0.01250 1.52402 A19 1.96330 -0.00702 0.00000 0.02747 0.02713 1.99043 A20 2.05502 0.00031 0.00000 0.03340 0.03330 2.08832 A21 1.98990 0.00960 0.00000 0.05231 0.05210 2.04200 A22 2.16648 -0.00978 0.00000 -0.07795 -0.07784 2.08864 A23 1.19496 0.00647 0.00000 -0.03378 -0.03457 1.16039 A24 2.12018 0.00066 0.00000 0.00187 0.00164 2.12182 A25 2.11356 0.00327 0.00000 0.00816 0.00794 2.12150 A26 2.01534 -0.00339 0.00000 -0.02038 -0.02061 1.99472 D1 2.77027 0.00040 0.00000 -0.06248 -0.06303 2.70723 D2 -0.08364 0.00147 0.00000 -0.02009 -0.02051 -0.10415 D3 -2.06868 0.00131 0.00000 -0.09135 -0.09030 -2.15899 D4 -0.07891 -0.00135 0.00000 -0.01000 -0.01060 -0.08951 D5 -2.93281 -0.00028 0.00000 0.03239 0.03192 -2.90089 D6 1.36533 -0.00045 0.00000 -0.03887 -0.03787 1.32745 D7 -1.94625 0.00076 0.00000 0.02305 0.01990 -1.92634 D8 1.49011 0.00056 0.00000 0.05486 0.05132 1.54142 D9 -0.01374 0.00347 0.00000 0.02648 0.02605 0.01231 D10 2.11514 0.00378 0.00000 0.02664 0.02436 2.13949 D11 -2.08594 0.00172 0.00000 0.02456 0.02320 -2.06274 D12 0.02677 -0.00679 0.00000 -0.05060 -0.05157 -0.02480 D13 2.04957 0.00537 0.00000 -0.00277 -0.00320 2.04637 D14 -2.17777 0.00533 0.00000 0.03224 0.03235 -2.14542 D15 0.02832 -0.00724 0.00000 -0.05407 -0.05405 -0.02573 D16 -0.02614 -0.00125 0.00000 -0.00756 -0.00765 -0.03379 D17 2.92775 0.00074 0.00000 -0.00746 -0.00739 2.92036 D18 -3.00374 -0.00255 0.00000 0.01017 0.01011 -2.99364 D19 -0.04986 -0.00056 0.00000 0.01027 0.01036 -0.03949 D20 2.97320 -0.00046 0.00000 -0.03985 -0.03986 2.93334 D21 -0.45861 0.00123 0.00000 -0.08616 -0.08611 -0.54472 D22 -0.00035 -0.00173 0.00000 -0.02226 -0.02230 -0.02266 D23 2.85102 -0.00005 0.00000 -0.06857 -0.06855 2.78247 D24 -1.49696 0.00044 0.00000 -0.00322 -0.00307 -1.50003 D25 -3.02254 -0.00383 0.00000 0.02659 0.02715 -2.99539 D26 0.49990 -0.00194 0.00000 0.02515 0.02458 0.52448 D27 1.46174 0.00138 0.00000 -0.00845 -0.00840 1.45334 D28 -0.06384 -0.00290 0.00000 0.02136 0.02182 -0.04201 D29 -2.82458 -0.00101 0.00000 0.01992 0.01925 -2.80533 D30 -0.01470 0.00376 0.00000 0.02859 0.02757 0.01288 D31 -1.75616 -0.00627 0.00000 0.01809 0.01639 -1.73977 D32 1.79414 -0.00717 0.00000 -0.01397 -0.01397 1.78017 Item Value Threshold Converged? Maximum Force 0.022196 0.000450 NO RMS Force 0.005451 0.000300 NO Maximum Displacement 0.203377 0.001800 NO RMS Displacement 0.061672 0.001200 NO Predicted change in Energy=-8.519174D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.840274 -0.351804 -1.972908 2 1 0 4.847872 -0.393266 -2.364327 3 1 0 3.308424 -1.289647 -1.976489 4 6 0 3.179164 0.851406 -1.870523 5 1 0 2.097623 0.877773 -1.874607 6 1 0 3.718650 1.747867 -2.094714 7 6 0 5.375079 0.373400 0.163047 8 6 0 4.661514 1.596066 0.201979 9 1 0 6.464640 0.418773 0.133136 10 1 0 5.221195 2.530343 0.232945 11 6 0 3.297826 1.632773 -0.019089 12 1 0 2.798363 2.584720 -0.119150 13 1 0 2.733678 0.763216 0.265859 14 6 0 4.732216 -0.816694 -0.049043 15 1 0 5.276968 -1.721676 -0.268437 16 1 0 3.713007 -0.979386 0.286727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081749 0.000000 3 H 1.078159 1.823133 0.000000 4 C 1.376686 2.139542 2.147568 0.000000 5 H 2.135031 3.069077 2.484780 1.081870 0.000000 6 H 2.106715 2.435628 3.067370 1.070024 1.852901 7 C 2.728342 2.693203 3.407991 3.030832 3.892062 8 C 3.032947 3.252399 3.860560 2.654646 3.376639 9 H 3.452029 3.083937 4.163041 3.872489 4.828307 10 H 3.883233 3.928445 4.809637 3.378357 4.114542 11 C 2.837288 3.465201 3.517395 2.013063 2.335264 12 H 3.625627 4.255550 4.326731 2.493330 2.546828 13 H 2.734941 3.567231 3.093979 2.184116 2.235908 14 C 2.170930 2.356524 2.442522 2.917587 3.625601 15 H 2.616459 2.518243 2.641828 3.686219 4.409666 16 H 2.348619 2.942710 2.319935 2.879326 3.275649 6 7 8 9 10 6 H 0.000000 7 C 3.119360 0.000000 8 C 2.487335 1.416194 0.000000 9 H 3.777601 1.090915 2.154535 0.000000 10 H 2.878872 2.163555 1.089529 2.452518 0.000000 11 C 2.120981 2.436016 1.381978 3.394949 2.137405 12 H 2.334546 3.407204 2.133516 4.265743 2.448886 13 H 2.740806 2.671989 2.101016 3.749177 3.051485 14 C 3.433520 1.369153 2.426814 2.135617 3.394300 15 H 4.219167 2.141295 3.406976 2.480593 4.281840 16 H 3.620664 2.146581 2.745870 3.090295 3.820434 11 12 13 14 15 11 C 0.000000 12 H 1.079666 0.000000 13 H 1.074983 1.862873 0.000000 14 C 2.838708 3.913352 2.566989 0.000000 15 H 3.902756 4.970998 3.595620 1.078833 0.000000 16 H 2.662570 3.701914 1.999045 1.085356 1.818014 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231722 -1.034825 -0.276831 2 1 0 -0.852975 -1.488504 -1.182870 3 1 0 -1.620286 -1.725932 0.453797 4 6 0 -1.555875 0.302836 -0.247631 5 1 0 -2.278945 0.669916 0.468515 6 1 0 -1.333228 0.898147 -1.108435 7 6 0 1.406235 -0.338386 -0.273728 8 6 0 1.000515 1.018336 -0.256357 9 1 0 2.111735 -0.650555 -1.045035 10 1 0 1.427904 1.703991 -0.987308 11 6 0 -0.071865 1.431787 0.511057 12 1 0 -0.447442 2.438528 0.405737 13 1 0 -0.264804 0.883760 1.415507 14 6 0 0.779954 -1.276091 0.502842 15 1 0 0.949393 -2.331965 0.360369 16 1 0 0.345195 -1.019335 1.463601 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4341317 3.9523822 2.4807703 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 144.7868730651 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: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\123.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999135 0.002335 0.002661 0.041443 Ang= 4.77 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(RPM6) = 0.119230827663 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 1.0057 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 0.003139590 -0.004827884 -0.000139922 2 1 0.000117159 -0.001406443 -0.001606217 3 1 -0.000272889 -0.001381480 -0.001017801 4 6 0.000252435 -0.004050218 -0.003003341 5 1 -0.000883717 0.002676802 -0.001643360 6 1 -0.001495861 0.009217247 -0.017209501 7 6 0.003426515 0.009035909 0.001061328 8 6 0.007078366 0.002502558 0.003278319 9 1 0.000075456 0.000417244 0.000660937 10 1 0.001626767 -0.000900066 0.000843487 11 6 0.009134394 -0.002405002 0.009540955 12 1 -0.004633498 -0.001340309 0.001550589 13 1 -0.012763735 -0.000533317 0.007837843 14 6 -0.004837046 -0.004257953 -0.001028990 15 1 0.000104656 -0.001306468 0.000859993 16 1 -0.000068591 -0.001440620 0.000015679 ------------------------------------------------------------------- Cartesian Forces: Max 0.017209501 RMS 0.004796613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014278974 RMS 0.003518758 Search for a saddle point. Step number 6 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05057 0.00356 0.00759 0.01258 0.01334 Eigenvalues --- 0.01708 0.02194 0.02398 0.02457 0.03258 Eigenvalues --- 0.03666 0.05140 0.05650 0.06629 0.07984 Eigenvalues --- 0.08848 0.08932 0.09443 0.09556 0.11045 Eigenvalues --- 0.11544 0.12134 0.12981 0.13170 0.18148 Eigenvalues --- 0.19727 0.24124 0.25153 0.26945 0.27021 Eigenvalues --- 0.27220 0.28060 0.28156 0.28374 0.28569 Eigenvalues --- 0.28980 0.44883 0.49198 0.68999 0.73010 Eigenvalues --- 0.85269 1.31396 Eigenvectors required to have negative eigenvalues: D3 D21 A9 A10 D1 1 0.34801 0.34270 -0.27545 0.26997 0.26932 D23 D5 D26 A23 A19 1 0.25140 -0.24989 -0.22020 0.21009 -0.20238 RFO step: Lambda0=3.956452091D-04 Lambda=-5.71750567D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05175168 RMS(Int)= 0.00278952 Iteration 2 RMS(Cart)= 0.00347861 RMS(Int)= 0.00034907 Iteration 3 RMS(Cart)= 0.00000527 RMS(Int)= 0.00034904 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04421 0.00074 0.00000 0.00110 0.00110 2.04531 R2 2.03743 0.00134 0.00000 0.00453 0.00453 2.04195 R3 2.60156 0.00829 0.00000 -0.01182 -0.01182 2.58974 R4 2.04444 0.00095 0.00000 -0.00122 -0.00122 2.04321 R5 2.02205 0.00727 0.00000 0.00792 0.00789 2.02995 R6 4.12738 0.01000 0.00000 0.13979 0.13980 4.26719 R7 4.00807 0.01428 0.00000 0.22433 0.22431 4.23239 R8 2.67622 -0.00281 0.00000 0.01379 0.01379 2.69001 R9 2.06153 0.00007 0.00000 -0.00112 -0.00112 2.06041 R10 2.58732 0.00837 0.00000 -0.00295 -0.00295 2.58437 R11 2.05891 0.00009 0.00000 0.00174 0.00174 2.06065 R12 2.61156 0.00811 0.00000 -0.02080 -0.02080 2.59076 R13 2.04027 0.00082 0.00000 0.00114 0.00114 2.04141 R14 2.03142 0.00615 0.00000 0.01210 0.01212 2.04354 R15 2.03870 0.00097 0.00000 0.00446 0.00446 2.04316 R16 2.05102 0.00029 0.00000 -0.00375 -0.00375 2.04728 A1 2.00969 -0.00132 0.00000 -0.00966 -0.00995 1.99974 A2 2.10332 0.00119 0.00000 0.01183 0.01155 2.11487 A3 2.12187 -0.00017 0.00000 0.00995 0.00967 2.13154 A4 2.09566 0.00023 0.00000 0.02824 0.02817 2.12382 A5 2.06522 0.00332 0.00000 0.00691 0.00691 2.07213 A6 1.70662 0.00236 0.00000 -0.01496 -0.01502 1.69160 A7 2.07467 -0.00415 0.00000 -0.03820 -0.03809 2.03658 A8 1.37023 -0.00035 0.00000 -0.00481 -0.00416 1.36607 A9 1.91942 -0.00099 0.00000 0.03071 0.03068 1.95010 A10 1.21265 0.00118 0.00000 -0.02079 -0.02113 1.19152 A11 2.05791 -0.00048 0.00000 0.00004 -0.00020 2.05772 A12 2.11544 0.00014 0.00000 0.00216 0.00192 2.11737 A13 2.09538 0.00052 0.00000 0.00418 0.00395 2.09933 A14 2.07405 -0.00169 0.00000 -0.02506 -0.02527 2.04877 A15 2.11265 0.00000 0.00000 0.00806 0.00789 2.12055 A16 2.08135 0.00193 0.00000 0.02235 0.02223 2.10358 A17 1.53299 0.00637 0.00000 -0.03788 -0.03657 1.49642 A18 1.52402 -0.00040 0.00000 0.03656 0.03611 1.56014 A19 1.99043 -0.00352 0.00000 -0.02523 -0.02471 1.96571 A20 2.08832 0.00024 0.00000 0.02242 0.02253 2.11085 A21 2.04200 0.00389 0.00000 0.05002 0.04959 2.09159 A22 2.08864 -0.00498 0.00000 -0.06045 -0.06075 2.02789 A23 1.16039 0.00325 0.00000 0.01547 0.01529 1.17568 A24 2.12182 -0.00025 0.00000 0.00449 0.00422 2.12604 A25 2.12150 0.00142 0.00000 0.01726 0.01699 2.13849 A26 1.99472 -0.00138 0.00000 -0.01016 -0.01044 1.98428 D1 2.70723 -0.00207 0.00000 0.03500 0.03506 2.74229 D2 -0.10415 0.00073 0.00000 0.05258 0.05257 -0.05158 D3 -2.15899 -0.00113 0.00000 0.02236 0.02238 -2.13660 D4 -0.08951 -0.00080 0.00000 -0.00505 -0.00504 -0.09455 D5 -2.90089 0.00199 0.00000 0.01253 0.01247 -2.88842 D6 1.32745 0.00014 0.00000 -0.01770 -0.01771 1.30974 D7 -1.92634 -0.00244 0.00000 -0.01016 -0.01032 -1.93666 D8 1.54142 -0.00050 0.00000 -0.00546 -0.00597 1.53546 D9 0.01231 0.00187 0.00000 -0.00319 -0.00305 0.00926 D10 2.13949 0.00088 0.00000 0.01809 0.01797 2.15746 D11 -2.06274 0.00074 0.00000 0.04906 0.04906 -2.01368 D12 -0.02480 -0.00375 0.00000 0.00555 0.00550 -0.01930 D13 2.04637 0.00288 0.00000 0.03866 0.03957 2.08594 D14 -2.14542 0.00266 0.00000 0.06145 0.06165 -2.08377 D15 -0.02573 -0.00386 0.00000 0.00653 0.00628 -0.01945 D16 -0.03379 -0.00054 0.00000 -0.02084 -0.02059 -0.05437 D17 2.92036 0.00109 0.00000 0.01426 0.01398 2.93434 D18 -2.99364 -0.00172 0.00000 -0.06102 -0.06074 -3.05437 D19 -0.03949 -0.00010 0.00000 -0.02592 -0.02617 -0.06566 D20 2.93334 0.00134 0.00000 0.06636 0.06636 2.99970 D21 -0.54472 0.00031 0.00000 0.10641 0.10648 -0.43825 D22 -0.02266 0.00023 0.00000 0.02576 0.02570 0.00304 D23 2.78247 -0.00079 0.00000 0.06581 0.06581 2.84828 D24 -1.50003 -0.00062 0.00000 0.01826 0.01822 -1.48182 D25 -2.99539 -0.00379 0.00000 -0.00037 -0.00006 -2.99545 D26 0.52448 -0.00035 0.00000 -0.02098 -0.02178 0.50270 D27 1.45334 0.00063 0.00000 0.04849 0.04881 1.50215 D28 -0.04201 -0.00254 0.00000 0.02987 0.03053 -0.01148 D29 -2.80533 0.00090 0.00000 0.00925 0.00881 -2.79652 D30 0.01288 0.00193 0.00000 -0.00384 -0.00356 0.00931 D31 -1.73977 -0.00603 0.00000 0.03122 0.03148 -1.70829 D32 1.78017 -0.00377 0.00000 -0.00816 -0.00673 1.77344 Item Value Threshold Converged? Maximum Force 0.014279 0.000450 NO RMS Force 0.003519 0.000300 NO Maximum Displacement 0.153678 0.001800 NO RMS Displacement 0.053637 0.001200 NO Predicted change in Energy=-3.014511D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.798616 -0.371878 -2.004266 2 1 0 4.817504 -0.470087 -2.355920 3 1 0 3.233586 -1.292926 -2.000953 4 6 0 3.193601 0.854634 -1.916475 5 1 0 2.117484 0.959096 -1.926531 6 1 0 3.765672 1.730991 -2.158633 7 6 0 5.393391 0.390659 0.149983 8 6 0 4.652871 1.604606 0.215459 9 1 0 6.480875 0.457996 0.109376 10 1 0 5.218818 2.534860 0.273889 11 6 0 3.294882 1.626239 0.028504 12 1 0 2.760316 2.561378 -0.053569 13 1 0 2.702473 0.758812 0.285482 14 6 0 4.769927 -0.813642 -0.026815 15 1 0 5.326813 -1.722753 -0.206732 16 1 0 3.739662 -0.984121 0.261605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082330 0.000000 3 H 1.080555 1.819852 0.000000 4 C 1.370431 2.141275 2.149593 0.000000 5 H 2.145632 3.084971 2.514523 1.081222 0.000000 6 H 2.108784 2.447451 3.074419 1.074201 1.834725 7 C 2.786676 2.711473 3.482204 3.053621 3.920025 8 C 3.092478 3.308088 3.914402 2.690180 3.381270 9 H 3.514354 3.115418 4.250188 3.881696 4.840991 10 H 3.956778 4.013311 4.875244 3.423793 4.116206 11 C 2.894542 3.521142 3.555837 2.094892 2.377710 12 H 3.672503 4.326965 4.344186 2.563421 2.547259 13 H 2.779017 3.600077 3.117610 2.258097 2.296808 14 C 2.246980 2.354788 2.547014 2.973006 3.713082 15 H 2.718710 2.539209 2.790266 3.757225 4.522147 16 H 2.347869 2.877049 2.338940 2.902281 3.345966 6 7 8 9 10 6 H 0.000000 7 C 3.126606 0.000000 8 C 2.537598 1.423490 0.000000 9 H 3.759881 1.090322 2.160455 0.000000 10 H 2.945336 2.154862 1.090451 2.435820 0.000000 11 C 2.239683 2.438270 1.370969 3.394390 2.141807 12 H 2.476202 3.418558 2.137651 4.277070 2.480355 13 H 2.837115 2.719364 2.127046 3.794446 3.080012 14 C 3.468189 1.367591 2.433171 2.136106 3.391813 15 H 4.263264 2.144338 3.421076 2.487457 4.286016 16 H 3.637315 2.153439 2.745467 3.101148 3.817235 11 12 13 14 15 11 C 0.000000 12 H 1.080269 0.000000 13 H 1.081395 1.835088 0.000000 14 C 2.851638 3.928106 2.616201 0.000000 15 H 3.924261 4.996413 3.645216 1.081191 0.000000 16 H 2.658222 3.691750 2.028336 1.083372 1.812171 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.392083 -0.905012 -0.236469 2 1 0 -1.042305 -1.455228 -1.100388 3 1 0 -1.859560 -1.513151 0.524605 4 6 0 -1.542977 0.456513 -0.275989 5 1 0 -2.206875 0.974270 0.402396 6 1 0 -1.261306 0.981414 -1.169884 7 6 0 1.361819 -0.484674 -0.306478 8 6 0 1.107764 0.915285 -0.262943 9 1 0 2.015765 -0.860255 -1.093939 10 1 0 1.624675 1.541740 -0.990570 11 6 0 0.121224 1.439886 0.531468 12 1 0 -0.154484 2.481901 0.459552 13 1 0 -0.160508 0.933571 1.444534 14 6 0 0.682467 -1.355796 0.499706 15 1 0 0.773099 -2.427094 0.385332 16 1 0 0.242220 -1.054381 1.442588 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3798874 3.8040621 2.4186502 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 143.9114759128 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: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\123.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998525 0.003416 -0.005893 0.053872 Ang= 6.23 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(RPM6) = 0.113578071378 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 1.0054 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 -0.007409553 0.007501067 -0.010736723 2 1 -0.000242588 -0.000919908 0.000100339 3 1 0.000978354 0.000224429 0.002241907 4 6 0.003999969 -0.016061367 -0.017256575 5 1 -0.000080823 0.000853014 0.001691288 6 1 -0.000861764 0.006795630 -0.007972375 7 6 -0.000963988 -0.011164172 0.000841003 8 6 -0.002688028 0.006908392 0.002139407 9 1 -0.000114516 0.000499339 -0.000164105 10 1 -0.000166843 0.000175210 -0.001248423 11 6 0.008995463 0.003395533 0.019201905 12 1 -0.001985064 -0.000573018 0.000246524 13 1 -0.005748086 -0.000202253 0.001485780 14 6 0.007257474 0.002420158 0.011070312 15 1 -0.000643499 0.000546358 -0.000841530 16 1 -0.000326508 -0.000398412 -0.000798734 ------------------------------------------------------------------- Cartesian Forces: Max 0.019201905 RMS 0.006108602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015324570 RMS 0.006177138 Search for a saddle point. Step number 7 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.10347 0.00602 0.00908 0.01243 0.01602 Eigenvalues --- 0.01726 0.02079 0.02211 0.02426 0.02705 Eigenvalues --- 0.03628 0.05075 0.05350 0.06054 0.07973 Eigenvalues --- 0.08849 0.08912 0.09528 0.09878 0.11084 Eigenvalues --- 0.11583 0.12155 0.13095 0.13156 0.18089 Eigenvalues --- 0.19869 0.24146 0.25100 0.26916 0.27012 Eigenvalues --- 0.27185 0.28059 0.28160 0.28375 0.28573 Eigenvalues --- 0.28942 0.44972 0.49707 0.69012 0.72975 Eigenvalues --- 0.85265 1.29351 Eigenvectors required to have negative eigenvalues: D21 D3 D23 D1 R7 1 -0.36699 -0.28342 -0.25969 -0.24815 -0.24470 R6 D26 A19 D5 A23 1 -0.21823 0.20039 0.19623 0.19540 -0.19485 RFO step: Lambda0=6.780368072D-03 Lambda=-7.79156975D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.888 Iteration 1 RMS(Cart)= 0.05234903 RMS(Int)= 0.00264459 Iteration 2 RMS(Cart)= 0.00273460 RMS(Int)= 0.00076365 Iteration 3 RMS(Cart)= 0.00000787 RMS(Int)= 0.00076361 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00076361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04531 -0.00018 0.00000 0.00254 0.00254 2.04784 R2 2.04195 -0.00070 0.00000 0.00037 0.00037 2.04233 R3 2.58974 -0.00850 0.00000 0.01527 0.01527 2.60500 R4 2.04321 0.00015 0.00000 0.00048 0.00048 2.04369 R5 2.02995 0.00355 0.00000 0.00604 0.00679 2.03674 R6 4.26719 0.01499 0.00000 0.10632 0.10698 4.37417 R7 4.23239 0.01532 0.00000 0.21101 0.21029 4.44268 R8 2.69001 0.00915 0.00000 -0.01578 -0.01578 2.67423 R9 2.06041 -0.00008 0.00000 -0.00004 -0.00004 2.06037 R10 2.58437 -0.00635 0.00000 0.01257 0.01257 2.59695 R11 2.06065 0.00000 0.00000 -0.00137 -0.00137 2.05928 R12 2.59076 0.00385 0.00000 0.01290 0.01290 2.60365 R13 2.04141 0.00047 0.00000 0.00201 0.00201 2.04343 R14 2.04354 0.00285 0.00000 0.00215 0.00154 2.04508 R15 2.04316 -0.00065 0.00000 0.00037 0.00037 2.04352 R16 2.04728 0.00016 0.00000 0.00039 0.00039 2.04767 A1 1.99974 -0.00090 0.00000 0.00185 0.00078 2.00052 A2 2.11487 0.00105 0.00000 -0.01600 -0.01700 2.09787 A3 2.13154 0.00024 0.00000 -0.00648 -0.00747 2.12407 A4 2.12382 -0.00191 0.00000 0.00203 0.00132 2.12515 A5 2.07213 0.00312 0.00000 -0.01438 -0.01569 2.05643 A6 1.69160 0.01004 0.00000 0.00228 0.00121 1.69281 A7 2.03658 -0.00154 0.00000 -0.00734 -0.00733 2.02925 A8 1.36607 -0.00231 0.00000 -0.04907 -0.04822 1.31785 A9 1.95010 -0.00846 0.00000 0.10443 0.10461 2.05471 A10 1.19152 0.00836 0.00000 -0.09671 -0.09725 1.09428 A11 2.05772 -0.00483 0.00000 0.00210 0.00194 2.05966 A12 2.11737 0.00851 0.00000 -0.00272 -0.00287 2.11449 A13 2.09933 -0.00311 0.00000 -0.00344 -0.00359 2.09574 A14 2.04877 -0.00496 0.00000 0.02145 0.02109 2.06986 A15 2.12055 0.01358 0.00000 -0.00940 -0.00969 2.11086 A16 2.10358 -0.00793 0.00000 -0.01791 -0.01814 2.08544 A17 1.49642 0.01503 0.00000 0.02585 0.02420 1.52062 A18 1.56014 -0.00621 0.00000 -0.03642 -0.03496 1.52517 A19 1.96571 -0.00844 0.00000 0.04119 0.03973 2.00544 A20 2.11085 -0.00392 0.00000 0.00495 0.00495 2.11579 A21 2.09159 0.00403 0.00000 0.02068 0.01955 2.11114 A22 2.02789 -0.00068 0.00000 -0.03553 -0.03473 1.99316 A23 1.17568 0.00850 0.00000 -0.05038 -0.05172 1.12396 A24 2.12604 0.00014 0.00000 -0.01069 -0.01155 2.11449 A25 2.13849 0.00076 0.00000 -0.00363 -0.00448 2.13401 A26 1.98428 -0.00051 0.00000 -0.00451 -0.00542 1.97887 D1 2.74229 -0.00154 0.00000 -0.07427 -0.07422 2.66807 D2 -0.05158 -0.00017 0.00000 -0.00740 -0.00747 -0.05905 D3 -2.13660 0.00179 0.00000 -0.13052 -0.13018 -2.26678 D4 -0.09455 -0.00296 0.00000 0.00828 0.00811 -0.08644 D5 -2.88842 -0.00159 0.00000 0.07514 0.07485 -2.81357 D6 1.30974 0.00037 0.00000 -0.04798 -0.04785 1.26189 D7 -1.93666 -0.00789 0.00000 -0.03042 -0.03101 -1.96767 D8 1.53546 -0.00645 0.00000 0.03118 0.03023 1.56569 D9 0.00926 0.00096 0.00000 0.04120 0.04155 0.05081 D10 2.15746 0.00369 0.00000 -0.05757 -0.05744 2.10002 D11 -2.01368 0.00000 0.00000 -0.05670 -0.05642 -2.07011 D12 -0.01930 -0.00205 0.00000 -0.08649 -0.08963 -0.10893 D13 2.08594 0.00761 0.00000 -0.04595 -0.04548 2.04046 D14 -2.08377 0.00339 0.00000 -0.03906 -0.03908 -2.12285 D15 -0.01945 -0.00207 0.00000 -0.08657 -0.08676 -0.10621 D16 -0.05437 -0.00441 0.00000 0.04698 0.04724 -0.00714 D17 2.93434 -0.00010 0.00000 0.00220 0.00189 2.93623 D18 -3.05437 -0.00871 0.00000 0.07972 0.08002 -2.97435 D19 -0.06566 -0.00440 0.00000 0.03494 0.03468 -0.03098 D20 2.99970 0.00126 0.00000 -0.05088 -0.05098 2.94871 D21 -0.43825 0.00282 0.00000 -0.13095 -0.13079 -0.56903 D22 0.00304 -0.00303 0.00000 -0.01781 -0.01797 -0.01493 D23 2.84828 -0.00148 0.00000 -0.09787 -0.09777 2.75051 D24 -1.48182 -0.00866 0.00000 -0.00665 -0.00630 -1.48812 D25 -2.99545 -0.01090 0.00000 0.02090 0.02047 -2.97497 D26 0.50270 -0.00888 0.00000 0.06023 0.05970 0.56240 D27 1.50215 -0.00387 0.00000 -0.04940 -0.04865 1.45350 D28 -0.01148 -0.00612 0.00000 -0.02185 -0.02187 -0.03335 D29 -2.79652 -0.00410 0.00000 0.01748 0.01736 -2.77916 D30 0.00931 0.00097 0.00000 0.04108 0.03934 0.04866 D31 -1.70829 -0.01458 0.00000 -0.02836 -0.02954 -1.73783 D32 1.77344 -0.01195 0.00000 0.00177 0.00013 1.77358 Item Value Threshold Converged? Maximum Force 0.015325 0.000450 NO RMS Force 0.006177 0.000300 NO Maximum Displacement 0.209109 0.001800 NO RMS Displacement 0.052848 0.001200 NO Predicted change in Energy=-9.206298D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.851802 -0.349863 -1.973908 2 1 0 4.835129 -0.424687 -2.423146 3 1 0 3.307913 -1.282395 -1.922953 4 6 0 3.209004 0.867986 -1.911119 5 1 0 2.130307 0.941807 -1.887679 6 1 0 3.738814 1.735547 -2.269288 7 6 0 5.376619 0.376071 0.166961 8 6 0 4.657025 1.593064 0.228117 9 1 0 6.465133 0.426170 0.129772 10 1 0 5.215217 2.528861 0.242505 11 6 0 3.292939 1.619936 0.036112 12 1 0 2.760128 2.554850 -0.070346 13 1 0 2.671595 0.787208 0.338892 14 6 0 4.734396 -0.819444 -0.049469 15 1 0 5.289519 -1.720403 -0.271972 16 1 0 3.730952 -1.010847 0.311928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083672 0.000000 3 H 1.080753 1.821605 0.000000 4 C 1.378509 2.139499 2.152687 0.000000 5 H 2.153925 3.077352 2.516957 1.081475 0.000000 6 H 2.109253 2.427384 3.068158 1.077796 1.833833 7 C 2.726787 2.764612 3.376062 3.042852 3.883317 8 C 3.045039 3.336500 3.836075 2.683064 3.359320 9 H 3.443428 3.146150 4.135325 3.868179 4.809024 10 H 3.880521 3.996700 4.780449 3.379570 4.071007 11 C 2.869254 3.550603 3.501669 2.089062 2.347881 12 H 3.640421 4.326540 4.296123 2.536818 2.510235 13 H 2.834584 3.711930 3.131150 2.314710 2.296631 14 C 2.168627 2.408386 2.399817 2.939384 3.641745 15 H 2.615721 2.552038 2.616172 3.703390 4.436045 16 H 2.382552 3.007228 2.290719 2.957090 3.348611 6 7 8 9 10 6 H 0.000000 7 C 3.235103 0.000000 8 C 2.664666 1.415142 0.000000 9 H 3.860411 1.090301 2.154198 0.000000 10 H 3.019639 2.160154 1.089725 2.448737 0.000000 11 C 2.350966 2.430235 1.377795 3.390673 2.136328 12 H 2.542525 3.413125 2.147634 4.277662 2.475079 13 H 2.973366 2.741487 2.145602 3.816414 3.084260 14 C 3.527996 1.374245 2.429657 2.139891 3.395230 15 H 4.282236 2.143700 3.410161 2.480169 4.280940 16 H 3.769007 2.157030 2.764958 3.094180 3.838932 11 12 13 14 15 11 C 0.000000 12 H 1.081335 0.000000 13 H 1.082211 1.816555 0.000000 14 C 2.834730 3.909480 2.643351 0.000000 15 H 3.903730 4.971545 3.676247 1.081386 0.000000 16 H 2.681222 3.715216 2.087095 1.083579 1.809293 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.312527 -0.945215 -0.237224 2 1 0 -1.056579 -1.471681 -1.149183 3 1 0 -1.696726 -1.574287 0.553147 4 6 0 -1.552384 0.412001 -0.264096 5 1 0 -2.198774 0.890298 0.459091 6 1 0 -1.421704 0.927514 -1.201547 7 6 0 1.367100 -0.444717 -0.304079 8 6 0 1.078098 0.940373 -0.278904 9 1 0 2.020247 -0.817223 -1.093632 10 1 0 1.522292 1.579779 -1.041369 11 6 0 0.082317 1.441702 0.530669 12 1 0 -0.246532 2.468214 0.444552 13 1 0 -0.145204 0.981422 1.483327 14 6 0 0.689792 -1.327035 0.502963 15 1 0 0.779916 -2.395531 0.362996 16 1 0 0.328688 -1.051158 1.486650 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3740965 3.8771526 2.4614737 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 144.1051641438 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: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\123.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 0.001555 -0.004331 -0.015314 Ang= 1.83 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(RPM6) = 0.113420793933 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 1.0054 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 -0.003155197 -0.000540749 -0.002996546 2 1 0.000159270 -0.001004891 0.001832688 3 1 -0.000123150 -0.000111438 -0.000246937 4 6 0.002778248 -0.006468621 -0.004280620 5 1 0.000151711 0.000410006 0.000497052 6 1 -0.001918725 0.005586739 -0.003028605 7 6 0.000474763 -0.000708835 0.000795627 8 6 -0.000646215 0.002560469 0.000009040 9 1 0.000039986 0.000232209 -0.000185639 10 1 0.001111160 -0.000513706 0.000596911 11 6 0.002761360 0.000515633 0.004436217 12 1 -0.000324606 0.000244327 0.000651171 13 1 -0.002703076 -0.000772645 0.001022279 14 6 0.002322805 0.000202736 0.002447498 15 1 -0.000081657 -0.000172326 0.000140365 16 1 -0.000846677 0.000541092 -0.001690503 ------------------------------------------------------------------- Cartesian Forces: Max 0.006468621 RMS 0.002035298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004906129 RMS 0.002014843 Search for a saddle point. Step number 8 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10008 0.00599 0.00944 0.01351 0.01621 Eigenvalues --- 0.01723 0.01850 0.02207 0.02555 0.02666 Eigenvalues --- 0.03589 0.04926 0.05311 0.06006 0.07944 Eigenvalues --- 0.08844 0.08907 0.09416 0.09828 0.11051 Eigenvalues --- 0.11564 0.12078 0.13074 0.13109 0.17965 Eigenvalues --- 0.19857 0.23981 0.25049 0.26876 0.27007 Eigenvalues --- 0.27160 0.28052 0.28157 0.28368 0.28557 Eigenvalues --- 0.28913 0.44945 0.49656 0.68996 0.72982 Eigenvalues --- 0.85201 1.28825 Eigenvectors required to have negative eigenvalues: D21 R7 D3 D23 R6 1 -0.36091 -0.30132 -0.26698 -0.25494 -0.24349 D1 D26 A23 A19 D5 1 -0.24284 0.19525 -0.19337 0.19227 0.18523 RFO step: Lambda0=7.722852970D-04 Lambda=-1.56962810D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03637950 RMS(Int)= 0.00090265 Iteration 2 RMS(Cart)= 0.00132371 RMS(Int)= 0.00041354 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00041354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04784 -0.00055 0.00000 -0.00289 -0.00289 2.04495 R2 2.04233 0.00015 0.00000 0.00397 0.00397 2.04630 R3 2.60500 0.00007 0.00000 0.00780 0.00780 2.61281 R4 2.04369 -0.00011 0.00000 0.00501 0.00501 2.04870 R5 2.03674 0.00429 0.00000 0.00756 0.00743 2.04417 R6 4.37417 0.00308 0.00000 0.09101 0.09083 4.46500 R7 4.44268 0.00441 0.00000 0.06464 0.06477 4.50745 R8 2.67423 0.00082 0.00000 -0.01068 -0.01068 2.66355 R9 2.06037 0.00006 0.00000 -0.00028 -0.00028 2.06009 R10 2.59695 -0.00129 0.00000 0.00832 0.00832 2.60527 R11 2.05928 0.00014 0.00000 0.00010 0.00010 2.05939 R12 2.60365 0.00260 0.00000 0.00984 0.00984 2.61349 R13 2.04343 0.00031 0.00000 0.00211 0.00211 2.04554 R14 2.04508 0.00297 0.00000 0.00390 0.00412 2.04921 R15 2.04352 0.00007 0.00000 0.00182 0.00182 2.04534 R16 2.04767 0.00012 0.00000 0.00124 0.00124 2.04891 A1 2.00052 -0.00081 0.00000 -0.00996 -0.01014 1.99038 A2 2.09787 0.00198 0.00000 0.01926 0.01910 2.11696 A3 2.12407 -0.00081 0.00000 -0.02116 -0.02132 2.10275 A4 2.12515 -0.00257 0.00000 -0.02091 -0.02088 2.10427 A5 2.05643 0.00491 0.00000 0.06440 0.06437 2.12081 A6 1.69281 0.00084 0.00000 -0.03671 -0.03813 1.65468 A7 2.02925 -0.00215 0.00000 -0.05022 -0.05004 1.97921 A8 1.31785 0.00036 0.00000 0.00897 0.00972 1.32757 A9 2.05471 -0.00346 0.00000 0.02646 0.02626 2.08097 A10 1.09428 0.00313 0.00000 -0.03185 -0.03214 1.06214 A11 2.05966 -0.00061 0.00000 0.00771 0.00770 2.06736 A12 2.11449 0.00112 0.00000 -0.00317 -0.00317 2.11133 A13 2.09574 -0.00044 0.00000 -0.00517 -0.00517 2.09057 A14 2.06986 -0.00310 0.00000 -0.01986 -0.01988 2.04998 A15 2.11086 0.00400 0.00000 0.00106 0.00105 2.11190 A16 2.08544 -0.00058 0.00000 0.02022 0.02022 2.10566 A17 1.52062 0.00462 0.00000 0.02387 0.02383 1.54445 A18 1.52517 -0.00073 0.00000 -0.01118 -0.01099 1.51419 A19 2.00544 -0.00345 0.00000 0.04438 0.04426 2.04970 A20 2.11579 -0.00218 0.00000 -0.02720 -0.02772 2.08807 A21 2.11114 0.00251 0.00000 -0.00630 -0.00750 2.10365 A22 1.99316 -0.00085 0.00000 0.00917 0.00839 2.00156 A23 1.12396 0.00365 0.00000 -0.04309 -0.04330 1.08067 A24 2.11449 0.00027 0.00000 -0.00705 -0.00733 2.10716 A25 2.13401 0.00026 0.00000 -0.00119 -0.00147 2.13254 A26 1.97887 -0.00004 0.00000 -0.00563 -0.00593 1.97293 D1 2.66807 0.00068 0.00000 -0.01287 -0.01310 2.65497 D2 -0.05905 0.00061 0.00000 0.01643 0.01620 -0.04286 D3 -2.26678 0.00165 0.00000 -0.02430 -0.02378 -2.29056 D4 -0.08644 -0.00023 0.00000 0.02540 0.02513 -0.06131 D5 -2.81357 -0.00031 0.00000 0.05470 0.05443 -2.75914 D6 1.26189 0.00074 0.00000 0.01397 0.01445 1.27634 D7 -1.96767 -0.00176 0.00000 -0.00298 -0.00445 -1.97212 D8 1.56569 -0.00161 0.00000 0.01964 0.01837 1.58406 D9 0.05081 0.00063 0.00000 0.02143 0.02104 0.07185 D10 2.10002 0.00361 0.00000 0.01977 0.01895 2.11897 D11 -2.07011 0.00076 0.00000 0.00643 0.00599 -2.06411 D12 -0.10893 -0.00129 0.00000 -0.04792 -0.04803 -0.15696 D13 2.04046 0.00314 0.00000 -0.03161 -0.03102 2.00944 D14 -2.12285 0.00063 0.00000 -0.05998 -0.05999 -2.18284 D15 -0.10621 -0.00126 0.00000 -0.04765 -0.04820 -0.15441 D16 -0.00714 -0.00026 0.00000 0.00608 0.00613 -0.00101 D17 2.93623 0.00144 0.00000 0.01647 0.01640 2.95263 D18 -2.97435 -0.00066 0.00000 0.01063 0.01069 -2.96366 D19 -0.03098 0.00105 0.00000 0.02102 0.02097 -0.01002 D20 2.94871 0.00033 0.00000 -0.00654 -0.00658 2.94213 D21 -0.56903 0.00189 0.00000 -0.05274 -0.05268 -0.62171 D22 -0.01493 -0.00005 0.00000 -0.00318 -0.00323 -0.01817 D23 2.75051 0.00151 0.00000 -0.04937 -0.04933 2.70118 D24 -1.48812 -0.00044 0.00000 -0.00591 -0.00605 -1.49417 D25 -2.97497 -0.00264 0.00000 -0.01017 -0.00980 -2.98477 D26 0.56240 -0.00091 0.00000 0.06097 0.06063 0.62303 D27 1.45350 0.00101 0.00000 0.00005 -0.00001 1.45349 D28 -0.03335 -0.00119 0.00000 -0.00420 -0.00376 -0.03711 D29 -2.77916 0.00053 0.00000 0.06694 0.06667 -2.71250 D30 0.04866 0.00064 0.00000 0.02114 0.02110 0.06976 D31 -1.73783 -0.00449 0.00000 -0.03818 -0.03842 -1.77625 D32 1.77358 -0.00252 0.00000 0.03581 0.03623 1.80980 Item Value Threshold Converged? Maximum Force 0.004906 0.000450 NO RMS Force 0.002015 0.000300 NO Maximum Displacement 0.128935 0.001800 NO RMS Displacement 0.036515 0.001200 NO Predicted change in Energy=-4.456857D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.839719 -0.358946 -1.947490 2 1 0 4.818810 -0.492917 -2.388466 3 1 0 3.250874 -1.266284 -1.896718 4 6 0 3.223801 0.878787 -1.928680 5 1 0 2.142491 0.956429 -1.920111 6 1 0 3.714769 1.760628 -2.317840 7 6 0 5.381330 0.387350 0.177654 8 6 0 4.651717 1.591893 0.235967 9 1 0 6.470224 0.439449 0.172264 10 1 0 5.219002 2.521605 0.273967 11 6 0 3.285238 1.608047 0.023441 12 1 0 2.769492 2.554950 -0.071863 13 1 0 2.664857 0.786924 0.365192 14 6 0 4.751861 -0.811534 -0.081424 15 1 0 5.326529 -1.700504 -0.307188 16 1 0 3.755780 -1.032012 0.285702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082141 0.000000 3 H 1.082856 1.816133 0.000000 4 C 1.382639 2.153376 2.145479 0.000000 5 H 2.147450 3.079390 2.483850 1.084127 0.000000 6 H 2.155312 2.510450 3.091074 1.081730 1.810244 7 C 2.729425 2.770608 3.402406 3.055010 3.900583 8 C 3.038519 3.355891 3.831433 2.689454 3.368783 9 H 3.471361 3.186505 4.189800 3.891818 4.834726 10 H 3.890356 4.041787 4.788894 3.395782 4.090070 11 C 2.839204 3.547279 3.456873 2.084796 2.346886 12 H 3.626865 4.342332 4.261883 2.542379 2.522780 13 H 2.835810 3.722921 3.110517 2.362775 2.350363 14 C 2.125804 2.329902 2.398969 2.933344 3.649010 15 H 2.588624 2.459221 2.650188 3.701816 4.449597 16 H 2.333926 2.927770 2.252282 2.972818 3.379676 6 7 8 9 10 6 H 0.000000 7 C 3.300123 0.000000 8 C 2.725486 1.409490 0.000000 9 H 3.941912 1.090153 2.153870 0.000000 10 H 3.091807 2.142585 1.089780 2.431311 0.000000 11 C 2.385241 2.430531 1.383001 3.395865 2.153321 12 H 2.562988 3.403299 2.136587 4.269702 2.474027 13 H 3.041229 2.752100 2.147623 3.826065 3.088866 14 C 3.562743 1.378650 2.426362 2.140581 3.384426 15 H 4.315082 2.144110 3.404449 2.473320 4.263275 16 H 3.818240 2.160712 2.773095 3.089704 3.843091 11 12 13 14 15 11 C 0.000000 12 H 1.082452 0.000000 13 H 1.084393 1.824248 0.000000 14 C 2.831316 3.906801 2.666481 0.000000 15 H 3.901627 4.970181 3.704577 1.082349 0.000000 16 H 2.694458 3.737233 2.122489 1.084237 1.807111 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.278552 -0.970800 -0.213423 2 1 0 -1.007710 -1.542149 -1.091622 3 1 0 -1.680151 -1.568613 0.595228 4 6 0 -1.562146 0.379996 -0.294761 5 1 0 -2.234922 0.845872 0.416340 6 1 0 -1.485036 0.918636 -1.229673 7 6 0 1.390295 -0.404973 -0.296215 8 6 0 1.062606 0.965479 -0.262410 9 1 0 2.079988 -0.755265 -1.064364 10 1 0 1.520568 1.610238 -1.012194 11 6 0 0.034306 1.432566 0.535788 12 1 0 -0.295349 2.458947 0.437959 13 1 0 -0.156789 0.986066 1.505339 14 6 0 0.702644 -1.318057 0.474556 15 1 0 0.826715 -2.381356 0.314928 16 1 0 0.337770 -1.077643 1.466845 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3997893 3.8822598 2.4581757 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 144.0845335190 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: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\123.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.001116 0.002757 -0.011139 Ang= -1.32 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(RPM6) = 0.113336297923 A.U. after 15 cycles NFock= 14 Conv=0.22D-08 -V/T= 1.0054 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 0.003378024 -0.003672084 0.000322285 2 1 0.000090617 0.000833655 -0.001363571 3 1 0.000025491 -0.000024463 -0.000112408 4 6 -0.002488016 0.002023512 0.006962897 5 1 -0.000258496 -0.000253780 0.000123523 6 1 0.001321121 -0.000246205 -0.001017999 7 6 0.000022749 0.003428844 0.000425504 8 6 0.005269666 -0.001721173 0.000306388 9 1 0.000031896 0.000459245 -0.000177417 10 1 -0.001180953 0.000832743 0.000154168 11 6 0.001792895 0.000634917 -0.001637777 12 1 -0.001800492 -0.000794452 -0.000318226 13 1 -0.001904237 0.000078794 -0.001469854 14 6 -0.003610502 -0.002158198 -0.002088388 15 1 -0.000155268 -0.000071702 -0.000068029 16 1 -0.000534496 0.000650347 -0.000041097 ------------------------------------------------------------------- Cartesian Forces: Max 0.006962897 RMS 0.001900201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010206987 RMS 0.002276506 Search for a saddle point. Step number 9 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12849 0.00550 0.00764 0.01557 0.01619 Eigenvalues --- 0.01754 0.02134 0.02242 0.02620 0.02928 Eigenvalues --- 0.03581 0.05273 0.05646 0.05962 0.08086 Eigenvalues --- 0.08841 0.08925 0.09523 0.09950 0.11130 Eigenvalues --- 0.11545 0.12074 0.13084 0.13253 0.18015 Eigenvalues --- 0.20590 0.24382 0.25046 0.26980 0.27005 Eigenvalues --- 0.27236 0.28051 0.28175 0.28366 0.28624 Eigenvalues --- 0.29102 0.44969 0.50015 0.68995 0.72998 Eigenvalues --- 0.85229 1.28848 Eigenvectors required to have negative eigenvalues: D21 D23 D3 D1 D5 1 0.35537 0.26057 0.25860 0.22639 -0.21933 D26 A23 A19 R7 A10 1 -0.21859 0.21657 -0.21600 0.20421 0.18428 RFO step: Lambda0=5.519472109D-04 Lambda=-1.50780392D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05740598 RMS(Int)= 0.00150350 Iteration 2 RMS(Cart)= 0.00249720 RMS(Int)= 0.00051010 Iteration 3 RMS(Cart)= 0.00000442 RMS(Int)= 0.00051010 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04495 0.00053 0.00000 0.00244 0.00244 2.04739 R2 2.04630 0.00000 0.00000 -0.00079 -0.00079 2.04551 R3 2.61281 0.00414 0.00000 -0.00549 -0.00549 2.60732 R4 2.04870 0.00024 0.00000 -0.00414 -0.00414 2.04456 R5 2.04417 0.00169 0.00000 0.00452 0.00415 2.04832 R6 4.46500 -0.00256 0.00000 0.00423 0.00387 4.46887 R7 4.50745 -0.00187 0.00000 0.03680 0.03717 4.54462 R8 2.66355 -0.00409 0.00000 0.00720 0.00720 2.67075 R9 2.06009 0.00005 0.00000 -0.00159 -0.00159 2.05850 R10 2.60527 0.00375 0.00000 -0.00158 -0.00158 2.60369 R11 2.05939 0.00010 0.00000 0.00046 0.00046 2.05985 R12 2.61349 -0.00040 0.00000 -0.01310 -0.01310 2.60040 R13 2.04554 0.00019 0.00000 -0.00087 -0.00087 2.04467 R14 2.04921 0.00127 0.00000 0.01067 0.01099 2.06020 R15 2.04534 -0.00001 0.00000 -0.00036 -0.00036 2.04498 R16 2.04891 0.00034 0.00000 0.00084 0.00084 2.04975 A1 1.99038 0.00066 0.00000 0.00108 0.00107 1.99145 A2 2.11696 -0.00170 0.00000 -0.00775 -0.00775 2.10921 A3 2.10275 0.00069 0.00000 0.00983 0.00983 2.11258 A4 2.10427 0.00161 0.00000 0.01612 0.01650 2.12076 A5 2.12081 -0.00336 0.00000 -0.03189 -0.03138 2.08943 A6 1.65468 0.00200 0.00000 0.06990 0.07012 1.72480 A7 1.97921 0.00122 0.00000 0.01725 0.01658 1.99579 A8 1.32757 -0.00109 0.00000 -0.04708 -0.04707 1.28050 A9 2.08097 0.00119 0.00000 -0.02602 -0.02634 2.05463 A10 1.06214 -0.00122 0.00000 0.02628 0.02532 1.08746 A11 2.06736 0.00274 0.00000 -0.00159 -0.00159 2.06577 A12 2.11133 -0.00638 0.00000 -0.00742 -0.00743 2.10390 A13 2.09057 0.00344 0.00000 0.00948 0.00948 2.10005 A14 2.04998 0.00621 0.00000 0.00768 0.00765 2.05763 A15 2.11190 -0.01021 0.00000 -0.00119 -0.00123 2.11067 A16 2.10566 0.00373 0.00000 -0.00361 -0.00366 2.10200 A17 1.54445 -0.00214 0.00000 0.00139 0.00249 1.54694 A18 1.51419 0.00124 0.00000 -0.01438 -0.01538 1.49880 A19 2.04970 0.00093 0.00000 -0.04997 -0.05017 1.99953 A20 2.08807 0.00341 0.00000 0.03915 0.03849 2.12657 A21 2.10365 -0.00177 0.00000 0.03170 0.03085 2.13450 A22 2.00156 -0.00114 0.00000 -0.03902 -0.04075 1.96080 A23 1.08067 -0.00094 0.00000 0.04036 0.03958 1.12025 A24 2.10716 0.00067 0.00000 0.00572 0.00568 2.11284 A25 2.13254 -0.00090 0.00000 -0.00046 -0.00050 2.13204 A26 1.97293 0.00033 0.00000 0.00054 0.00050 1.97343 D1 2.65497 -0.00095 0.00000 0.04231 0.04218 2.69716 D2 -0.04286 0.00012 0.00000 0.03401 0.03367 -0.00918 D3 -2.29056 -0.00114 0.00000 0.02774 0.02821 -2.26234 D4 -0.06131 -0.00016 0.00000 0.03324 0.03311 -0.02820 D5 -2.75914 0.00092 0.00000 0.02495 0.02460 -2.73454 D6 1.27634 -0.00034 0.00000 0.01867 0.01914 1.29549 D7 -1.97212 -0.00082 0.00000 -0.01532 -0.01548 -1.98761 D8 1.58406 -0.00001 0.00000 -0.02390 -0.02448 1.55958 D9 0.07185 0.00018 0.00000 0.03445 0.03431 0.10616 D10 2.11897 -0.00222 0.00000 -0.07506 -0.07486 2.04411 D11 -2.06411 -0.00097 0.00000 -0.07285 -0.07404 -2.13816 D12 -0.15696 -0.00021 0.00000 -0.07512 -0.07501 -0.23197 D13 2.00944 -0.00326 0.00000 -0.05000 -0.04950 1.95994 D14 -2.18284 0.00026 0.00000 -0.00991 -0.01002 -2.19286 D15 -0.15441 -0.00018 0.00000 -0.07206 -0.07120 -0.22561 D16 -0.00101 0.00078 0.00000 -0.01060 -0.01063 -0.01164 D17 2.95263 -0.00030 0.00000 0.00618 0.00621 2.95885 D18 -2.96366 0.00167 0.00000 -0.01456 -0.01459 -2.97825 D19 -0.01002 0.00059 0.00000 0.00222 0.00226 -0.00776 D20 2.94213 -0.00049 0.00000 0.01810 0.01810 2.96023 D21 -0.62171 -0.00012 0.00000 0.03483 0.03484 -0.58687 D22 -0.01817 0.00050 0.00000 0.01524 0.01523 -0.00294 D23 2.70118 0.00087 0.00000 0.03197 0.03197 2.73315 D24 -1.49417 0.00186 0.00000 0.01328 0.01313 -1.48104 D25 -2.98477 0.00191 0.00000 0.03189 0.03261 -2.95216 D26 0.62303 0.00096 0.00000 -0.03567 -0.03619 0.58684 D27 1.45349 0.00095 0.00000 0.03181 0.03162 1.48511 D28 -0.03711 0.00100 0.00000 0.05042 0.05111 0.01400 D29 -2.71250 0.00005 0.00000 -0.01714 -0.01770 -2.73019 D30 0.06976 0.00016 0.00000 0.03196 0.03126 0.10102 D31 -1.77625 0.00362 0.00000 0.04564 0.04562 -1.73063 D32 1.80980 0.00155 0.00000 -0.03745 -0.03542 1.77438 Item Value Threshold Converged? Maximum Force 0.010207 0.000450 NO RMS Force 0.002277 0.000300 NO Maximum Displacement 0.210066 0.001800 NO RMS Displacement 0.056746 0.001200 NO Predicted change in Energy=-5.228121D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.891376 -0.356960 -1.973576 2 1 0 4.874615 -0.416787 -2.424670 3 1 0 3.362036 -1.300559 -1.940592 4 6 0 3.211934 0.842421 -1.914365 5 1 0 2.131996 0.878448 -1.859427 6 1 0 3.669169 1.739358 -2.316033 7 6 0 5.373374 0.376410 0.163551 8 6 0 4.667409 1.598729 0.234075 9 1 0 6.461835 0.408440 0.134761 10 1 0 5.247100 2.521212 0.267736 11 6 0 3.303143 1.638758 0.058731 12 1 0 2.770348 2.572625 -0.062646 13 1 0 2.650154 0.828081 0.382716 14 6 0 4.705671 -0.805142 -0.074096 15 1 0 5.245389 -1.716727 -0.294957 16 1 0 3.700942 -0.984445 0.293197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083432 0.000000 3 H 1.082435 1.817493 0.000000 4 C 1.379733 2.147213 2.148391 0.000000 5 H 2.152831 3.085303 2.503529 1.081935 0.000000 6 H 2.135697 2.472623 3.078373 1.083926 1.820043 7 C 2.702121 2.752600 3.359334 3.034258 3.853702 8 C 3.049700 3.342778 3.852148 2.702999 3.365989 9 H 3.411477 3.122651 4.103233 3.866407 4.790114 10 H 3.891702 4.002453 4.799595 3.423712 4.114289 11 C 2.908467 3.586373 3.555326 2.129690 2.372549 12 H 3.672985 4.352433 4.344919 2.572443 2.550716 13 H 2.914973 3.792010 3.230425 2.364823 2.301789 14 C 2.114702 2.388422 2.352573 2.886573 3.556077 15 H 2.549525 2.522497 2.535415 3.647829 4.344619 16 H 2.359716 3.014390 2.281360 2.906871 3.250500 6 7 8 9 10 6 H 0.000000 7 C 3.303071 0.000000 8 C 2.742136 1.413302 0.000000 9 H 3.946734 1.089312 2.155600 0.000000 10 H 3.126824 2.151040 1.090023 2.440710 0.000000 11 C 2.404912 2.427007 1.376070 3.390692 2.145082 12 H 2.565144 3.413249 2.152988 4.283659 2.499219 13 H 3.025238 2.769109 2.164558 3.842719 3.102264 14 C 3.546138 1.377813 2.423845 2.144881 3.387422 15 H 4.302759 2.146586 3.406784 2.486107 4.275132 16 H 3.772028 2.160037 2.758684 3.096411 3.831564 11 12 13 14 15 11 C 0.000000 12 H 1.081993 0.000000 13 H 1.090210 1.804502 0.000000 14 C 2.820882 3.892931 2.664816 0.000000 15 H 3.893160 4.957654 3.697369 1.082157 0.000000 16 H 2.663533 3.693964 2.097002 1.084682 1.807618 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504436 -0.583435 -0.246231 2 1 0 -1.400572 -1.156818 -1.159615 3 1 0 -2.052364 -1.093221 0.535792 4 6 0 -1.395350 0.791928 -0.258013 5 1 0 -1.873247 1.403570 0.495706 6 1 0 -1.194795 1.307035 -1.190397 7 6 0 1.188669 -0.798054 -0.297099 8 6 0 1.301332 0.610747 -0.293824 9 1 0 1.714344 -1.357385 -1.070026 10 1 0 1.920711 1.074570 -1.061539 11 6 0 0.499131 1.382620 0.515036 12 1 0 0.447626 2.458150 0.408775 13 1 0 0.167947 1.046890 1.497971 14 6 0 0.276005 -1.429420 0.519473 15 1 0 0.063311 -2.484585 0.407892 16 1 0 0.014933 -1.044522 1.499386 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3786637 3.8788647 2.4676018 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 144.0603505316 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: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\123.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989049 0.006880 -0.003293 0.147389 Ang= 16.97 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(RPM6) = 0.113074428697 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 1.0054 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 -0.002321248 -0.000547489 -0.000134662 2 1 0.000066873 0.000238214 0.000615779 3 1 -0.000423228 -0.000243284 -0.000600381 4 6 0.000352489 -0.000776786 -0.003449100 5 1 0.000173368 -0.000253981 0.000754289 6 1 -0.000751063 0.000904534 0.001042294 7 6 -0.000629555 -0.000201368 0.001507258 8 6 0.001383286 0.000743589 0.001559949 9 1 -0.000004909 0.000068046 -0.000262659 10 1 -0.000418415 0.000318611 -0.000666372 11 6 -0.003035454 -0.000870237 0.000643223 12 1 0.001192742 0.000566810 0.000563109 13 1 0.002306741 0.000807946 -0.001803733 14 6 0.002195044 -0.001286036 0.000300312 15 1 0.000467034 -0.000230142 0.000775121 16 1 -0.000553708 0.000761570 -0.000844426 ------------------------------------------------------------------- Cartesian Forces: Max 0.003449100 RMS 0.001132947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006046616 RMS 0.001681492 Search for a saddle point. Step number 10 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13128 0.00161 0.00761 0.01581 0.01668 Eigenvalues --- 0.01740 0.02218 0.02263 0.02776 0.02922 Eigenvalues --- 0.03593 0.05334 0.05647 0.06049 0.08095 Eigenvalues --- 0.08850 0.08967 0.09557 0.10137 0.11191 Eigenvalues --- 0.11560 0.12142 0.13107 0.13290 0.18066 Eigenvalues --- 0.20863 0.24678 0.25003 0.27004 0.27010 Eigenvalues --- 0.27280 0.28051 0.28182 0.28373 0.28675 Eigenvalues --- 0.29206 0.45012 0.50102 0.69006 0.73004 Eigenvalues --- 0.85285 1.29283 Eigenvectors required to have negative eigenvalues: D21 D3 D23 R7 D1 1 0.35383 0.26716 0.25899 0.25262 0.24929 A19 A23 D26 A15 A10 1 -0.22879 0.22588 -0.21753 0.18677 0.18664 RFO step: Lambda0=2.578213107D-04 Lambda=-6.72115957D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03231510 RMS(Int)= 0.00068416 Iteration 2 RMS(Cart)= 0.00101997 RMS(Int)= 0.00017844 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00017844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04739 -0.00021 0.00000 0.00023 0.00023 2.04762 R2 2.04551 0.00040 0.00000 0.00194 0.00194 2.04744 R3 2.60732 -0.00083 0.00000 0.00503 0.00503 2.61235 R4 2.04456 -0.00014 0.00000 0.00271 0.00271 2.04727 R5 2.04832 0.00024 0.00000 -0.00712 -0.00709 2.04123 R6 4.46887 -0.00001 0.00000 -0.00985 -0.00983 4.45903 R7 4.54462 0.00114 0.00000 -0.03408 -0.03411 4.51051 R8 2.67075 0.00143 0.00000 -0.00930 -0.00930 2.66145 R9 2.05850 0.00000 0.00000 0.00072 0.00072 2.05922 R10 2.60369 -0.00041 0.00000 0.00573 0.00573 2.60942 R11 2.05985 0.00003 0.00000 0.00101 0.00101 2.06085 R12 2.60040 0.00271 0.00000 0.00812 0.00812 2.60851 R13 2.04467 -0.00016 0.00000 0.00084 0.00084 2.04551 R14 2.06020 -0.00125 0.00000 -0.01150 -0.01150 2.04870 R15 2.04498 0.00027 0.00000 0.00099 0.00099 2.04597 R16 2.04975 0.00010 0.00000 0.00123 0.00123 2.05098 A1 1.99145 0.00021 0.00000 0.00340 0.00304 1.99448 A2 2.10921 -0.00002 0.00000 -0.00932 -0.00964 2.09957 A3 2.11258 -0.00023 0.00000 -0.00993 -0.01026 2.10232 A4 2.12076 -0.00186 0.00000 -0.01578 -0.01569 2.10508 A5 2.08943 0.00250 0.00000 0.02172 0.02175 2.11117 A6 1.72480 0.00056 0.00000 0.01865 0.01859 1.74340 A7 1.99579 -0.00046 0.00000 -0.00516 -0.00525 1.99054 A8 1.28050 0.00016 0.00000 -0.01622 -0.01606 1.26444 A9 2.05463 -0.00230 0.00000 -0.01764 -0.01806 2.03657 A10 1.08746 0.00203 0.00000 0.00763 0.00721 1.09466 A11 2.06577 -0.00168 0.00000 0.00261 0.00261 2.06838 A12 2.10390 0.00362 0.00000 0.00431 0.00431 2.10821 A13 2.10005 -0.00184 0.00000 -0.00683 -0.00683 2.09322 A14 2.05763 -0.00226 0.00000 0.00601 0.00601 2.06364 A15 2.11067 0.00605 0.00000 0.00868 0.00868 2.11935 A16 2.10200 -0.00357 0.00000 -0.01485 -0.01485 2.08714 A17 1.54694 0.00384 0.00000 0.03676 0.03694 1.58388 A18 1.49880 -0.00122 0.00000 -0.02927 -0.02892 1.46988 A19 1.99953 -0.00223 0.00000 0.00045 0.00002 1.99955 A20 2.12657 -0.00286 0.00000 -0.02361 -0.02349 2.10307 A21 2.13450 0.00143 0.00000 -0.00250 -0.00259 2.13191 A22 1.96080 0.00085 0.00000 0.01955 0.01937 1.98017 A23 1.12025 0.00254 0.00000 -0.00273 -0.00321 1.11704 A24 2.11284 -0.00025 0.00000 -0.00826 -0.00852 2.10432 A25 2.13204 -0.00024 0.00000 -0.01159 -0.01185 2.12020 A26 1.97343 0.00051 0.00000 0.00636 0.00607 1.97950 D1 2.69716 0.00030 0.00000 0.03611 0.03620 2.73335 D2 -0.00918 -0.00010 0.00000 0.03510 0.03522 0.02604 D3 -2.26234 0.00082 0.00000 0.02806 0.02798 -2.23436 D4 -0.02820 0.00035 0.00000 0.08033 0.08033 0.05213 D5 -2.73454 -0.00005 0.00000 0.07932 0.07935 -2.65519 D6 1.29549 0.00087 0.00000 0.07227 0.07211 1.36760 D7 -1.98761 -0.00117 0.00000 -0.00185 -0.00188 -1.98949 D8 1.55958 -0.00114 0.00000 0.00037 0.00027 1.55985 D9 0.10616 -0.00020 0.00000 0.02918 0.02872 0.13488 D10 2.04411 0.00251 0.00000 -0.03332 -0.03336 2.01075 D11 -2.13816 0.00043 0.00000 -0.05463 -0.05483 -2.19298 D12 -0.23197 0.00029 0.00000 -0.06549 -0.06513 -0.29710 D13 1.95994 0.00332 0.00000 -0.04857 -0.04834 1.91160 D14 -2.19286 0.00014 0.00000 -0.07383 -0.07413 -2.26699 D15 -0.22561 0.00026 0.00000 -0.06580 -0.06603 -0.29164 D16 -0.01164 0.00001 0.00000 0.02658 0.02658 0.01494 D17 2.95885 0.00105 0.00000 0.02400 0.02400 2.98285 D18 -2.97825 -0.00047 0.00000 0.02672 0.02672 -2.95153 D19 -0.00776 0.00058 0.00000 0.02414 0.02414 0.01638 D20 2.96023 0.00106 0.00000 0.03123 0.03118 2.99141 D21 -0.58687 0.00123 0.00000 -0.00775 -0.00771 -0.59458 D22 -0.00294 0.00054 0.00000 0.03040 0.03035 0.02741 D23 2.73315 0.00071 0.00000 -0.00859 -0.00854 2.72461 D24 -1.48104 -0.00136 0.00000 -0.00562 -0.00571 -1.48675 D25 -2.95216 -0.00258 0.00000 0.00386 0.00405 -2.94811 D26 0.58684 -0.00093 0.00000 0.02009 0.01999 0.60683 D27 1.48511 -0.00013 0.00000 -0.00616 -0.00624 1.47887 D28 0.01400 -0.00135 0.00000 0.00332 0.00351 0.01750 D29 -2.73019 0.00031 0.00000 0.01956 0.01945 -2.71074 D30 0.10102 -0.00012 0.00000 0.02947 0.02950 0.13052 D31 -1.73063 -0.00448 0.00000 -0.01874 -0.01883 -1.74947 D32 1.77438 -0.00217 0.00000 0.00460 0.00461 1.77899 Item Value Threshold Converged? Maximum Force 0.006047 0.000450 NO RMS Force 0.001681 0.000300 NO Maximum Displacement 0.122379 0.001800 NO RMS Displacement 0.032374 0.001200 NO Predicted change in Energy=-2.261206D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.894313 -0.355168 -1.973591 2 1 0 4.881822 -0.384098 -2.418649 3 1 0 3.368349 -1.302167 -1.994583 4 6 0 3.193150 0.834450 -1.908814 5 1 0 2.112674 0.834384 -1.829710 6 1 0 3.604409 1.744963 -2.319432 7 6 0 5.374655 0.369373 0.178186 8 6 0 4.675948 1.590969 0.233378 9 1 0 6.464092 0.392706 0.181246 10 1 0 5.254102 2.515191 0.262778 11 6 0 3.309379 1.647614 0.047122 12 1 0 2.812071 2.599831 -0.085687 13 1 0 2.647677 0.858867 0.386760 14 6 0 4.711539 -0.812988 -0.084563 15 1 0 5.264541 -1.726431 -0.263474 16 1 0 3.697773 -0.983635 0.263436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083553 0.000000 3 H 1.083460 1.820243 0.000000 4 C 1.382395 2.143922 2.145503 0.000000 5 H 2.147085 3.082163 2.483697 1.083368 0.000000 6 H 2.148069 2.484860 3.073476 1.080174 1.815009 7 C 2.710446 2.748482 3.397092 3.054640 3.858550 8 C 3.044522 3.313083 3.878641 2.712931 3.376260 9 H 3.436045 3.141092 4.146137 3.906731 4.813924 10 H 3.884499 3.966676 4.819124 3.433398 4.131851 11 C 2.904577 3.560963 3.587930 2.121422 2.369799 12 H 3.669802 4.316296 4.379374 2.566239 2.578290 13 H 2.932446 3.795614 3.295486 2.359618 2.280257 14 C 2.108526 2.379264 2.385714 2.889194 3.537439 15 H 2.585032 2.567706 2.602361 3.681836 4.352602 16 H 2.331928 2.992490 2.304047 2.877281 3.193587 6 7 8 9 10 6 H 0.000000 7 C 3.356205 0.000000 8 C 2.772859 1.408380 0.000000 9 H 4.032341 1.089691 2.153139 0.000000 10 H 3.159516 2.150866 1.090556 2.444518 0.000000 11 C 2.386859 2.432374 1.380366 3.397793 2.140360 12 H 2.519566 3.407552 2.143279 4.275501 2.468219 13 H 3.003994 2.778402 2.161802 3.850268 3.090669 14 C 3.572602 1.380846 2.425152 2.143780 3.389955 15 H 4.362749 2.144664 3.405650 2.475367 4.274156 16 H 3.758347 2.156346 2.754327 3.090888 3.829353 11 12 13 14 15 11 C 0.000000 12 H 1.082437 0.000000 13 H 1.084125 1.811405 0.000000 14 C 2.835129 3.905805 2.697549 0.000000 15 H 3.911945 4.976220 3.735579 1.082682 0.000000 16 H 2.668542 3.707774 2.124318 1.085331 1.812220 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453332 -0.690522 -0.257789 2 1 0 -1.287282 -1.228098 -1.183816 3 1 0 -2.008119 -1.247879 0.487496 4 6 0 -1.456223 0.691809 -0.244764 5 1 0 -1.972571 1.235060 0.537508 6 1 0 -1.317912 1.256408 -1.155189 7 6 0 1.256930 -0.711139 -0.281657 8 6 0 1.256333 0.697219 -0.289557 9 1 0 1.850064 -1.235215 -1.030632 10 1 0 1.839683 1.209152 -1.055676 11 6 0 0.389681 1.421113 0.504358 12 1 0 0.274016 2.487719 0.360678 13 1 0 0.093178 1.083961 1.491142 14 6 0 0.371686 -1.413949 0.511525 15 1 0 0.278470 -2.488211 0.414198 16 1 0 0.060026 -1.040077 1.481593 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3788343 3.8740692 2.4511173 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 143.9702536968 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: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\123.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999326 -0.000615 0.002028 -0.036658 Ang= -4.21 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(RPM6) = 0.113058297814 A.U. after 15 cycles NFock= 14 Conv=0.21D-08 -V/T= 1.0054 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 0.001105159 -0.001040458 0.000049211 2 1 0.000110573 -0.000443922 0.000013469 3 1 0.000887825 -0.000190209 0.001497761 4 6 -0.002355178 0.000258603 0.002507046 5 1 -0.000026065 0.000016736 -0.000402772 6 1 0.001084171 0.001159912 0.000374801 7 6 0.000212736 0.000002836 0.000323199 8 6 0.000707790 0.001456199 0.000876931 9 1 0.000067536 0.000307033 -0.000238573 10 1 0.000324523 -0.000089778 -0.000260725 11 6 0.000308463 -0.000567052 -0.002627780 12 1 -0.000424880 -0.000124047 0.000571673 13 1 0.000321249 -0.000683842 -0.000877809 14 6 -0.001345836 0.000003409 -0.000224707 15 1 -0.000724939 0.000241045 -0.001206107 16 1 -0.000253128 -0.000306466 -0.000375617 ------------------------------------------------------------------- Cartesian Forces: Max 0.002627780 RMS 0.000884703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007623513 RMS 0.001773009 Search for a saddle point. Step number 11 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14138 0.00080 0.00819 0.01593 0.01725 Eigenvalues --- 0.01743 0.02248 0.02292 0.02764 0.02922 Eigenvalues --- 0.03624 0.05450 0.05665 0.06047 0.08086 Eigenvalues --- 0.08860 0.09034 0.09533 0.10155 0.11210 Eigenvalues --- 0.11556 0.12135 0.13128 0.13276 0.18040 Eigenvalues --- 0.21098 0.24799 0.24961 0.27002 0.27035 Eigenvalues --- 0.27321 0.28047 0.28199 0.28371 0.28689 Eigenvalues --- 0.29304 0.45040 0.50330 0.69023 0.73007 Eigenvalues --- 0.85281 1.29680 Eigenvectors required to have negative eigenvalues: D21 D23 R7 D3 A23 1 0.34503 0.25228 0.24203 0.23830 0.22107 A19 D26 D5 D1 A15 1 -0.21871 -0.21723 -0.21615 0.21016 0.19132 RFO step: Lambda0=2.188303255D-04 Lambda=-5.51275797D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02178506 RMS(Int)= 0.00024852 Iteration 2 RMS(Cart)= 0.00034734 RMS(Int)= 0.00008037 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00008037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04762 0.00011 0.00000 0.00155 0.00155 2.04917 R2 2.04744 -0.00029 0.00000 -0.00105 -0.00105 2.04639 R3 2.61235 0.00243 0.00000 -0.00322 -0.00322 2.60912 R4 2.04727 0.00000 0.00000 -0.00092 -0.00092 2.04635 R5 2.04123 0.00200 0.00000 0.00363 0.00364 2.04487 R6 4.45903 -0.00270 0.00000 -0.01587 -0.01583 4.44321 R7 4.51051 -0.00111 0.00000 -0.02329 -0.02331 4.48720 R8 2.66145 -0.00116 0.00000 0.00507 0.00507 2.66653 R9 2.05922 0.00007 0.00000 -0.00099 -0.00099 2.05823 R10 2.60942 0.00151 0.00000 -0.00073 -0.00073 2.60869 R11 2.06085 0.00009 0.00000 -0.00082 -0.00082 2.06003 R12 2.60851 -0.00122 0.00000 -0.00412 -0.00412 2.60440 R13 2.04551 0.00002 0.00000 -0.00059 -0.00059 2.04492 R14 2.04870 0.00040 0.00000 0.00349 0.00344 2.05214 R15 2.04597 -0.00037 0.00000 -0.00091 -0.00091 2.04506 R16 2.05098 0.00016 0.00000 0.00146 0.00146 2.05244 A1 1.99448 -0.00073 0.00000 -0.00569 -0.00576 1.98873 A2 2.09957 0.00025 0.00000 0.00169 0.00164 2.10120 A3 2.10232 0.00098 0.00000 0.01109 0.01103 2.11335 A4 2.10508 0.00060 0.00000 0.00885 0.00869 2.11377 A5 2.11117 -0.00018 0.00000 0.01584 0.01562 2.12680 A6 1.74340 -0.00235 0.00000 -0.00174 -0.00155 1.74185 A7 1.99054 0.00005 0.00000 -0.01082 -0.01114 1.97940 A8 1.26444 0.00036 0.00000 -0.00468 -0.00482 1.25962 A9 2.03657 0.00138 0.00000 -0.02806 -0.02803 2.00854 A10 1.09466 -0.00159 0.00000 0.02473 0.02465 1.11931 A11 2.06838 0.00172 0.00000 -0.00254 -0.00255 2.06583 A12 2.10821 -0.00419 0.00000 -0.00614 -0.00616 2.10205 A13 2.09322 0.00218 0.00000 0.00744 0.00743 2.10065 A14 2.06364 0.00311 0.00000 0.00002 0.00002 2.06366 A15 2.11935 -0.00762 0.00000 -0.00687 -0.00687 2.11248 A16 2.08714 0.00424 0.00000 0.00713 0.00713 2.09427 A17 1.58388 -0.00230 0.00000 0.00137 0.00145 1.58534 A18 1.46988 0.00170 0.00000 0.01141 0.01141 1.48129 A19 1.99955 0.00109 0.00000 -0.02232 -0.02236 1.97719 A20 2.10307 0.00194 0.00000 -0.00193 -0.00196 2.10111 A21 2.13191 -0.00146 0.00000 0.00760 0.00755 2.13946 A22 1.98017 -0.00033 0.00000 -0.00217 -0.00213 1.97804 A23 1.11704 -0.00091 0.00000 0.02133 0.02125 1.13829 A24 2.10432 0.00082 0.00000 0.00838 0.00827 2.11259 A25 2.12020 0.00037 0.00000 0.00636 0.00625 2.12645 A26 1.97950 -0.00057 0.00000 -0.00505 -0.00517 1.97433 D1 2.73335 0.00080 0.00000 0.01007 0.01018 2.74354 D2 0.02604 -0.00049 0.00000 -0.02478 -0.02487 0.00117 D3 -2.23436 -0.00009 0.00000 0.00387 0.00387 -2.23049 D4 0.05213 -0.00026 0.00000 -0.00620 -0.00610 0.04602 D5 -2.65519 -0.00155 0.00000 -0.04106 -0.04116 -2.69635 D6 1.36760 -0.00115 0.00000 -0.01240 -0.01242 1.35518 D7 -1.98949 0.00246 0.00000 0.02319 0.02327 -1.96622 D8 1.55985 0.00111 0.00000 -0.01362 -0.01336 1.54649 D9 0.13488 0.00014 0.00000 0.00729 0.00732 0.14220 D10 2.01075 -0.00131 0.00000 -0.01509 -0.01493 1.99582 D11 -2.19298 -0.00004 0.00000 -0.00545 -0.00548 -2.19847 D12 -0.29710 -0.00006 0.00000 -0.01506 -0.01506 -0.31217 D13 1.91160 -0.00263 0.00000 -0.01399 -0.01393 1.89767 D14 -2.26699 -0.00051 0.00000 -0.01660 -0.01651 -2.28350 D15 -0.29164 -0.00001 0.00000 -0.01572 -0.01574 -0.30738 D16 0.01494 0.00072 0.00000 -0.02335 -0.02333 -0.00839 D17 2.98285 -0.00063 0.00000 -0.02076 -0.02075 2.96210 D18 -2.95153 0.00234 0.00000 -0.01601 -0.01602 -2.96755 D19 0.01638 0.00098 0.00000 -0.01342 -0.01344 0.00294 D20 2.99141 -0.00201 0.00000 -0.01034 -0.01037 2.98103 D21 -0.59458 -0.00050 0.00000 0.01421 0.01422 -0.58036 D22 0.02741 -0.00032 0.00000 -0.00188 -0.00189 0.02552 D23 2.72461 0.00120 0.00000 0.02267 0.02270 2.74731 D24 -1.48675 0.00263 0.00000 0.00319 0.00321 -1.48354 D25 -2.94811 0.00211 0.00000 -0.01098 -0.01097 -2.95908 D26 0.60683 0.00175 0.00000 -0.02062 -0.02065 0.58618 D27 1.47887 0.00112 0.00000 0.00509 0.00512 1.48399 D28 0.01750 0.00061 0.00000 -0.00908 -0.00907 0.00844 D29 -2.71074 0.00024 0.00000 -0.01872 -0.01875 -2.72948 D30 0.13052 0.00016 0.00000 0.00788 0.00792 0.13845 D31 -1.74947 0.00340 0.00000 0.01883 0.01889 -1.73057 D32 1.77899 0.00254 0.00000 0.00996 0.00999 1.78898 Item Value Threshold Converged? Maximum Force 0.007624 0.000450 NO RMS Force 0.001773 0.000300 NO Maximum Displacement 0.078276 0.001800 NO RMS Displacement 0.021632 0.001200 NO Predicted change in Energy=-1.688797D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.911615 -0.356213 -1.968596 2 1 0 4.902682 -0.376127 -2.408203 3 1 0 3.409771 -1.315807 -1.972347 4 6 0 3.195129 0.822774 -1.914368 5 1 0 2.115427 0.818045 -1.831595 6 1 0 3.592429 1.750957 -2.303683 7 6 0 5.371706 0.368884 0.166801 8 6 0 4.678132 1.595994 0.232094 9 1 0 6.460433 0.390433 0.144655 10 1 0 5.260864 2.516676 0.265810 11 6 0 3.312843 1.650981 0.052202 12 1 0 2.814036 2.604227 -0.064034 13 1 0 2.648265 0.853967 0.372182 14 6 0 4.691900 -0.806238 -0.083452 15 1 0 5.224075 -1.727435 -0.281812 16 1 0 3.677185 -0.967256 0.268752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084373 0.000000 3 H 1.082904 1.817073 0.000000 4 C 1.380689 2.144055 2.150107 0.000000 5 H 2.150335 3.086634 2.499691 1.082880 0.000000 6 H 2.157389 2.500434 3.090014 1.082099 1.809621 7 C 2.686550 2.721336 3.356088 3.045450 3.846905 8 C 3.040016 3.303158 3.866120 2.721115 3.381046 9 H 3.394081 3.087278 4.086501 3.884418 4.792441 10 H 3.881563 3.955622 4.808722 3.448150 4.144662 11 C 2.910495 3.562352 3.593052 2.137097 2.382494 12 H 3.687307 4.328981 4.400366 2.596640 2.608212 13 H 2.922299 3.784979 3.283996 2.351243 2.267563 14 C 2.089290 2.373582 2.339111 2.871629 3.511767 15 H 2.539299 2.539855 2.513771 3.644917 4.306388 16 H 2.331107 3.002893 2.283752 2.864018 3.168256 6 7 8 9 10 6 H 0.000000 7 C 3.343537 0.000000 8 C 2.762776 1.411066 0.000000 9 H 4.008844 1.089166 2.153514 0.000000 10 H 3.157894 2.152927 1.090123 2.444290 0.000000 11 C 2.374523 2.428132 1.378187 3.391881 2.142392 12 H 2.519919 3.404660 2.139878 4.270907 2.470511 13 H 2.975953 2.773917 2.165776 3.846981 3.098643 14 C 3.560549 1.380462 2.422907 2.147502 3.389315 15 H 4.341594 2.148861 3.406953 2.489140 4.279453 16 H 3.743433 2.160339 2.751998 3.099224 3.826987 11 12 13 14 15 11 C 0.000000 12 H 1.082125 0.000000 13 H 1.085948 1.811401 0.000000 14 C 2.821015 3.893330 2.672139 0.000000 15 H 3.895904 4.961754 3.704880 1.082202 0.000000 16 H 2.652321 3.689345 2.094333 1.086103 1.809381 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510902 -0.529561 -0.265296 2 1 0 -1.398207 -1.078695 -1.193530 3 1 0 -2.105927 -1.043026 0.479674 4 6 0 -1.374050 0.844185 -0.245414 5 1 0 -1.823048 1.439886 0.539552 6 1 0 -1.154332 1.409279 -1.141701 7 6 0 1.156412 -0.849934 -0.283993 8 6 0 1.330721 0.550292 -0.293418 9 1 0 1.664331 -1.439719 -1.045868 10 1 0 1.973816 0.984864 -1.058888 11 6 0 0.558075 1.367904 0.502778 12 1 0 0.579105 2.441425 0.368220 13 1 0 0.204184 1.064191 1.483493 14 6 0 0.200456 -1.430260 0.525355 15 1 0 -0.044242 -2.480563 0.435092 16 1 0 -0.059946 -1.013394 1.493877 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3893565 3.8874637 2.4671274 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 144.1204857916 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: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\123.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998360 0.001435 0.000313 0.057229 Ang= 6.56 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(RPM6) = 0.113016587515 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 1.0054 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 0.000366739 -0.000052133 -0.001227423 2 1 -0.000107211 -0.000006350 -0.000296889 3 1 -0.000665384 0.000004795 -0.000344687 4 6 -0.002373646 0.001284090 0.001473149 5 1 -0.000036412 -0.000670530 -0.000263828 6 1 0.001372279 -0.000719144 -0.000493610 7 6 -0.000421875 0.000294366 0.000911758 8 6 0.000868079 -0.000063373 0.001105799 9 1 0.000032384 -0.000243740 0.000209769 10 1 0.000072452 -0.000009245 -0.000394698 11 6 -0.000553730 0.000497717 -0.000067363 12 1 -0.000699253 -0.000236705 -0.000120210 13 1 0.001155672 0.000125080 -0.000734598 14 6 0.000439077 -0.000353951 -0.000416289 15 1 0.000419959 -0.000045006 0.000337827 16 1 0.000130870 0.000194132 0.000321293 ------------------------------------------------------------------- Cartesian Forces: Max 0.002373646 RMS 0.000680315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002944067 RMS 0.000993979 Search for a saddle point. Step number 12 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15301 -0.00064 0.00789 0.01554 0.01693 Eigenvalues --- 0.01977 0.02144 0.02412 0.02739 0.03072 Eigenvalues --- 0.03662 0.05627 0.05880 0.06171 0.08152 Eigenvalues --- 0.08867 0.09251 0.09891 0.10214 0.11209 Eigenvalues --- 0.11567 0.12149 0.13158 0.13354 0.18056 Eigenvalues --- 0.21369 0.24916 0.25196 0.27002 0.27084 Eigenvalues --- 0.27488 0.28049 0.28236 0.28373 0.28723 Eigenvalues --- 0.29610 0.45079 0.50888 0.69091 0.73054 Eigenvalues --- 0.85301 1.31954 Eigenvectors required to have negative eigenvalues: D21 D23 A19 A23 D3 1 0.34030 0.26206 -0.24320 0.24167 0.23773 D5 D26 D1 R7 A10 1 -0.22515 -0.22417 0.21846 0.21536 0.20131 RFO step: Lambda0=2.795946408D-05 Lambda=-7.42961813D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.785 Iteration 1 RMS(Cart)= 0.09140705 RMS(Int)= 0.00512461 Iteration 2 RMS(Cart)= 0.00869284 RMS(Int)= 0.00142226 Iteration 3 RMS(Cart)= 0.00003381 RMS(Int)= 0.00142209 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00142209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04917 0.00002 0.00000 -0.00178 -0.00178 2.04739 R2 2.04639 0.00031 0.00000 -0.00512 -0.00512 2.04127 R3 2.60912 -0.00009 0.00000 -0.00280 -0.00280 2.60633 R4 2.04635 0.00002 0.00000 0.00071 0.00071 2.04706 R5 2.04487 -0.00007 0.00000 0.00530 0.00509 2.04997 R6 4.44321 0.00016 0.00000 0.12256 0.12236 4.56557 R7 4.48720 0.00069 0.00000 0.12081 0.12099 4.60819 R8 2.66653 0.00037 0.00000 0.00460 0.00460 2.67113 R9 2.05823 0.00002 0.00000 0.00083 0.00083 2.05905 R10 2.60869 -0.00036 0.00000 -0.00479 -0.00479 2.60390 R11 2.06003 0.00002 0.00000 -0.00213 -0.00213 2.05790 R12 2.60440 0.00181 0.00000 0.00162 0.00162 2.60601 R13 2.04492 0.00013 0.00000 -0.00151 -0.00151 2.04341 R14 2.05214 -0.00037 0.00000 0.00552 0.00574 2.05788 R15 2.04506 0.00018 0.00000 -0.00055 -0.00055 2.04452 R16 2.05244 -0.00005 0.00000 -0.00410 -0.00410 2.04833 A1 1.98873 0.00038 0.00000 0.00472 0.00451 1.99324 A2 2.10120 0.00023 0.00000 0.00061 0.00042 2.10162 A3 2.11335 -0.00083 0.00000 0.00841 0.00821 2.12157 A4 2.11377 -0.00070 0.00000 0.01681 0.01747 2.13124 A5 2.12680 -0.00045 0.00000 -0.01817 -0.01629 2.11050 A6 1.74185 0.00196 0.00000 -0.10129 -0.09930 1.64255 A7 1.97940 0.00073 0.00000 -0.01113 -0.01385 1.96554 A8 1.25962 -0.00016 0.00000 0.05672 0.05765 1.31727 A9 2.00854 -0.00096 0.00000 0.10090 0.09758 2.10612 A10 1.11931 0.00101 0.00000 -0.07416 -0.07916 1.04016 A11 2.06583 -0.00067 0.00000 0.00076 0.00062 2.06645 A12 2.10205 0.00185 0.00000 0.00675 0.00661 2.10866 A13 2.10065 -0.00109 0.00000 -0.00266 -0.00280 2.09785 A14 2.06366 -0.00135 0.00000 0.01977 0.01948 2.08314 A15 2.11248 0.00294 0.00000 -0.02035 -0.02060 2.09189 A16 2.09427 -0.00147 0.00000 -0.00530 -0.00550 2.08877 A17 1.58534 0.00256 0.00000 -0.09033 -0.08758 1.49776 A18 1.48129 -0.00094 0.00000 0.03394 0.03376 1.51505 A19 1.97719 -0.00113 0.00000 0.09939 0.09554 2.07273 A20 2.10111 -0.00041 0.00000 0.02059 0.02058 2.12169 A21 2.13946 0.00005 0.00000 -0.03178 -0.02992 2.10954 A22 1.97804 0.00004 0.00000 0.00076 -0.00121 1.97683 A23 1.13829 0.00125 0.00000 -0.07461 -0.07932 1.05897 A24 2.11259 -0.00040 0.00000 0.00002 -0.00026 2.11233 A25 2.12645 -0.00026 0.00000 0.02196 0.02168 2.14812 A26 1.97433 0.00040 0.00000 -0.00740 -0.00770 1.96663 D1 2.74354 -0.00091 0.00000 -0.07863 -0.07818 2.66536 D2 0.00117 0.00021 0.00000 -0.03844 -0.03843 -0.03726 D3 -2.23049 0.00003 0.00000 -0.07067 -0.07106 -2.30155 D4 0.04602 -0.00043 0.00000 -0.11599 -0.11558 -0.06956 D5 -2.69635 0.00069 0.00000 -0.07580 -0.07584 -2.77218 D6 1.35518 0.00051 0.00000 -0.10803 -0.10846 1.24672 D7 -1.96622 -0.00191 0.00000 -0.02189 -0.02143 -1.98764 D8 1.54649 -0.00059 0.00000 0.00935 0.00807 1.55456 D9 0.14220 -0.00036 0.00000 -0.08842 -0.08956 0.05265 D10 1.99582 0.00107 0.00000 0.15513 0.15476 2.15059 D11 -2.19847 -0.00021 0.00000 0.20118 0.19751 -2.00095 D12 -0.31217 0.00073 0.00000 0.19197 0.19533 -0.11683 D13 1.89767 0.00182 0.00000 0.13740 0.13670 2.03437 D14 -2.28350 0.00120 0.00000 0.16549 0.16378 -2.11972 D15 -0.30738 0.00074 0.00000 0.18956 0.19259 -0.11479 D16 -0.00839 -0.00023 0.00000 0.05835 0.05854 0.05015 D17 2.96210 0.00041 0.00000 0.01889 0.01874 2.98085 D18 -2.96755 -0.00066 0.00000 0.02880 0.02895 -2.93860 D19 0.00294 -0.00002 0.00000 -0.01066 -0.01085 -0.00791 D20 2.98103 0.00060 0.00000 -0.02349 -0.02355 2.95749 D21 -0.58036 -0.00004 0.00000 0.01659 0.01662 -0.56375 D22 0.02552 0.00012 0.00000 -0.05402 -0.05405 -0.02853 D23 2.74731 -0.00052 0.00000 -0.01394 -0.01389 2.73343 D24 -1.48354 -0.00116 0.00000 -0.02983 -0.03046 -1.51399 D25 -2.95908 -0.00159 0.00000 -0.01526 -0.01497 -2.97405 D26 0.58618 -0.00065 0.00000 0.01552 0.01547 0.60165 D27 1.48399 -0.00048 0.00000 -0.06759 -0.06796 1.41602 D28 0.00844 -0.00092 0.00000 -0.05302 -0.05248 -0.04404 D29 -2.72948 0.00002 0.00000 -0.02224 -0.02204 -2.75153 D30 0.13845 -0.00035 0.00000 -0.08690 -0.08755 0.05090 D31 -1.73057 -0.00294 0.00000 -0.02386 -0.02250 -1.75307 D32 1.78898 -0.00197 0.00000 0.00009 0.00027 1.78925 Item Value Threshold Converged? Maximum Force 0.002944 0.000450 NO RMS Force 0.000994 0.000300 NO Maximum Displacement 0.348002 0.001800 NO RMS Displacement 0.093937 0.001200 NO Predicted change in Energy=-3.381268D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.853578 -0.354570 -1.955128 2 1 0 4.830151 -0.481024 -2.406941 3 1 0 3.276514 -1.265056 -1.885624 4 6 0 3.250751 0.885686 -1.930936 5 1 0 2.174080 1.002199 -1.905383 6 1 0 3.755477 1.758719 -2.330741 7 6 0 5.377461 0.386069 0.157698 8 6 0 4.653472 1.598283 0.223740 9 1 0 6.465926 0.432811 0.140463 10 1 0 5.193207 2.543983 0.208055 11 6 0 3.284692 1.590445 0.056008 12 1 0 2.722389 2.507758 -0.051783 13 1 0 2.682723 0.756464 0.413778 14 6 0 4.731543 -0.810771 -0.063759 15 1 0 5.287801 -1.712471 -0.282961 16 1 0 3.726727 -1.014665 0.287922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083430 0.000000 3 H 1.080194 1.816664 0.000000 4 C 1.379210 2.142190 2.151374 0.000000 5 H 2.159632 3.083217 2.521151 1.083259 0.000000 6 H 2.148651 2.485393 3.093664 1.084795 1.803904 7 C 2.708284 2.762023 3.363832 3.022401 3.859737 8 C 3.033304 3.357859 3.813679 2.667968 3.322028 9 H 3.440324 3.162296 4.142479 3.851382 4.788490 10 H 3.856887 4.015057 4.750367 3.331421 3.994852 11 C 2.855063 3.570091 3.453099 2.108503 2.329496 12 H 3.618733 4.349970 4.231330 2.538011 2.450139 13 H 2.866533 3.754900 3.118715 2.415996 2.386967 14 C 2.134530 2.368324 2.375432 2.925245 3.635802 15 H 2.587862 2.497438 2.610361 3.689961 4.438124 16 H 2.341600 2.960507 2.233762 2.959935 3.359917 6 7 8 9 10 6 H 0.000000 7 C 3.272206 0.000000 8 C 2.712472 1.413501 0.000000 9 H 3.900181 1.089605 2.156444 0.000000 10 H 3.021455 2.166352 1.088994 2.466056 0.000000 11 C 2.438550 2.416722 1.379042 3.386370 2.138874 12 H 2.611891 3.405122 2.152240 4.284441 2.484707 13 H 3.112507 2.732102 2.151424 3.806846 3.088701 14 C 3.562890 1.377926 2.427404 2.143895 3.397262 15 H 4.311679 2.146180 3.408843 2.483848 4.285726 16 H 3.814431 2.168856 2.773171 3.101635 3.849795 11 12 13 14 15 11 C 0.000000 12 H 1.081326 0.000000 13 H 1.088986 1.812554 0.000000 14 C 2.805987 3.879365 2.623343 0.000000 15 H 3.877706 4.944200 3.656161 1.081913 0.000000 16 H 2.652504 3.678527 2.059777 1.083931 1.802718 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.335562 -0.895994 -0.208834 2 1 0 -1.120284 -1.477631 -1.097189 3 1 0 -1.739110 -1.472308 0.610819 4 6 0 -1.527452 0.467004 -0.296197 5 1 0 -2.140667 1.008833 0.413618 6 1 0 -1.432752 0.983585 -1.245384 7 6 0 1.339595 -0.489175 -0.322127 8 6 0 1.104435 0.904243 -0.289405 9 1 0 1.986428 -0.887363 -1.103338 10 1 0 1.532320 1.536238 -1.066196 11 6 0 0.147720 1.419260 0.559837 12 1 0 -0.163468 2.453189 0.501372 13 1 0 -0.033883 0.969909 1.535026 14 6 0 0.629923 -1.344169 0.492754 15 1 0 0.681238 -2.416140 0.355709 16 1 0 0.278223 -1.065325 1.479394 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3795546 3.8964032 2.4907513 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 144.1977453526 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: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\123.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990386 -0.007602 -0.004622 -0.138046 Ang= -15.90 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(RPM6) = 0.113792437007 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 1.0054 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 -0.000034001 0.000523963 -0.003720080 2 1 0.000241650 -0.000195794 0.000309890 3 1 -0.001133288 -0.000319152 -0.000551710 4 6 -0.003306238 -0.000887056 0.000418778 5 1 -0.000226139 -0.001906197 0.000344413 6 1 0.000934573 -0.000663066 0.001385708 7 6 0.000510401 -0.000036767 0.003799222 8 6 -0.000531967 -0.000099674 -0.001309400 9 1 -0.000072671 0.000180497 -0.001032910 10 1 0.001415175 -0.000884162 0.001059927 11 6 -0.000352578 0.001693939 0.001815656 12 1 0.000285397 0.000562761 0.000590101 13 1 -0.000148010 0.000620043 -0.003596291 14 6 0.002201371 0.000005888 -0.000148235 15 1 0.000525620 -0.000026012 0.000392527 16 1 -0.000309295 0.001430789 0.000242405 ------------------------------------------------------------------- Cartesian Forces: Max 0.003799222 RMS 0.001326973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007105597 RMS 0.002141388 Search for a saddle point. Step number 13 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15266 0.00441 0.00943 0.01383 0.01722 Eigenvalues --- 0.01914 0.02186 0.02419 0.02864 0.03044 Eigenvalues --- 0.03673 0.05592 0.05871 0.06201 0.08136 Eigenvalues --- 0.08866 0.09248 0.09977 0.10302 0.11278 Eigenvalues --- 0.11563 0.12136 0.13176 0.13321 0.17999 Eigenvalues --- 0.21521 0.25024 0.25196 0.27000 0.27086 Eigenvalues --- 0.27500 0.28049 0.28260 0.28373 0.28773 Eigenvalues --- 0.29652 0.45090 0.51037 0.69096 0.73113 Eigenvalues --- 0.85267 1.32129 Eigenvectors required to have negative eigenvalues: D21 R7 D23 D3 D1 1 0.34905 0.28358 0.26053 0.22608 0.22209 A19 D26 A23 D5 R6 1 -0.21984 -0.21586 0.21507 -0.21119 0.19801 RFO step: Lambda0=3.126210681D-04 Lambda=-1.87640210D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05613482 RMS(Int)= 0.00172535 Iteration 2 RMS(Cart)= 0.00302616 RMS(Int)= 0.00044731 Iteration 3 RMS(Cart)= 0.00000424 RMS(Int)= 0.00044730 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04739 0.00011 0.00000 0.00008 0.00008 2.04747 R2 2.04127 0.00084 0.00000 0.00451 0.00451 2.04578 R3 2.60633 -0.00034 0.00000 0.00511 0.00511 2.61144 R4 2.04706 0.00003 0.00000 -0.00080 -0.00080 2.04626 R5 2.04997 0.00091 0.00000 -0.00331 -0.00359 2.04638 R6 4.56557 0.00011 0.00000 -0.11873 -0.11896 4.44661 R7 4.60819 0.00067 0.00000 -0.09932 -0.09906 4.50913 R8 2.67113 -0.00002 0.00000 -0.00511 -0.00511 2.66602 R9 2.05905 -0.00005 0.00000 0.00002 0.00002 2.05908 R10 2.60390 -0.00244 0.00000 0.00254 0.00254 2.60644 R11 2.05790 -0.00008 0.00000 0.00161 0.00161 2.05951 R12 2.60601 0.00408 0.00000 0.00185 0.00185 2.60786 R13 2.04341 0.00027 0.00000 0.00139 0.00139 2.04480 R14 2.05788 0.00082 0.00000 -0.00448 -0.00427 2.05361 R15 2.04452 0.00021 0.00000 0.00034 0.00034 2.04486 R16 2.04833 0.00010 0.00000 0.00235 0.00235 2.05069 A1 1.99324 0.00031 0.00000 -0.00031 -0.00038 1.99286 A2 2.10162 0.00081 0.00000 0.00422 0.00416 2.10578 A3 2.12157 -0.00124 0.00000 -0.01093 -0.01099 2.11057 A4 2.13124 -0.00184 0.00000 -0.02024 -0.02004 2.11120 A5 2.11050 -0.00023 0.00000 -0.00904 -0.00845 2.10205 A6 1.64255 0.00485 0.00000 0.06678 0.06762 1.71017 A7 1.96554 0.00149 0.00000 0.02944 0.02887 1.99442 A8 1.31727 -0.00075 0.00000 -0.02832 -0.02734 1.28993 A9 2.10612 -0.00383 0.00000 -0.05243 -0.05326 2.05286 A10 1.04016 0.00383 0.00000 0.04935 0.04797 1.08813 A11 2.06645 -0.00082 0.00000 -0.00090 -0.00100 2.06546 A12 2.10866 0.00151 0.00000 -0.00197 -0.00207 2.10659 A13 2.09785 -0.00066 0.00000 -0.00057 -0.00067 2.09718 A14 2.08314 -0.00486 0.00000 -0.02001 -0.02015 2.06298 A15 2.09189 0.00711 0.00000 0.01768 0.01757 2.10945 A16 2.08877 -0.00182 0.00000 0.00730 0.00721 2.09598 A17 1.49776 0.00494 0.00000 0.05360 0.05466 1.55242 A18 1.51505 -0.00092 0.00000 -0.01067 -0.01070 1.50436 A19 2.07273 -0.00403 0.00000 -0.06346 -0.06437 2.00836 A20 2.12169 -0.00263 0.00000 -0.01636 -0.01647 2.10522 A21 2.10954 0.00149 0.00000 0.01522 0.01580 2.12535 A22 1.97683 0.00065 0.00000 0.00553 0.00506 1.98190 A23 1.05897 0.00404 0.00000 0.05738 0.05625 1.11522 A24 2.11233 0.00025 0.00000 -0.00150 -0.00174 2.11059 A25 2.14812 -0.00172 0.00000 -0.02004 -0.02028 2.12784 A26 1.96663 0.00127 0.00000 0.00948 0.00922 1.97585 D1 2.66536 -0.00103 0.00000 0.03035 0.03066 2.69602 D2 -0.03726 0.00022 0.00000 0.02280 0.02267 -0.01459 D3 -2.30155 0.00130 0.00000 0.04067 0.04050 -2.26105 D4 -0.06956 -0.00078 0.00000 0.05083 0.05113 -0.01843 D5 -2.77218 0.00047 0.00000 0.04328 0.04314 -2.72904 D6 1.24672 0.00155 0.00000 0.06115 0.06097 1.30768 D7 -1.98764 -0.00352 0.00000 0.00458 0.00462 -1.98302 D8 1.55456 -0.00164 0.00000 0.00835 0.00786 1.56242 D9 0.05265 -0.00012 0.00000 0.04605 0.04642 0.09907 D10 2.15059 0.00178 0.00000 -0.08698 -0.08708 2.06351 D11 -2.00095 -0.00133 0.00000 -0.12315 -0.12405 -2.12500 D12 -0.11683 0.00031 0.00000 -0.09992 -0.09905 -0.21589 D13 2.03437 0.00396 0.00000 -0.06437 -0.06468 1.96969 D14 -2.11972 0.00087 0.00000 -0.08556 -0.08572 -2.20544 D15 -0.11479 0.00031 0.00000 -0.09759 -0.09627 -0.21106 D16 0.05015 -0.00159 0.00000 -0.04643 -0.04630 0.00385 D17 2.98085 0.00045 0.00000 -0.01891 -0.01903 2.96181 D18 -2.93860 -0.00167 0.00000 -0.02082 -0.02069 -2.95929 D19 -0.00791 0.00037 0.00000 0.00671 0.00657 -0.00133 D20 2.95749 0.00058 0.00000 0.00491 0.00487 2.96236 D21 -0.56375 0.00021 0.00000 -0.03234 -0.03230 -0.59604 D22 -0.02853 0.00051 0.00000 0.03102 0.03097 0.00245 D23 2.73343 0.00014 0.00000 -0.00624 -0.00620 2.72723 D24 -1.51399 -0.00079 0.00000 0.02904 0.02850 -1.48549 D25 -2.97405 -0.00316 0.00000 0.00577 0.00592 -2.96813 D26 0.60165 -0.00196 0.00000 -0.00765 -0.00754 0.59411 D27 1.41602 0.00090 0.00000 0.05335 0.05300 1.46902 D28 -0.04404 -0.00148 0.00000 0.03008 0.03042 -0.01363 D29 -2.75153 -0.00028 0.00000 0.01666 0.01696 -2.73457 D30 0.05090 -0.00012 0.00000 0.04419 0.04434 0.09524 D31 -1.75307 -0.00490 0.00000 0.00770 0.00839 -1.74468 D32 1.78925 -0.00300 0.00000 0.00069 0.00108 1.79033 Item Value Threshold Converged? Maximum Force 0.007106 0.000450 NO RMS Force 0.002141 0.000300 NO Maximum Displacement 0.215203 0.001800 NO RMS Displacement 0.055273 0.001200 NO Predicted change in Energy=-8.986873D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.875681 -0.362632 -1.966564 2 1 0 4.860542 -0.433379 -2.412612 3 1 0 3.330890 -1.297873 -1.943898 4 6 0 3.211103 0.847871 -1.914576 5 1 0 2.130065 0.888319 -1.867111 6 1 0 3.673281 1.744793 -2.307756 7 6 0 5.376304 0.380178 0.171487 8 6 0 4.666807 1.597903 0.235552 9 1 0 6.465217 0.416146 0.156040 10 1 0 5.237791 2.525791 0.263296 11 6 0 3.300241 1.631811 0.046326 12 1 0 2.782264 2.575499 -0.063280 13 1 0 2.657091 0.818682 0.372132 14 6 0 4.718491 -0.805628 -0.080567 15 1 0 5.268921 -1.712546 -0.293771 16 1 0 3.711802 -0.991072 0.279707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083474 0.000000 3 H 1.082583 1.818483 0.000000 4 C 1.381913 2.147158 2.149285 0.000000 5 H 2.149871 3.082201 2.495459 1.082836 0.000000 6 H 2.144439 2.482945 3.083413 1.082897 1.819129 7 C 2.715677 2.757798 3.387392 3.042777 3.866802 8 C 3.052687 3.343114 3.862667 2.702716 3.370425 9 H 3.437681 3.145576 4.143864 3.881121 4.807248 10 H 3.894947 4.007429 4.809198 3.415554 4.108273 11 C 2.891481 3.570143 3.541889 2.113680 2.362907 12 H 3.667515 4.346487 4.340591 2.568249 2.554554 13 H 2.889630 3.765322 3.209019 2.353043 2.301480 14 C 2.112714 2.365837 2.374814 2.893071 3.572274 15 H 2.561566 2.508491 2.578921 3.662970 4.369475 16 H 2.338274 2.979800 2.276760 2.906422 3.262335 6 7 8 9 10 6 H 0.000000 7 C 3.302893 0.000000 8 C 2.734426 1.410795 0.000000 9 H 3.953543 1.089617 2.153404 0.000000 10 H 3.109334 2.152039 1.089848 2.443089 0.000000 11 C 2.386131 2.427404 1.380022 3.392191 2.144849 12 H 2.553753 3.406405 2.143945 4.274933 2.477647 13 H 3.011995 2.761641 2.159814 3.835434 3.096139 14 C 3.543653 1.379269 2.424780 2.144707 3.389139 15 H 4.307596 2.146506 3.406140 2.482898 4.274902 16 H 3.765820 2.159306 2.759850 3.094648 3.833697 11 12 13 14 15 11 C 0.000000 12 H 1.082063 0.000000 13 H 1.086724 1.814293 0.000000 14 C 2.822878 3.896318 2.663209 0.000000 15 H 3.895650 4.962249 3.697593 1.082095 0.000000 16 H 2.665213 3.701636 2.096704 1.085176 1.809425 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.468477 -0.669395 -0.239983 2 1 0 -1.322753 -1.242921 -1.147589 3 1 0 -2.003226 -1.198972 0.538206 4 6 0 -1.437693 0.711914 -0.266850 5 1 0 -1.961616 1.295457 0.479819 6 1 0 -1.253774 1.238613 -1.194982 7 6 0 1.246223 -0.721439 -0.290929 8 6 0 1.264879 0.689210 -0.283044 9 1 0 1.821487 -1.242101 -1.055944 10 1 0 1.851745 1.200779 -1.045707 11 6 0 0.398470 1.404189 0.518581 12 1 0 0.302506 2.476248 0.407487 13 1 0 0.088368 1.039188 1.494070 14 6 0 0.361193 -1.418409 0.504897 15 1 0 0.226677 -2.485370 0.384767 16 1 0 0.063016 -1.057337 1.483838 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3899084 3.8796147 2.4616595 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 144.0735004898 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: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\123.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996161 0.004799 0.004864 0.087270 Ang= 10.04 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(RPM6) = 0.112909936265 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 1.0054 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 0.000755590 -0.000630253 0.000717782 2 1 -0.000085025 0.000060916 -0.000225382 3 1 -0.000114011 -0.000011945 -0.000072318 4 6 -0.000851402 0.000269680 0.000968389 5 1 0.000031635 -0.000029013 0.000068262 6 1 -0.000127455 0.000368100 -0.000108443 7 6 0.000102657 0.001224907 0.000597220 8 6 0.001138337 -0.000309300 0.000336208 9 1 0.000034187 0.000012063 -0.000128878 10 1 -0.000069743 0.000082162 0.000118612 11 6 -0.000043265 -0.000366220 -0.000569817 12 1 -0.000456729 -0.000200538 -0.000007506 13 1 0.000410742 0.000465759 -0.000912824 14 6 -0.000630923 -0.001158222 -0.000866144 15 1 0.000140439 -0.000108613 0.000276828 16 1 -0.000235035 0.000330517 -0.000191989 ------------------------------------------------------------------- Cartesian Forces: Max 0.001224907 RMS 0.000491856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001302710 RMS 0.000391580 Search for a saddle point. Step number 14 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17479 0.00446 0.00911 0.01394 0.01774 Eigenvalues --- 0.02003 0.02259 0.02434 0.02906 0.03092 Eigenvalues --- 0.03690 0.05646 0.05834 0.06242 0.08135 Eigenvalues --- 0.08871 0.09299 0.10030 0.10490 0.11340 Eigenvalues --- 0.11562 0.12280 0.13144 0.13474 0.18027 Eigenvalues --- 0.21724 0.24924 0.25335 0.26997 0.27089 Eigenvalues --- 0.27530 0.28044 0.28272 0.28366 0.28750 Eigenvalues --- 0.29793 0.45115 0.51099 0.69116 0.73129 Eigenvalues --- 0.85311 1.32557 Eigenvectors required to have negative eigenvalues: D21 R7 D23 R6 A19 1 0.33567 0.30634 0.24738 0.21976 -0.21215 D3 D5 A23 D26 D1 1 0.21093 -0.20845 0.20716 -0.20679 0.20416 RFO step: Lambda0=1.503858130D-05 Lambda=-1.05616422D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02191885 RMS(Int)= 0.00027383 Iteration 2 RMS(Cart)= 0.00040892 RMS(Int)= 0.00004991 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00004991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04747 0.00001 0.00000 0.00060 0.00060 2.04807 R2 2.04578 0.00007 0.00000 0.00052 0.00052 2.04631 R3 2.61144 0.00076 0.00000 -0.00074 -0.00074 2.61070 R4 2.04626 -0.00003 0.00000 -0.00065 -0.00065 2.04561 R5 2.04638 0.00046 0.00000 -0.00072 -0.00071 2.04567 R6 4.44661 -0.00119 0.00000 -0.02222 -0.02220 4.42441 R7 4.50913 -0.00021 0.00000 -0.02986 -0.02988 4.47925 R8 2.66602 -0.00054 0.00000 0.00098 0.00098 2.66699 R9 2.05908 0.00004 0.00000 0.00038 0.00038 2.05946 R10 2.60644 0.00129 0.00000 0.00106 0.00106 2.60750 R11 2.05951 0.00004 0.00000 0.00001 0.00001 2.05952 R12 2.60786 0.00049 0.00000 -0.00098 -0.00098 2.60688 R13 2.04480 0.00004 0.00000 -0.00069 -0.00069 2.04411 R14 2.05361 -0.00043 0.00000 -0.00346 -0.00347 2.05014 R15 2.04486 0.00011 0.00000 0.00013 0.00013 2.04499 R16 2.05069 0.00010 0.00000 0.00053 0.00053 2.05122 A1 1.99286 0.00011 0.00000 0.00189 0.00189 1.99474 A2 2.10578 -0.00012 0.00000 -0.00353 -0.00354 2.10224 A3 2.11057 -0.00008 0.00000 0.00028 0.00028 2.11085 A4 2.11120 0.00008 0.00000 0.00093 0.00091 2.11211 A5 2.10205 -0.00002 0.00000 0.00529 0.00528 2.10733 A6 1.71017 -0.00027 0.00000 0.01318 0.01322 1.72339 A7 1.99442 0.00001 0.00000 -0.00056 -0.00063 1.99378 A8 1.28993 -0.00004 0.00000 -0.00559 -0.00559 1.28434 A9 2.05286 0.00020 0.00000 -0.02350 -0.02353 2.02933 A10 1.08813 -0.00032 0.00000 0.01890 0.01875 1.10688 A11 2.06546 0.00036 0.00000 -0.00158 -0.00159 2.06387 A12 2.10659 -0.00062 0.00000 0.00286 0.00286 2.10945 A13 2.09718 0.00022 0.00000 -0.00188 -0.00188 2.09530 A14 2.06298 0.00068 0.00000 0.00037 0.00035 2.06333 A15 2.10945 -0.00130 0.00000 0.00025 0.00023 2.10969 A16 2.09598 0.00062 0.00000 0.00105 0.00103 2.09702 A17 1.55242 0.00038 0.00000 0.01806 0.01812 1.57054 A18 1.50436 0.00007 0.00000 -0.01528 -0.01538 1.48898 A19 2.00836 -0.00001 0.00000 -0.01645 -0.01656 1.99180 A20 2.10522 0.00075 0.00000 0.00946 0.00947 2.11469 A21 2.12535 -0.00064 0.00000 -0.00379 -0.00373 2.12162 A22 1.98190 -0.00020 0.00000 0.00008 -0.00010 1.98180 A23 1.11522 0.00011 0.00000 0.01552 0.01539 1.13061 A24 2.11059 0.00001 0.00000 -0.00087 -0.00087 2.10972 A25 2.12784 -0.00025 0.00000 -0.00171 -0.00171 2.12614 A26 1.97585 0.00022 0.00000 0.00237 0.00236 1.97822 D1 2.69602 -0.00002 0.00000 0.01876 0.01877 2.71479 D2 -0.01459 -0.00020 0.00000 0.00354 0.00352 -0.01107 D3 -2.26105 -0.00022 0.00000 0.01994 0.01995 -2.24110 D4 -0.01843 0.00019 0.00000 0.02207 0.02208 0.00365 D5 -2.72904 0.00000 0.00000 0.00685 0.00683 -2.72221 D6 1.30768 -0.00002 0.00000 0.02324 0.02325 1.33094 D7 -1.98302 0.00028 0.00000 0.01212 0.01214 -1.97088 D8 1.56242 0.00010 0.00000 -0.00237 -0.00238 1.56005 D9 0.09907 0.00006 0.00000 0.01391 0.01385 0.11292 D10 2.06351 -0.00024 0.00000 -0.02748 -0.02746 2.03605 D11 -2.12500 -0.00008 0.00000 -0.02981 -0.02986 -2.15486 D12 -0.21589 -0.00012 0.00000 -0.03011 -0.02995 -0.24584 D13 1.96969 -0.00061 0.00000 -0.02954 -0.02956 1.94013 D14 -2.20544 0.00010 0.00000 -0.02070 -0.02086 -2.22630 D15 -0.21106 -0.00009 0.00000 -0.03026 -0.03019 -0.24125 D16 0.00385 0.00023 0.00000 -0.00445 -0.00445 -0.00060 D17 2.96181 0.00028 0.00000 0.00590 0.00590 2.96772 D18 -2.95929 0.00043 0.00000 -0.00045 -0.00045 -2.95974 D19 -0.00133 0.00048 0.00000 0.00991 0.00991 0.00858 D20 2.96236 0.00020 0.00000 0.01477 0.01477 2.97713 D21 -0.59604 0.00020 0.00000 0.01471 0.01471 -0.58133 D22 0.00245 0.00039 0.00000 0.01881 0.01881 0.02126 D23 2.72723 0.00039 0.00000 0.01875 0.01875 2.74598 D24 -1.48549 0.00026 0.00000 -0.00579 -0.00575 -1.49123 D25 -2.96813 0.00001 0.00000 0.00192 0.00191 -2.96622 D26 0.59411 0.00031 0.00000 -0.01447 -0.01451 0.57960 D27 1.46902 0.00032 0.00000 0.00469 0.00474 1.47376 D28 -0.01363 0.00007 0.00000 0.01240 0.01239 -0.00123 D29 -2.73457 0.00037 0.00000 -0.00399 -0.00403 -2.73859 D30 0.09524 0.00007 0.00000 0.01416 0.01418 0.10942 D31 -1.74468 -0.00002 0.00000 0.00501 0.00501 -1.73967 D32 1.79033 0.00004 0.00000 -0.01250 -0.01249 1.77785 Item Value Threshold Converged? Maximum Force 0.001303 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.077937 0.001800 NO RMS Displacement 0.021921 0.001200 NO Predicted change in Energy=-4.598141D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.888601 -0.355828 -1.970167 2 1 0 4.875975 -0.397179 -2.415130 3 1 0 3.365621 -1.303941 -1.957577 4 6 0 3.196122 0.838219 -1.912445 5 1 0 2.115552 0.853865 -1.849947 6 1 0 3.632038 1.750000 -2.300376 7 6 0 5.373908 0.372897 0.173896 8 6 0 4.675420 1.597907 0.231025 9 1 0 6.463303 0.400363 0.160917 10 1 0 5.254725 2.520578 0.260365 11 6 0 3.309210 1.643169 0.045425 12 1 0 2.791219 2.585456 -0.072274 13 1 0 2.665190 0.831838 0.367849 14 6 0 4.709445 -0.809652 -0.079071 15 1 0 5.255990 -1.723325 -0.272897 16 1 0 3.694175 -0.980503 0.264811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083794 0.000000 3 H 1.082859 1.820094 0.000000 4 C 1.381523 2.144949 2.149329 0.000000 5 H 2.149771 3.082934 2.496074 1.082489 0.000000 6 H 2.146945 2.484134 3.084647 1.082524 1.818151 7 C 2.708170 2.746636 3.374637 3.051573 3.865767 8 C 3.046542 3.320050 3.863454 2.712917 3.381859 9 H 3.426724 3.129169 4.121687 3.894229 4.811671 10 H 3.887837 3.976811 4.807798 3.433552 4.133492 11 C 2.897291 3.559790 3.563798 2.119903 2.374922 12 H 3.668433 4.327966 4.360243 2.569633 2.571975 13 H 2.893719 3.760722 3.234156 2.341297 2.284996 14 C 2.110921 2.378033 2.361984 2.892557 3.554092 15 H 2.573038 2.547987 2.566617 3.673238 4.357906 16 H 2.328766 2.986470 2.269707 2.880321 3.213901 6 7 8 9 10 6 H 0.000000 7 C 3.324537 0.000000 8 C 2.742220 1.411311 0.000000 9 H 3.986921 1.089818 2.153033 0.000000 10 H 3.127986 2.152723 1.089851 2.442512 0.000000 11 C 2.370319 2.427565 1.379502 3.392080 2.145011 12 H 2.523767 3.409736 2.148827 4.279394 2.486708 13 H 2.982824 2.754161 2.155599 3.828140 3.093394 14 C 3.556236 1.379828 2.427686 2.144236 3.391604 15 H 4.337266 2.146549 3.409044 2.481098 4.277274 16 H 3.746958 2.159042 2.759019 3.096071 3.833132 11 12 13 14 15 11 C 0.000000 12 H 1.081699 0.000000 13 H 1.084885 1.812392 0.000000 14 C 2.827098 3.899537 2.659550 0.000000 15 H 3.901866 4.967991 3.694815 1.082164 0.000000 16 H 2.660823 3.693916 2.086626 1.085458 1.811127 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455547 -0.683474 -0.256485 2 1 0 -1.292824 -1.229671 -1.178330 3 1 0 -1.985950 -1.242087 0.504573 4 6 0 -1.453118 0.698038 -0.251482 5 1 0 -1.978194 1.253955 0.514700 6 1 0 -1.279008 1.254381 -1.163637 7 6 0 1.252318 -0.713220 -0.284161 8 6 0 1.259548 0.698067 -0.288413 9 1 0 1.833485 -1.234347 -1.044670 10 1 0 1.846639 1.208118 -1.051922 11 6 0 0.391402 1.412874 0.510586 12 1 0 0.278256 2.482631 0.397046 13 1 0 0.080993 1.044948 1.482827 14 6 0 0.369748 -1.414141 0.511895 15 1 0 0.257344 -2.485306 0.406787 16 1 0 0.053158 -1.041492 1.480979 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3862763 3.8781886 2.4583034 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 144.0631913369 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: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\123.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000071 0.000342 -0.004569 Ang= -0.53 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(RPM6) = 0.112886043631 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 1.0054 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 -0.000307328 0.000119339 -0.000951156 2 1 -0.000061474 -0.000240105 0.000176869 3 1 -0.000040656 0.000028892 -0.000216037 4 6 -0.000063822 -0.000440262 0.000278458 5 1 -0.000016918 -0.000075902 0.000105895 6 1 0.000065624 0.000158404 -0.000625450 7 6 0.000101415 -0.000298540 -0.000071245 8 6 -0.000166529 0.000554163 0.000739747 9 1 0.000011753 -0.000000082 0.000107422 10 1 -0.000063793 0.000037334 -0.000178931 11 6 0.000853026 -0.000401735 -0.000023249 12 1 0.000091547 0.000014935 0.000307417 13 1 -0.000453265 -0.000142030 -0.000238567 14 6 0.000207049 0.000605112 0.000702422 15 1 -0.000146282 0.000092212 -0.000291920 16 1 -0.000010349 -0.000011735 0.000178327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951156 RMS 0.000330059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001244634 RMS 0.000452326 Search for a saddle point. Step number 15 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17355 0.00281 0.00814 0.01339 0.01787 Eigenvalues --- 0.02088 0.02418 0.02439 0.03052 0.03183 Eigenvalues --- 0.03727 0.05704 0.05979 0.06400 0.08171 Eigenvalues --- 0.08877 0.09347 0.10059 0.10555 0.11339 Eigenvalues --- 0.11576 0.12257 0.13162 0.13522 0.18007 Eigenvalues --- 0.21806 0.24940 0.25320 0.26992 0.27090 Eigenvalues --- 0.27514 0.28044 0.28277 0.28367 0.28762 Eigenvalues --- 0.29778 0.45161 0.50520 0.69132 0.73137 Eigenvalues --- 0.85424 1.32830 Eigenvectors required to have negative eigenvalues: D21 R7 D23 D3 A19 1 0.34607 0.27438 0.26065 0.22321 -0.22156 A23 D26 D1 D5 A15 1 0.21786 -0.21631 0.21445 -0.20781 0.19775 RFO step: Lambda0=8.247293609D-06 Lambda=-7.07222173D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00979139 RMS(Int)= 0.00007909 Iteration 2 RMS(Cart)= 0.00018122 RMS(Int)= 0.00003083 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04807 -0.00012 0.00000 -0.00121 -0.00121 2.04687 R2 2.04631 -0.00001 0.00000 0.00063 0.00063 2.04694 R3 2.61070 -0.00008 0.00000 0.00094 0.00094 2.61164 R4 2.04561 0.00002 0.00000 0.00033 0.00033 2.04594 R5 2.04567 0.00035 0.00000 0.00026 0.00023 2.04591 R6 4.42441 0.00044 0.00000 -0.03001 -0.03004 4.39437 R7 4.47925 0.00067 0.00000 -0.00951 -0.00948 4.46978 R8 2.66699 -0.00028 0.00000 -0.00229 -0.00229 2.66470 R9 2.05946 0.00001 0.00000 -0.00060 -0.00060 2.05885 R10 2.60750 -0.00072 0.00000 0.00082 0.00082 2.60832 R11 2.05952 -0.00001 0.00000 0.00047 0.00047 2.05999 R12 2.60688 0.00006 0.00000 0.00035 0.00035 2.60724 R13 2.04411 -0.00006 0.00000 0.00051 0.00051 2.04463 R14 2.05014 0.00051 0.00000 0.00106 0.00108 2.05121 R15 2.04499 -0.00010 0.00000 -0.00027 -0.00027 2.04472 R16 2.05122 0.00007 0.00000 0.00083 0.00083 2.05205 A1 1.99474 -0.00017 0.00000 -0.00407 -0.00407 1.99068 A2 2.10224 0.00039 0.00000 0.00633 0.00633 2.10857 A3 2.11085 -0.00023 0.00000 -0.00327 -0.00327 2.10758 A4 2.11211 -0.00036 0.00000 -0.00441 -0.00440 2.10771 A5 2.10733 0.00020 0.00000 0.00055 0.00056 2.10789 A6 1.72339 0.00096 0.00000 0.00958 0.00962 1.73301 A7 1.99378 -0.00001 0.00000 0.00283 0.00280 1.99658 A8 1.28434 -0.00018 0.00000 -0.00625 -0.00624 1.27810 A9 2.02933 -0.00063 0.00000 -0.00348 -0.00354 2.02578 A10 1.10688 0.00068 0.00000 0.00391 0.00387 1.11075 A11 2.06387 0.00027 0.00000 0.00378 0.00378 2.06765 A12 2.10945 -0.00065 0.00000 -0.00611 -0.00611 2.10334 A13 2.09530 0.00040 0.00000 0.00241 0.00241 2.09771 A14 2.06333 0.00006 0.00000 0.00599 0.00594 2.06928 A15 2.10969 0.00022 0.00000 0.00160 0.00156 2.11124 A16 2.09702 -0.00027 0.00000 -0.01007 -0.01010 2.08691 A17 1.57054 0.00108 0.00000 0.00980 0.00988 1.58042 A18 1.48898 -0.00022 0.00000 0.00377 0.00378 1.49276 A19 1.99180 -0.00083 0.00000 -0.01678 -0.01681 1.97500 A20 2.11469 -0.00078 0.00000 -0.00886 -0.00888 2.10582 A21 2.12162 0.00067 0.00000 0.01113 0.01115 2.13277 A22 1.98180 -0.00003 0.00000 -0.00242 -0.00241 1.97939 A23 1.13061 0.00077 0.00000 0.01274 0.01272 1.14333 A24 2.10972 0.00021 0.00000 0.00197 0.00197 2.11170 A25 2.12614 -0.00015 0.00000 -0.00190 -0.00190 2.12424 A26 1.97822 -0.00002 0.00000 -0.00074 -0.00074 1.97748 D1 2.71479 -0.00020 0.00000 0.00783 0.00784 2.72263 D2 -0.01107 0.00027 0.00000 0.01012 0.01012 -0.00095 D3 -2.24110 0.00014 0.00000 0.00606 0.00605 -2.23505 D4 0.00365 -0.00016 0.00000 0.01152 0.01153 0.01518 D5 -2.72221 0.00031 0.00000 0.01381 0.01381 -2.70840 D6 1.33094 0.00018 0.00000 0.00976 0.00975 1.34069 D7 -1.97088 -0.00098 0.00000 -0.00243 -0.00241 -1.97329 D8 1.56005 -0.00046 0.00000 0.00131 0.00132 1.56137 D9 0.11292 0.00001 0.00000 0.00882 0.00886 0.12177 D10 2.03605 0.00062 0.00000 -0.01181 -0.01180 2.02425 D11 -2.15486 0.00001 0.00000 -0.01887 -0.01890 -2.17376 D12 -0.24584 0.00001 0.00000 -0.01783 -0.01784 -0.26368 D13 1.94013 0.00113 0.00000 -0.00312 -0.00313 1.93700 D14 -2.22630 0.00025 0.00000 -0.01315 -0.01310 -2.23941 D15 -0.24125 0.00003 0.00000 -0.01591 -0.01582 -0.25707 D16 -0.00060 -0.00025 0.00000 0.00031 0.00035 -0.00025 D17 2.96772 -0.00019 0.00000 -0.01693 -0.01697 2.95075 D18 -2.95974 -0.00043 0.00000 -0.00044 -0.00039 -2.96013 D19 0.00858 -0.00037 0.00000 -0.01767 -0.01771 -0.00914 D20 2.97713 -0.00019 0.00000 -0.00168 -0.00168 2.97545 D21 -0.58133 -0.00005 0.00000 -0.00376 -0.00376 -0.58509 D22 0.02126 -0.00035 0.00000 -0.00255 -0.00255 0.01870 D23 2.74598 -0.00021 0.00000 -0.00463 -0.00463 2.74135 D24 -1.49123 -0.00025 0.00000 0.01579 0.01569 -1.47554 D25 -2.96622 -0.00069 0.00000 0.00491 0.00491 -2.96131 D26 0.57960 -0.00028 0.00000 0.00589 0.00590 0.58550 D27 1.47376 -0.00016 0.00000 -0.00017 -0.00020 1.47355 D28 -0.00123 -0.00060 0.00000 -0.01105 -0.01099 -0.01222 D29 -2.73859 -0.00019 0.00000 -0.01006 -0.01000 -2.74859 D30 0.10942 -0.00001 0.00000 0.00742 0.00740 0.11682 D31 -1.73967 -0.00124 0.00000 0.00004 0.00011 -1.73956 D32 1.77785 -0.00068 0.00000 0.00265 0.00271 1.78056 Item Value Threshold Converged? Maximum Force 0.001245 0.000450 NO RMS Force 0.000452 0.000300 NO Maximum Displacement 0.029194 0.001800 NO RMS Displacement 0.009743 0.001200 NO Predicted change in Energy=-3.148799D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.889432 -0.360908 -1.971442 2 1 0 4.879242 -0.405224 -2.409091 3 1 0 3.363565 -1.307886 -1.972028 4 6 0 3.195618 0.832724 -1.909460 5 1 0 2.114842 0.842393 -1.846280 6 1 0 3.629115 1.746154 -2.296564 7 6 0 5.378224 0.375509 0.173728 8 6 0 4.677236 1.597167 0.241201 9 1 0 6.467214 0.402055 0.153661 10 1 0 5.248707 2.524984 0.271155 11 6 0 3.312347 1.644195 0.045215 12 1 0 2.803572 2.592405 -0.067513 13 1 0 2.655739 0.836288 0.352400 14 6 0 4.707882 -0.804002 -0.080284 15 1 0 5.248095 -1.718905 -0.284965 16 1 0 3.695662 -0.973086 0.274671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083155 0.000000 3 H 1.083192 1.817443 0.000000 4 C 1.382019 2.148659 2.148100 0.000000 5 H 2.147736 3.084674 2.489744 1.082665 0.000000 6 H 2.147832 2.490765 3.082694 1.082647 1.820045 7 C 2.713036 2.743991 3.390713 3.051636 3.866274 8 C 3.057855 3.327826 3.881165 2.721195 3.390151 9 H 3.426826 3.121067 4.132202 3.891694 4.810074 10 H 3.899390 3.988276 4.824575 3.440058 4.139536 11 C 2.901787 3.560744 3.575846 2.119638 2.377953 12 H 3.677784 4.333264 4.376418 2.577391 2.588610 13 H 2.890591 3.756481 3.240596 2.325402 2.264244 14 C 2.107764 2.368909 2.374822 2.883002 3.543052 15 H 2.556232 2.524623 2.562532 3.655469 4.337652 16 H 2.336093 2.987626 2.295655 2.877745 3.208331 6 7 8 9 10 6 H 0.000000 7 C 3.322709 0.000000 8 C 2.749728 1.410101 0.000000 9 H 3.983091 1.089499 2.154061 0.000000 10 H 3.134140 2.155576 1.090101 2.450590 0.000000 11 C 2.365305 2.427741 1.379690 3.392324 2.139235 12 H 2.523158 3.406121 2.143926 4.274205 2.469399 13 H 2.965186 2.766977 2.162811 3.841276 3.095445 14 C 3.546679 1.380263 2.422788 2.145823 3.390892 15 H 4.321373 2.147999 3.405739 2.485381 4.280170 16 H 3.742986 2.158682 2.751509 3.096314 3.827329 11 12 13 14 15 11 C 0.000000 12 H 1.081971 0.000000 13 H 1.085455 1.811665 0.000000 14 C 2.820804 3.893859 2.662528 0.000000 15 H 3.894429 4.960884 3.695342 1.082022 0.000000 16 H 2.655134 3.691292 2.088376 1.085896 1.810935 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.489342 -0.618361 -0.257081 2 1 0 -1.344766 -1.178104 -1.173055 3 1 0 -2.058868 -1.146488 0.497920 4 6 0 -1.418666 0.761841 -0.252248 5 1 0 -1.919711 1.339309 0.514334 6 1 0 -1.216533 1.309342 -1.164120 7 6 0 1.219199 -0.772158 -0.283802 8 6 0 1.299433 0.635658 -0.282604 9 1 0 1.770310 -1.323081 -1.045228 10 1 0 1.909740 1.123538 -1.042748 11 6 0 0.457593 1.393995 0.504653 12 1 0 0.406225 2.467783 0.382166 13 1 0 0.110552 1.053536 1.475148 14 6 0 0.299818 -1.422377 0.514370 15 1 0 0.124529 -2.485017 0.410254 16 1 0 0.010314 -1.032407 1.485598 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4008011 3.8681691 2.4556780 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 144.0605845199 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: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\123.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999719 0.001303 0.000858 0.023671 Ang= 2.72 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(RPM6) = 0.112905811123 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 1.0054 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 -0.000107432 0.000059637 0.000452140 2 1 -0.000009686 0.000241120 -0.000411391 3 1 0.000136016 0.000011385 0.000405730 4 6 0.000234952 0.000049007 -0.000004000 5 1 -0.000002027 0.000211286 -0.000054570 6 1 -0.000011872 0.000082558 -0.000567627 7 6 -0.000262780 -0.000336056 0.000157208 8 6 -0.000304655 0.001078429 -0.000792301 9 1 -0.000020757 0.000019124 0.000222498 10 1 0.000608017 -0.000316325 0.000390098 11 6 -0.000386540 -0.000607884 -0.000027710 12 1 -0.000355097 -0.000098779 0.000029246 13 1 0.000408705 0.000125934 0.000464691 14 6 -0.000119472 -0.000563074 -0.000297259 15 1 0.000119777 -0.000012630 0.000152082 16 1 0.000072848 0.000056267 -0.000118837 ------------------------------------------------------------------- Cartesian Forces: Max 0.001078429 RMS 0.000334238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001160521 RMS 0.000357418 Search for a saddle point. Step number 16 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17290 -0.00072 0.00795 0.01057 0.01889 Eigenvalues --- 0.02109 0.02422 0.02681 0.03056 0.03513 Eigenvalues --- 0.03742 0.05729 0.06080 0.06860 0.08185 Eigenvalues --- 0.08901 0.09413 0.10111 0.10771 0.11339 Eigenvalues --- 0.11711 0.12572 0.13210 0.13577 0.18055 Eigenvalues --- 0.22002 0.25021 0.25331 0.26985 0.27099 Eigenvalues --- 0.27487 0.28043 0.28285 0.28368 0.28781 Eigenvalues --- 0.29813 0.45164 0.50350 0.69144 0.73159 Eigenvalues --- 0.85578 1.32860 Eigenvectors required to have negative eigenvalues: D21 R7 D23 R6 D3 1 -0.34715 -0.28517 -0.26042 -0.22590 -0.21893 D26 D1 D5 A23 A19 1 0.21299 -0.21135 0.21003 -0.20525 0.20511 RFO step: Lambda0=2.182588549D-06 Lambda=-7.24051951D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.651 Iteration 1 RMS(Cart)= 0.08564134 RMS(Int)= 0.00409693 Iteration 2 RMS(Cart)= 0.00656686 RMS(Int)= 0.00086004 Iteration 3 RMS(Cart)= 0.00002189 RMS(Int)= 0.00085996 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04687 0.00015 0.00000 -0.00250 -0.00250 2.04436 R2 2.04694 -0.00008 0.00000 -0.00021 -0.00021 2.04672 R3 2.61164 -0.00028 0.00000 0.00202 0.00202 2.61366 R4 2.04594 0.00000 0.00000 0.00076 0.00076 2.04670 R5 2.04591 -0.00012 0.00000 0.00769 0.00692 2.05283 R6 4.39437 -0.00011 0.00000 0.18967 0.18887 4.58324 R7 4.46978 0.00035 0.00000 0.11237 0.11321 4.58299 R8 2.66470 0.00061 0.00000 -0.00702 -0.00702 2.65768 R9 2.05885 -0.00002 0.00000 -0.00096 -0.00096 2.05789 R10 2.60832 0.00046 0.00000 0.00071 0.00071 2.60903 R11 2.05999 0.00006 0.00000 0.00071 0.00071 2.06070 R12 2.60724 0.00005 0.00000 0.00616 0.00616 2.61340 R13 2.04463 0.00008 0.00000 -0.00023 -0.00023 2.04440 R14 2.05121 -0.00054 0.00000 0.00705 0.00775 2.05896 R15 2.04472 0.00004 0.00000 0.00036 0.00036 2.04508 R16 2.05205 -0.00012 0.00000 -0.00129 -0.00129 2.05076 A1 1.99068 0.00016 0.00000 -0.00001 -0.00002 1.99066 A2 2.10857 -0.00050 0.00000 0.00974 0.00973 2.11830 A3 2.10758 0.00033 0.00000 -0.00727 -0.00728 2.10031 A4 2.10771 0.00035 0.00000 0.00527 0.00543 2.11314 A5 2.10789 -0.00027 0.00000 -0.00129 0.00001 2.10790 A6 1.73301 -0.00046 0.00000 -0.06495 -0.06320 1.66981 A7 1.99658 -0.00001 0.00000 -0.01235 -0.01372 1.98286 A8 1.27810 -0.00008 0.00000 0.03370 0.03372 1.31182 A9 2.02578 0.00055 0.00000 0.06133 0.05893 2.08471 A10 1.11075 -0.00059 0.00000 -0.05207 -0.05519 1.05556 A11 2.06765 -0.00035 0.00000 0.00791 0.00789 2.07554 A12 2.10334 0.00070 0.00000 -0.01037 -0.01039 2.09295 A13 2.09771 -0.00033 0.00000 0.00444 0.00442 2.10213 A14 2.06928 -0.00036 0.00000 0.01381 0.01366 2.08294 A15 2.11124 -0.00074 0.00000 0.00237 0.00226 2.11350 A16 2.08691 0.00116 0.00000 -0.02072 -0.02080 2.06611 A17 1.58042 0.00018 0.00000 -0.08540 -0.08394 1.49648 A18 1.49276 -0.00009 0.00000 0.01051 0.01032 1.50309 A19 1.97500 0.00043 0.00000 0.10796 0.10667 2.08167 A20 2.10582 0.00079 0.00000 0.00926 0.00885 2.11466 A21 2.13277 -0.00090 0.00000 -0.01358 -0.01256 2.12020 A22 1.97939 0.00001 0.00000 -0.00477 -0.00560 1.97380 A23 1.14333 -0.00038 0.00000 -0.08532 -0.08772 1.05560 A24 2.11170 -0.00017 0.00000 -0.00195 -0.00195 2.10974 A25 2.12424 0.00006 0.00000 0.00719 0.00719 2.13142 A26 1.97748 0.00007 0.00000 -0.00504 -0.00504 1.97244 D1 2.72263 -0.00003 0.00000 -0.06491 -0.06480 2.65783 D2 -0.00095 -0.00022 0.00000 -0.03857 -0.03893 -0.03988 D3 -2.23505 -0.00038 0.00000 -0.06276 -0.06251 -2.29755 D4 0.01518 -0.00004 0.00000 -0.07154 -0.07143 -0.05625 D5 -2.70840 -0.00024 0.00000 -0.04520 -0.04556 -2.75396 D6 1.34069 -0.00039 0.00000 -0.06939 -0.06914 1.27155 D7 -1.97329 0.00038 0.00000 -0.03149 -0.03092 -2.00421 D8 1.56137 0.00011 0.00000 -0.01052 -0.01091 1.55046 D9 0.12177 -0.00002 0.00000 -0.06905 -0.06784 0.05393 D10 2.02425 -0.00038 0.00000 0.12934 0.12927 2.15352 D11 -2.17376 0.00010 0.00000 0.15192 0.15038 -2.02338 D12 -0.26368 -0.00002 0.00000 0.14295 0.14340 -0.12028 D13 1.93700 -0.00080 0.00000 0.10715 0.10634 2.04334 D14 -2.23941 -0.00002 0.00000 0.12335 0.12322 -2.11619 D15 -0.25707 0.00000 0.00000 0.13364 0.13699 -0.12008 D16 -0.00025 0.00005 0.00000 0.02595 0.02610 0.02586 D17 2.95075 0.00054 0.00000 -0.00350 -0.00365 2.94710 D18 -2.96013 -0.00002 0.00000 0.01311 0.01325 -2.94688 D19 -0.00914 0.00047 0.00000 -0.01634 -0.01650 -0.02563 D20 2.97545 0.00018 0.00000 -0.02119 -0.02119 2.95426 D21 -0.58509 0.00011 0.00000 -0.02181 -0.02181 -0.60690 D22 0.01870 0.00011 0.00000 -0.03457 -0.03457 -0.01587 D23 2.74135 0.00004 0.00000 -0.03520 -0.03519 2.70615 D24 -1.47554 -0.00026 0.00000 0.00171 0.00113 -1.47441 D25 -2.96131 -0.00023 0.00000 0.04059 0.04074 -2.92057 D26 0.58550 0.00008 0.00000 0.06857 0.06868 0.65418 D27 1.47355 0.00008 0.00000 -0.02428 -0.02465 1.44891 D28 -0.01222 0.00010 0.00000 0.01459 0.01496 0.00274 D29 -2.74859 0.00041 0.00000 0.04258 0.04290 -2.70570 D30 0.11682 -0.00002 0.00000 -0.06275 -0.06314 0.05368 D31 -1.73956 -0.00002 0.00000 -0.02420 -0.02341 -1.76297 D32 1.78056 0.00009 0.00000 -0.00126 -0.00081 1.77975 Item Value Threshold Converged? Maximum Force 0.001161 0.000450 NO RMS Force 0.000357 0.000300 NO Maximum Displacement 0.301856 0.001800 NO RMS Displacement 0.086788 0.001200 NO Predicted change in Energy=-1.405834D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.838783 -0.382963 -1.962941 2 1 0 4.813447 -0.540070 -2.405328 3 1 0 3.220843 -1.271817 -1.929042 4 6 0 3.259619 0.872424 -1.924118 5 1 0 2.183169 0.991307 -1.911685 6 1 0 3.788850 1.740744 -2.306223 7 6 0 5.390067 0.400572 0.163771 8 6 0 4.649191 1.592877 0.249965 9 1 0 6.477225 0.456994 0.135396 10 1 0 5.174210 2.548570 0.262076 11 6 0 3.279285 1.597811 0.060541 12 1 0 2.736291 2.523589 -0.075459 13 1 0 2.651980 0.783669 0.422197 14 6 0 4.744902 -0.794643 -0.083990 15 1 0 5.305147 -1.688893 -0.324033 16 1 0 3.753481 -1.006310 0.303276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081831 0.000000 3 H 1.083080 1.816229 0.000000 4 C 1.383088 2.154317 2.144597 0.000000 5 H 2.152278 3.083368 2.489739 1.083066 0.000000 6 H 2.151852 2.502346 3.088757 1.086310 1.815359 7 C 2.746509 2.795991 3.447069 3.020055 3.865317 8 C 3.075330 3.409842 3.872302 2.678918 3.334048 9 H 3.474179 3.196494 4.225484 3.842807 4.786955 10 H 3.915092 4.096937 4.817883 3.354783 4.012060 11 C 2.886344 3.606203 3.492366 2.113160 2.336448 12 H 3.636773 4.373657 4.251549 2.533330 2.454701 13 H 2.908335 3.797252 3.174422 2.425345 2.389540 14 C 2.126262 2.336261 2.440219 2.893311 3.618364 15 H 2.557673 2.427622 2.663518 3.647574 4.410312 16 H 2.351930 2.945750 2.310290 2.955473 3.370816 6 7 8 9 10 6 H 0.000000 7 C 3.234320 0.000000 8 C 2.701138 1.406385 0.000000 9 H 3.851866 1.088990 2.155241 0.000000 10 H 3.027864 2.161053 1.090477 2.467506 0.000000 11 C 2.425213 2.428876 1.382949 3.396157 2.129624 12 H 2.587863 3.406899 2.152048 4.279002 2.461301 13 H 3.106886 2.776809 2.161789 3.849866 3.082556 14 C 3.504361 1.380639 2.412662 2.148411 3.388383 15 H 4.241537 2.147331 3.395551 2.487905 4.279808 16 H 3.789068 2.162682 2.749711 3.096486 3.828490 11 12 13 14 15 11 C 0.000000 12 H 1.081852 0.000000 13 H 1.089556 1.811654 0.000000 14 C 2.809405 3.878821 2.669759 0.000000 15 H 3.880005 4.940224 3.702663 1.082210 0.000000 16 H 2.658049 3.693007 2.105106 1.085215 1.807513 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508548 -0.633644 -0.192797 2 1 0 -1.408780 -1.284229 -1.051369 3 1 0 -2.066337 -1.067921 0.627774 4 6 0 -1.399079 0.739802 -0.313610 5 1 0 -1.907950 1.403809 0.374269 6 1 0 -1.172716 1.197113 -1.272617 7 6 0 1.233154 -0.740766 -0.314890 8 6 0 1.278426 0.664192 -0.270597 9 1 0 1.787338 -1.261192 -1.094593 10 1 0 1.845341 1.204766 -1.029231 11 6 0 0.422129 1.381025 0.545157 12 1 0 0.310978 2.451672 0.436701 13 1 0 0.145081 1.020802 1.535418 14 6 0 0.343285 -1.426682 0.487492 15 1 0 0.170864 -2.485743 0.346642 16 1 0 0.079987 -1.082631 1.482477 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3980900 3.8608982 2.4679409 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 144.0221477253 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: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\123.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.000716 -0.002805 -0.007930 Ang= -0.97 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(RPM6) = 0.113939990212 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 1.0054 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 0.000696595 0.001519209 0.002210338 2 1 0.000178790 0.000736213 -0.000959343 3 1 0.000899671 -0.000081902 0.001446125 4 6 -0.001845366 0.000057944 0.001953795 5 1 -0.000207921 -0.000624411 -0.000029545 6 1 -0.000172532 -0.001375840 0.001276091 7 6 -0.000984985 -0.001308081 0.001708375 8 6 -0.002001675 0.005014725 -0.002093286 9 1 -0.000130749 0.000171998 -0.000417738 10 1 0.002219936 -0.000914506 0.000820325 11 6 -0.000310875 -0.001846073 -0.001260266 12 1 0.000313319 0.000518121 0.001620215 13 1 0.001385768 0.000589264 -0.004100029 14 6 -0.000094205 -0.003246570 -0.001852000 15 1 0.000262353 -0.000158157 0.000652029 16 1 -0.000208125 0.000948066 -0.000975087 ------------------------------------------------------------------- Cartesian Forces: Max 0.005014725 RMS 0.001531880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005573509 RMS 0.001780569 Search for a saddle point. Step number 17 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18171 0.00356 0.00995 0.01054 0.01789 Eigenvalues --- 0.02041 0.02455 0.02759 0.03032 0.03657 Eigenvalues --- 0.04065 0.05690 0.05906 0.07103 0.08227 Eigenvalues --- 0.09030 0.09446 0.09903 0.10545 0.11331 Eigenvalues --- 0.11768 0.12576 0.13079 0.13693 0.17859 Eigenvalues --- 0.21876 0.24992 0.25457 0.26990 0.27099 Eigenvalues --- 0.27544 0.28025 0.28287 0.28369 0.28777 Eigenvalues --- 0.30230 0.45092 0.50315 0.69134 0.73272 Eigenvalues --- 0.85664 1.33237 Eigenvectors required to have negative eigenvalues: D21 D23 D26 R7 D5 1 -0.36009 -0.26984 0.25408 -0.24537 0.22718 A19 A23 D3 D1 A15 1 0.22449 -0.21568 -0.21489 -0.20501 -0.19191 RFO step: Lambda0=6.016664623D-05 Lambda=-1.98251897D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06571538 RMS(Int)= 0.00231806 Iteration 2 RMS(Cart)= 0.00363289 RMS(Int)= 0.00040347 Iteration 3 RMS(Cart)= 0.00000731 RMS(Int)= 0.00040345 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04436 0.00045 0.00000 0.00307 0.00307 2.04743 R2 2.04672 -0.00040 0.00000 -0.00092 -0.00092 2.04580 R3 2.61366 -0.00131 0.00000 -0.00229 -0.00229 2.61137 R4 2.04670 0.00014 0.00000 -0.00073 -0.00073 2.04597 R5 2.05283 -0.00086 0.00000 -0.00468 -0.00508 2.04774 R6 4.58324 -0.00440 0.00000 -0.14488 -0.14530 4.43794 R7 4.58299 -0.00142 0.00000 -0.07728 -0.07682 4.50617 R8 2.65768 0.00249 0.00000 0.00898 0.00898 2.66666 R9 2.05789 -0.00011 0.00000 0.00128 0.00128 2.05917 R10 2.60903 0.00254 0.00000 -0.00197 -0.00197 2.60706 R11 2.06070 0.00028 0.00000 -0.00147 -0.00147 2.05923 R12 2.61340 -0.00123 0.00000 -0.00532 -0.00532 2.60807 R13 2.04440 0.00008 0.00000 -0.00007 -0.00007 2.04433 R14 2.05896 -0.00132 0.00000 -0.00686 -0.00654 2.05243 R15 2.04508 0.00012 0.00000 -0.00043 -0.00043 2.04465 R16 2.05076 -0.00034 0.00000 0.00018 0.00018 2.05094 A1 1.99066 0.00021 0.00000 0.00342 0.00342 1.99408 A2 2.11830 -0.00172 0.00000 -0.01371 -0.01370 2.10460 A3 2.10031 0.00165 0.00000 0.01006 0.01006 2.11037 A4 2.11314 0.00186 0.00000 0.00030 0.00035 2.11349 A5 2.10790 -0.00256 0.00000 -0.00700 -0.00641 2.10149 A6 1.66981 -0.00185 0.00000 0.03759 0.03844 1.70824 A7 1.98286 0.00123 0.00000 0.01208 0.01150 1.99437 A8 1.31182 -0.00011 0.00000 -0.02173 -0.02187 1.28995 A9 2.08471 0.00210 0.00000 -0.03184 -0.03292 2.05179 A10 1.05556 -0.00185 0.00000 0.03522 0.03394 1.08950 A11 2.07554 -0.00061 0.00000 -0.01050 -0.01051 2.06503 A12 2.09295 0.00129 0.00000 0.01443 0.01441 2.10737 A13 2.10213 -0.00077 0.00000 -0.00541 -0.00543 2.09671 A14 2.08294 0.00007 0.00000 -0.01901 -0.01925 2.06369 A15 2.11350 -0.00557 0.00000 -0.00646 -0.00663 2.10687 A16 2.06611 0.00555 0.00000 0.03200 0.03189 2.09800 A17 1.49648 -0.00034 0.00000 0.06003 0.06042 1.55690 A18 1.50309 0.00135 0.00000 0.00074 0.00085 1.50394 A19 2.08167 0.00031 0.00000 -0.07651 -0.07678 2.00489 A20 2.11466 0.00221 0.00000 -0.00438 -0.00469 2.10997 A21 2.12020 -0.00325 0.00000 0.00043 0.00077 2.12098 A22 1.97380 0.00088 0.00000 0.00802 0.00795 1.98175 A23 1.05560 -0.00056 0.00000 0.06441 0.06346 1.11906 A24 2.10974 0.00005 0.00000 0.00072 0.00072 2.11046 A25 2.13142 -0.00045 0.00000 -0.00461 -0.00461 2.12681 A26 1.97244 0.00048 0.00000 0.00481 0.00481 1.97724 D1 2.65783 0.00061 0.00000 0.03922 0.03923 2.69706 D2 -0.03988 -0.00110 0.00000 0.02198 0.02177 -0.01811 D3 -2.29755 -0.00071 0.00000 0.03623 0.03642 -2.26113 D4 -0.05625 0.00015 0.00000 0.03899 0.03900 -0.01725 D5 -2.75396 -0.00156 0.00000 0.02175 0.02154 -2.73242 D6 1.27155 -0.00117 0.00000 0.03600 0.03619 1.30774 D7 -2.00421 0.00329 0.00000 0.02351 0.02383 -1.98038 D8 1.55046 0.00146 0.00000 0.00986 0.00979 1.56025 D9 0.05393 0.00010 0.00000 0.04243 0.04338 0.09731 D10 2.15352 -0.00375 0.00000 -0.08884 -0.08882 2.06470 D11 -2.02338 -0.00136 0.00000 -0.09699 -0.09757 -2.12095 D12 -0.12028 -0.00018 0.00000 -0.09135 -0.09147 -0.21175 D13 2.04334 -0.00403 0.00000 -0.07236 -0.07292 1.97042 D14 -2.11619 -0.00193 0.00000 -0.08442 -0.08412 -2.20031 D15 -0.12008 -0.00007 0.00000 -0.08841 -0.08668 -0.20676 D16 0.02586 0.00039 0.00000 -0.02434 -0.02406 0.00180 D17 2.94710 0.00136 0.00000 0.01405 0.01378 2.96088 D18 -2.94688 0.00111 0.00000 -0.01390 -0.01363 -2.96050 D19 -0.02563 0.00208 0.00000 0.02449 0.02421 -0.00142 D20 2.95426 0.00032 0.00000 0.01230 0.01230 2.96656 D21 -0.60690 0.00066 0.00000 0.01605 0.01605 -0.59085 D22 -0.01587 0.00103 0.00000 0.02336 0.02336 0.00750 D23 2.70615 0.00137 0.00000 0.02711 0.02712 2.73327 D24 -1.47441 0.00107 0.00000 -0.01094 -0.01135 -1.48576 D25 -2.92057 0.00003 0.00000 -0.04962 -0.04970 -2.97027 D26 0.65418 0.00026 0.00000 -0.06277 -0.06286 0.59132 D27 1.44891 0.00138 0.00000 0.02087 0.02084 1.46974 D28 0.00274 0.00034 0.00000 -0.01781 -0.01751 -0.01477 D29 -2.70570 0.00056 0.00000 -0.03096 -0.03067 -2.73637 D30 0.05368 0.00002 0.00000 0.04006 0.03978 0.09346 D31 -1.76297 0.00264 0.00000 0.01584 0.01601 -1.74696 D32 1.77975 0.00243 0.00000 0.00635 0.00650 1.78625 Item Value Threshold Converged? Maximum Force 0.005574 0.000450 NO RMS Force 0.001781 0.000300 NO Maximum Displacement 0.225403 0.001800 NO RMS Displacement 0.065743 0.001200 NO Predicted change in Energy=-1.075136D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.875411 -0.362258 -1.968136 2 1 0 4.859068 -0.430218 -2.417213 3 1 0 3.332522 -1.298545 -1.942730 4 6 0 3.208369 0.846836 -1.915843 5 1 0 2.127683 0.887447 -1.864277 6 1 0 3.669572 1.745112 -2.309063 7 6 0 5.376772 0.380220 0.173596 8 6 0 4.669023 1.599423 0.236382 9 1 0 6.465790 0.414880 0.159078 10 1 0 5.240783 2.526595 0.266083 11 6 0 3.302700 1.632056 0.044391 12 1 0 2.779519 2.572582 -0.065213 13 1 0 2.664066 0.815515 0.368450 14 6 0 4.718162 -0.805341 -0.079329 15 1 0 5.268259 -1.713485 -0.287537 16 1 0 3.708792 -0.986956 0.275767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083453 0.000000 3 H 1.082592 1.819195 0.000000 4 C 1.381878 2.146403 2.149139 0.000000 5 H 2.151070 3.082604 2.497269 1.082678 0.000000 6 H 2.144670 2.481664 3.084097 1.083619 1.819574 7 C 2.718892 2.763534 3.387631 3.047205 3.868693 8 C 3.055800 3.346211 3.864321 2.707760 3.373142 9 H 3.440791 3.151669 4.143764 3.886215 4.810037 10 H 3.898904 4.011050 4.811653 3.422440 4.112984 11 C 2.890597 3.568578 3.540898 2.113761 2.361805 12 H 3.665431 4.344334 4.337800 2.566504 2.549745 13 H 2.883425 3.758963 3.202754 2.348455 2.297379 14 C 2.115218 2.371977 2.373923 2.895160 3.572416 15 H 2.567149 2.519868 2.580487 3.667393 4.371976 16 H 2.335189 2.980811 2.271650 2.901098 3.254701 6 7 8 9 10 6 H 0.000000 7 C 3.307727 0.000000 8 C 2.738506 1.411137 0.000000 9 H 3.959807 1.089666 2.153483 0.000000 10 H 3.116215 2.152666 1.089697 2.443651 0.000000 11 C 2.384560 2.426018 1.380132 3.391136 2.146046 12 H 2.551816 3.407229 2.146677 4.277216 2.483887 13 H 3.007370 2.754310 2.156804 3.828504 3.094793 14 C 3.546276 1.379599 2.425898 2.144756 3.390316 15 H 4.313266 2.146630 3.407189 2.482636 4.276158 16 H 3.761261 2.159112 2.759158 3.095124 3.833032 11 12 13 14 15 11 C 0.000000 12 H 1.081814 0.000000 13 H 1.086097 1.813472 0.000000 14 C 2.821302 3.894728 2.654617 0.000000 15 H 3.894386 4.961212 3.688899 1.081980 0.000000 16 H 2.660389 3.694608 2.085412 1.085313 1.810274 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.463299 -0.682809 -0.241952 2 1 0 -1.314036 -1.251062 -1.152271 3 1 0 -1.990337 -1.220051 0.536257 4 6 0 -1.447196 0.698785 -0.264907 5 1 0 -1.973466 1.276621 0.484317 6 1 0 -1.268149 1.229855 -1.192343 7 6 0 1.255039 -0.709317 -0.290017 8 6 0 1.260501 0.701793 -0.283224 9 1 0 1.836001 -1.224788 -1.054311 10 1 0 1.844521 1.218827 -1.044168 11 6 0 0.384544 1.406267 0.517513 12 1 0 0.274709 2.477344 0.412376 13 1 0 0.077657 1.032009 1.489808 14 6 0 0.375358 -1.414990 0.504639 15 1 0 0.254589 -2.483763 0.387078 16 1 0 0.068831 -1.053365 1.480945 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3941010 3.8717258 2.4588852 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 144.0564005749 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: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\123.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 -0.000956 0.001701 -0.015983 Ang= -1.85 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(RPM6) = 0.112890298710 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 1.0054 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 0.000228800 -0.000145173 0.000233692 2 1 -0.000016437 -0.000058414 0.000062081 3 1 -0.000039230 -0.000029738 -0.000113908 4 6 -0.000170257 0.000226508 0.000714040 5 1 0.000032432 -0.000152195 0.000003385 6 1 -0.000302490 0.000082489 -0.000072924 7 6 -0.000007924 0.000530834 0.000207323 8 6 0.000532189 -0.000240030 0.000001866 9 1 0.000018614 -0.000001862 -0.000047118 10 1 -0.000131621 0.000077834 0.000071945 11 6 0.000414564 -0.000183962 -0.000043669 12 1 -0.000175507 -0.000067050 0.000026971 13 1 -0.000099545 0.000227812 -0.000711633 14 6 -0.000199098 -0.000402890 -0.000313330 15 1 0.000044340 -0.000060677 0.000090869 16 1 -0.000128831 0.000196514 -0.000109590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714040 RMS 0.000239744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000687145 RMS 0.000190114 Search for a saddle point. Step number 18 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18656 0.00530 0.01106 0.01272 0.01821 Eigenvalues --- 0.02183 0.02559 0.03073 0.03255 0.03689 Eigenvalues --- 0.04001 0.05427 0.05825 0.07144 0.08239 Eigenvalues --- 0.08984 0.09385 0.09861 0.10491 0.11352 Eigenvalues --- 0.11787 0.12392 0.13036 0.13402 0.17140 Eigenvalues --- 0.21788 0.24467 0.25428 0.26951 0.27097 Eigenvalues --- 0.27442 0.27974 0.28265 0.28341 0.28747 Eigenvalues --- 0.30168 0.44467 0.47931 0.69070 0.73265 Eigenvalues --- 0.85143 1.32561 Eigenvectors required to have negative eigenvalues: D21 R7 D23 D26 A19 1 -0.35040 -0.30208 -0.25684 0.23837 0.21658 D3 D5 A23 D1 R6 1 -0.21237 0.21092 -0.20879 -0.20228 -0.20128 RFO step: Lambda0=2.185291745D-06 Lambda=-5.48926578D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01099837 RMS(Int)= 0.00008018 Iteration 2 RMS(Cart)= 0.00011306 RMS(Int)= 0.00002688 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04743 -0.00004 0.00000 -0.00022 -0.00022 2.04721 R2 2.04580 0.00004 0.00000 0.00044 0.00044 2.04625 R3 2.61137 0.00028 0.00000 0.00003 0.00003 2.61140 R4 2.04597 -0.00004 0.00000 0.00009 0.00009 2.04606 R5 2.04774 0.00014 0.00000 -0.00096 -0.00099 2.04675 R6 4.43794 -0.00069 0.00000 -0.03468 -0.03471 4.40323 R7 4.50617 -0.00017 0.00000 -0.01739 -0.01736 4.48881 R8 2.66666 -0.00036 0.00000 -0.00019 -0.00019 2.66647 R9 2.05917 0.00002 0.00000 0.00007 0.00007 2.05924 R10 2.60706 0.00043 0.00000 0.00028 0.00028 2.60734 R11 2.05923 0.00000 0.00000 0.00003 0.00003 2.05926 R12 2.60807 0.00011 0.00000 -0.00062 -0.00062 2.60745 R13 2.04433 0.00002 0.00000 0.00002 0.00002 2.04436 R14 2.05243 -0.00004 0.00000 -0.00097 -0.00095 2.05148 R15 2.04465 0.00006 0.00000 -0.00002 -0.00002 2.04463 R16 2.05094 0.00005 0.00000 0.00051 0.00051 2.05145 A1 1.99408 -0.00004 0.00000 -0.00072 -0.00072 1.99336 A2 2.10460 0.00010 0.00000 0.00140 0.00140 2.10600 A3 2.11037 -0.00007 0.00000 -0.00062 -0.00062 2.10975 A4 2.11349 -0.00008 0.00000 -0.00357 -0.00356 2.10992 A5 2.10149 0.00010 0.00000 0.00407 0.00410 2.10559 A6 1.70824 -0.00019 0.00000 0.00717 0.00723 1.71547 A7 1.99437 -0.00001 0.00000 -0.00027 -0.00029 1.99408 A8 1.28995 0.00002 0.00000 -0.00290 -0.00291 1.28704 A9 2.05179 0.00012 0.00000 -0.00771 -0.00779 2.04400 A10 1.08950 -0.00012 0.00000 0.00740 0.00732 1.09682 A11 2.06503 0.00025 0.00000 0.00025 0.00025 2.06528 A12 2.10737 -0.00045 0.00000 -0.00019 -0.00019 2.10718 A13 2.09671 0.00017 0.00000 -0.00010 -0.00010 2.09660 A14 2.06369 0.00041 0.00000 0.00155 0.00155 2.06524 A15 2.10687 -0.00060 0.00000 0.00048 0.00048 2.10736 A16 2.09800 0.00019 0.00000 -0.00211 -0.00211 2.09589 A17 1.55690 0.00010 0.00000 0.01366 0.01370 1.57060 A18 1.50394 0.00011 0.00000 -0.00391 -0.00397 1.49997 A19 2.00489 -0.00012 0.00000 -0.01856 -0.01859 1.98630 A20 2.10997 0.00024 0.00000 0.00216 0.00215 2.11212 A21 2.12098 -0.00009 0.00000 0.00337 0.00339 2.12437 A22 1.98175 -0.00016 0.00000 -0.00235 -0.00240 1.97935 A23 1.11906 0.00010 0.00000 0.01484 0.01479 1.13385 A24 2.11046 0.00007 0.00000 0.00046 0.00046 2.11092 A25 2.12681 -0.00017 0.00000 -0.00166 -0.00166 2.12515 A26 1.97724 0.00011 0.00000 0.00125 0.00125 1.97849 D1 2.69706 0.00007 0.00000 0.01097 0.01098 2.70804 D2 -0.01811 0.00004 0.00000 0.01038 0.01038 -0.00773 D3 -2.26113 -0.00002 0.00000 0.01183 0.01182 -2.24931 D4 -0.01725 0.00010 0.00000 0.01100 0.01100 -0.00624 D5 -2.73242 0.00007 0.00000 0.01041 0.01040 -2.72202 D6 1.30774 0.00001 0.00000 0.01185 0.01185 1.31959 D7 -1.98038 0.00017 0.00000 0.00421 0.00424 -1.97614 D8 1.56025 0.00016 0.00000 0.00452 0.00453 1.56477 D9 0.09731 0.00009 0.00000 0.01118 0.01122 0.10853 D10 2.06470 -0.00012 0.00000 -0.01699 -0.01698 2.04772 D11 -2.12095 -0.00016 0.00000 -0.02249 -0.02251 -2.14346 D12 -0.21175 -0.00017 0.00000 -0.02317 -0.02316 -0.23490 D13 1.97042 -0.00022 0.00000 -0.01574 -0.01575 1.95467 D14 -2.20031 0.00000 0.00000 -0.01453 -0.01455 -2.21486 D15 -0.20676 -0.00014 0.00000 -0.02151 -0.02140 -0.22816 D16 0.00180 0.00013 0.00000 -0.00080 -0.00080 0.00100 D17 2.96088 0.00013 0.00000 -0.00152 -0.00152 2.95936 D18 -2.96050 0.00022 0.00000 -0.00053 -0.00053 -2.96103 D19 -0.00142 0.00023 0.00000 -0.00125 -0.00125 -0.00267 D20 2.96656 0.00006 0.00000 0.00591 0.00591 2.97247 D21 -0.59085 0.00012 0.00000 0.00635 0.00635 -0.58450 D22 0.00750 0.00015 0.00000 0.00615 0.00615 0.01365 D23 2.73327 0.00022 0.00000 0.00659 0.00659 2.73986 D24 -1.48576 0.00021 0.00000 0.00105 0.00103 -1.48473 D25 -2.97027 0.00004 0.00000 -0.00247 -0.00246 -2.97273 D26 0.59132 0.00010 0.00000 -0.01097 -0.01096 0.58036 D27 1.46974 0.00024 0.00000 0.00070 0.00068 1.47043 D28 -0.01477 0.00007 0.00000 -0.00281 -0.00281 -0.01758 D29 -2.73637 0.00013 0.00000 -0.01132 -0.01131 -2.74768 D30 0.09346 0.00007 0.00000 0.00999 0.00997 0.10343 D31 -1.74696 0.00009 0.00000 0.00366 0.00369 -1.74327 D32 1.78625 0.00006 0.00000 -0.00516 -0.00511 1.78114 Item Value Threshold Converged? Maximum Force 0.000687 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.043206 0.001800 NO RMS Displacement 0.010994 0.001200 NO Predicted change in Energy=-2.650867D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.880357 -0.359176 -1.968780 2 1 0 4.866893 -0.415883 -2.412796 3 1 0 3.346371 -1.301021 -1.951463 4 6 0 3.200562 0.842660 -1.913093 5 1 0 2.119592 0.867755 -1.856780 6 1 0 3.646709 1.747939 -2.306179 7 6 0 5.377728 0.377198 0.174790 8 6 0 4.674316 1.598832 0.236808 9 1 0 6.466911 0.407725 0.160847 10 1 0 5.247927 2.524852 0.267361 11 6 0 3.308807 1.637132 0.042427 12 1 0 2.787327 2.578799 -0.065607 13 1 0 2.664787 0.820804 0.354455 14 6 0 4.714813 -0.806058 -0.078486 15 1 0 5.261286 -1.717696 -0.280835 16 1 0 3.702106 -0.979999 0.271735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083337 0.000000 3 H 1.082826 1.818869 0.000000 4 C 1.381894 2.147160 2.148977 0.000000 5 H 2.148999 3.082944 2.493500 1.082727 0.000000 6 H 2.146710 2.486432 3.084183 1.083095 1.819003 7 C 2.716480 2.754185 3.385821 3.052206 3.870836 8 C 3.054305 3.334151 3.867959 2.714004 3.382927 9 H 3.437108 3.140386 4.137564 3.893512 4.814731 10 H 3.897203 3.997042 4.814187 3.431596 4.128489 11 C 2.890825 3.559582 3.551022 2.113519 2.369211 12 H 3.667216 4.336129 4.349941 2.568686 2.565510 13 H 2.875306 3.746511 3.206861 2.330087 2.277938 14 C 2.114056 2.371575 2.371848 2.894307 3.563587 15 H 2.569377 2.528936 2.575172 3.669642 4.363301 16 H 2.331759 2.980212 2.274249 2.889136 3.232510 6 7 8 9 10 6 H 0.000000 7 C 3.321230 0.000000 8 C 2.746815 1.411036 0.000000 9 H 3.979439 1.089701 2.153579 0.000000 10 H 3.128994 2.153563 1.089714 2.445300 0.000000 11 C 2.375375 2.425981 1.379805 3.391030 2.144487 12 H 2.539494 3.408080 2.147677 4.278339 2.483612 13 H 2.983744 2.754835 2.158095 3.829396 3.095800 14 C 3.553360 1.379747 2.425808 2.144854 3.390985 15 H 4.326604 2.147029 3.407615 2.483149 4.277839 16 H 3.753712 2.158493 2.756226 3.095517 3.830609 11 12 13 14 15 11 C 0.000000 12 H 1.081826 0.000000 13 H 1.085595 1.811633 0.000000 14 C 2.821463 3.895205 2.652683 0.000000 15 H 3.895066 4.962525 3.686378 1.081971 0.000000 16 H 2.656434 3.689941 2.079847 1.085581 1.811235 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.454034 -0.695518 -0.250280 2 1 0 -1.289068 -1.253081 -1.164353 3 1 0 -1.980817 -1.247804 0.517830 4 6 0 -1.456750 0.686350 -0.258381 5 1 0 -1.990376 1.245612 0.499752 6 1 0 -1.286865 1.233314 -1.177654 7 6 0 1.262201 -0.700187 -0.286364 8 6 0 1.257033 0.710835 -0.282899 9 1 0 1.848906 -1.213323 -1.047886 10 1 0 1.839208 1.231952 -1.042495 11 6 0 0.373024 1.410984 0.512200 12 1 0 0.256021 2.481305 0.406976 13 1 0 0.055142 1.035450 1.479900 14 6 0 0.385426 -1.410448 0.507673 15 1 0 0.276527 -2.481167 0.396491 16 1 0 0.069924 -1.044345 1.479740 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3978141 3.8705617 2.4569930 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 144.0649775483 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: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\123.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000010 0.000745 -0.004376 Ang= -0.51 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(RPM6) = 0.112865712616 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 1.0054 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 0.000145724 -0.000062993 -0.000085508 2 1 -0.000028175 0.000022726 -0.000115924 3 1 0.000011691 0.000018838 -0.000024079 4 6 0.000050603 -0.000111838 0.000159543 5 1 -0.000027124 0.000042614 0.000049023 6 1 -0.000042264 0.000071821 -0.000273087 7 6 0.000048804 0.000091060 0.000058097 8 6 0.000097839 0.000183762 -0.000223929 9 1 0.000001021 0.000001929 0.000051594 10 1 0.000031495 -0.000004146 0.000202875 11 6 -0.000007497 -0.000341398 -0.000075358 12 1 0.000031601 0.000010316 0.000001969 13 1 -0.000107181 0.000103140 0.000231429 14 6 -0.000174212 -0.000040120 0.000063595 15 1 -0.000033068 0.000013673 -0.000045884 16 1 0.000000743 0.000000615 0.000025644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341398 RMS 0.000108669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000481779 RMS 0.000121920 Search for a saddle point. Step number 19 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18224 0.00449 0.01084 0.01515 0.01795 Eigenvalues --- 0.02016 0.02483 0.02789 0.03042 0.03651 Eigenvalues --- 0.03762 0.05409 0.05861 0.07071 0.08287 Eigenvalues --- 0.08945 0.09418 0.09770 0.10467 0.11293 Eigenvalues --- 0.11738 0.12461 0.13043 0.13448 0.16811 Eigenvalues --- 0.21817 0.24338 0.25404 0.26917 0.27096 Eigenvalues --- 0.27369 0.27955 0.28261 0.28341 0.28750 Eigenvalues --- 0.30101 0.43599 0.46899 0.69010 0.73257 Eigenvalues --- 0.84641 1.31768 Eigenvectors required to have negative eigenvalues: D21 R7 D23 D26 R6 1 0.35292 0.29267 0.25897 -0.23347 0.22270 D3 D5 D1 A19 A15 1 0.21728 -0.21180 0.20456 -0.20354 0.20107 RFO step: Lambda0=3.140391154D-07 Lambda=-7.21378962D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00444557 RMS(Int)= 0.00001034 Iteration 2 RMS(Cart)= 0.00001597 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04721 0.00002 0.00000 0.00014 0.00014 2.04735 R2 2.04625 -0.00002 0.00000 0.00000 0.00000 2.04625 R3 2.61140 0.00009 0.00000 -0.00007 -0.00007 2.61133 R4 2.04606 0.00003 0.00000 -0.00007 -0.00007 2.04599 R5 2.04675 0.00006 0.00000 0.00010 0.00010 2.04685 R6 4.40323 0.00015 0.00000 0.00374 0.00374 4.40697 R7 4.48881 0.00015 0.00000 0.00254 0.00254 4.49135 R8 2.66647 -0.00014 0.00000 0.00026 0.00026 2.66673 R9 2.05924 0.00000 0.00000 -0.00006 -0.00006 2.05917 R10 2.60734 0.00011 0.00000 0.00006 0.00006 2.60741 R11 2.05926 0.00002 0.00000 -0.00002 -0.00002 2.05924 R12 2.60745 -0.00002 0.00000 -0.00023 -0.00023 2.60722 R13 2.04436 -0.00001 0.00000 -0.00003 -0.00003 2.04433 R14 2.05148 0.00000 0.00000 -0.00013 -0.00013 2.05135 R15 2.04463 -0.00002 0.00000 -0.00002 -0.00002 2.04461 R16 2.05145 0.00001 0.00000 0.00003 0.00003 2.05148 A1 1.99336 0.00002 0.00000 -0.00004 -0.00004 1.99332 A2 2.10600 -0.00008 0.00000 -0.00074 -0.00074 2.10526 A3 2.10975 0.00002 0.00000 0.00015 0.00014 2.10989 A4 2.10992 0.00012 0.00000 0.00122 0.00122 2.11114 A5 2.10559 -0.00022 0.00000 -0.00085 -0.00085 2.10473 A6 1.71547 0.00031 0.00000 0.00437 0.00437 1.71984 A7 1.99408 0.00005 0.00000 0.00001 0.00001 1.99408 A8 1.28704 -0.00012 0.00000 -0.00377 -0.00377 1.28327 A9 2.04400 -0.00003 0.00000 -0.00183 -0.00183 2.04217 A10 1.09682 0.00001 0.00000 0.00094 0.00093 1.09775 A11 2.06528 0.00015 0.00000 -0.00018 -0.00018 2.06510 A12 2.10718 -0.00033 0.00000 -0.00024 -0.00024 2.10694 A13 2.09660 0.00018 0.00000 0.00026 0.00026 2.09686 A14 2.06524 0.00021 0.00000 -0.00063 -0.00063 2.06461 A15 2.10736 -0.00048 0.00000 -0.00001 -0.00001 2.10735 A16 2.09589 0.00029 0.00000 0.00116 0.00116 2.09705 A17 1.57060 0.00021 0.00000 0.00253 0.00253 1.57313 A18 1.49997 -0.00009 0.00000 -0.00139 -0.00138 1.49858 A19 1.98630 0.00000 0.00000 -0.00087 -0.00087 1.98543 A20 2.11212 0.00004 0.00000 -0.00137 -0.00137 2.11075 A21 2.12437 -0.00015 0.00000 0.00029 0.00029 2.12466 A22 1.97935 0.00006 0.00000 0.00076 0.00076 1.98010 A23 1.13385 0.00001 0.00000 0.00042 0.00042 1.13427 A24 2.11092 0.00005 0.00000 0.00020 0.00020 2.11112 A25 2.12515 -0.00003 0.00000 0.00034 0.00034 2.12550 A26 1.97849 -0.00001 0.00000 -0.00052 -0.00052 1.97797 D1 2.70804 -0.00012 0.00000 0.00405 0.00405 2.71210 D2 -0.00773 0.00000 0.00000 0.00301 0.00301 -0.00472 D3 -2.24931 -0.00009 0.00000 0.00220 0.00220 -2.24711 D4 -0.00624 -0.00003 0.00000 0.00581 0.00581 -0.00044 D5 -2.72202 0.00008 0.00000 0.00477 0.00477 -2.71725 D6 1.31959 0.00000 0.00000 0.00395 0.00395 1.32354 D7 -1.97614 -0.00022 0.00000 -0.00083 -0.00084 -1.97697 D8 1.56477 -0.00013 0.00000 -0.00211 -0.00211 1.56266 D9 0.10853 0.00001 0.00000 0.00310 0.00309 0.11162 D10 2.04772 -0.00008 0.00000 -0.00577 -0.00577 2.04195 D11 -2.14346 -0.00004 0.00000 -0.00561 -0.00562 -2.14907 D12 -0.23490 -0.00003 0.00000 -0.00702 -0.00702 -0.24192 D13 1.95467 -0.00009 0.00000 -0.00552 -0.00552 1.94915 D14 -2.21486 -0.00006 0.00000 -0.00705 -0.00705 -2.22191 D15 -0.22816 -0.00003 0.00000 -0.00694 -0.00694 -0.23510 D16 0.00100 -0.00008 0.00000 -0.00253 -0.00253 -0.00153 D17 2.95936 0.00005 0.00000 0.00079 0.00079 2.96015 D18 -2.96103 -0.00012 0.00000 -0.00158 -0.00158 -2.96261 D19 -0.00267 0.00002 0.00000 0.00174 0.00174 -0.00093 D20 2.97247 -0.00003 0.00000 0.00059 0.00059 2.97306 D21 -0.58450 0.00000 0.00000 0.00052 0.00052 -0.58398 D22 0.01365 -0.00006 0.00000 0.00161 0.00161 0.01526 D23 2.73986 -0.00003 0.00000 0.00153 0.00153 2.74139 D24 -1.48473 -0.00011 0.00000 -0.00008 -0.00008 -1.48480 D25 -2.97273 -0.00013 0.00000 -0.00005 -0.00005 -2.97278 D26 0.58036 -0.00001 0.00000 0.00074 0.00073 0.58109 D27 1.47043 0.00001 0.00000 0.00312 0.00312 1.47355 D28 -0.01758 -0.00001 0.00000 0.00314 0.00314 -0.01443 D29 -2.74768 0.00012 0.00000 0.00393 0.00393 -2.74375 D30 0.10343 0.00001 0.00000 0.00305 0.00305 0.10648 D31 -1.74327 -0.00017 0.00000 0.00016 0.00016 -1.74312 D32 1.78114 -0.00006 0.00000 0.00135 0.00134 1.78248 Item Value Threshold Converged? Maximum Force 0.000482 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.015336 0.001800 NO RMS Displacement 0.004446 0.001200 NO Predicted change in Energy=-3.449098D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.884025 -0.358670 -1.970535 2 1 0 4.870404 -0.409537 -2.415785 3 1 0 3.354487 -1.303061 -1.955315 4 6 0 3.198722 0.839898 -1.912895 5 1 0 2.117971 0.861163 -1.851696 6 1 0 3.639889 1.746696 -2.308241 7 6 0 5.376844 0.376309 0.175172 8 6 0 4.675117 1.599117 0.236189 9 1 0 6.466029 0.405466 0.161015 10 1 0 5.250665 2.523873 0.268183 11 6 0 3.309617 1.639044 0.042954 12 1 0 2.790629 2.582000 -0.065675 13 1 0 2.664453 0.824518 0.357095 14 6 0 4.712059 -0.805953 -0.078022 15 1 0 5.256921 -1.718817 -0.279135 16 1 0 3.698661 -0.978183 0.271097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083410 0.000000 3 H 1.082829 1.818907 0.000000 4 C 1.381857 2.146743 2.149032 0.000000 5 H 2.149665 3.083628 2.494709 1.082691 0.000000 6 H 2.146208 2.484969 3.083347 1.083147 1.819021 7 C 2.715282 2.754468 3.383665 3.052729 3.868272 8 C 3.054240 3.332535 3.869030 2.715643 3.382726 9 H 3.434261 3.138494 4.132749 3.894243 4.812927 10 H 3.897257 3.994143 4.815067 3.435600 4.131860 11 C 2.893949 3.560637 3.556835 2.115721 2.369560 12 H 3.670360 4.335640 4.356877 2.571708 2.569751 13 H 2.881866 3.752063 3.217139 2.332067 2.275685 14 C 2.113600 2.376416 2.369461 2.892365 3.557314 15 H 2.568205 2.535524 2.569375 3.667749 4.356862 16 H 2.333038 2.985912 2.276161 2.885339 3.223045 6 7 8 9 10 6 H 0.000000 7 C 3.326006 0.000000 8 C 2.750927 1.411171 0.000000 9 H 3.985371 1.089667 2.153560 0.000000 10 H 3.136330 2.153278 1.089703 2.444636 0.000000 11 C 2.376718 2.425986 1.379683 3.390957 2.145069 12 H 2.539307 3.407578 2.146736 4.277529 2.483268 13 H 2.984276 2.755186 2.158099 3.829625 3.095837 14 C 3.555199 1.379779 2.425790 2.145014 3.390826 15 H 4.329185 2.147168 3.407748 2.483597 4.277852 16 H 3.752520 2.158738 2.756295 3.095954 3.830552 11 12 13 14 15 11 C 0.000000 12 H 1.081811 0.000000 13 H 1.085529 1.812015 0.000000 14 C 2.821257 3.894903 2.653385 0.000000 15 H 3.894992 4.962378 3.687036 1.081962 0.000000 16 H 2.655802 3.689559 2.080076 1.085598 1.810930 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.461390 -0.679982 -0.252946 2 1 0 -1.302953 -1.234607 -1.170043 3 1 0 -1.994100 -1.230378 0.512432 4 6 0 -1.450293 0.701828 -0.255156 5 1 0 -1.973937 1.264245 0.507539 6 1 0 -1.278660 1.250241 -1.173303 7 6 0 1.253467 -0.715178 -0.285734 8 6 0 1.265181 0.695945 -0.284916 9 1 0 1.833128 -1.236527 -1.047023 10 1 0 1.854758 1.208011 -1.044942 11 6 0 0.391255 1.408021 0.510525 12 1 0 0.287890 2.479448 0.402467 13 1 0 0.071189 1.038702 1.479820 14 6 0 0.368301 -1.413142 0.509953 15 1 0 0.246642 -2.482759 0.401502 16 1 0 0.056915 -1.041325 1.481197 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3970781 3.8688518 2.4567072 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 144.0548266163 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: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\123.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000277 -0.000248 0.005779 Ang= 0.66 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(RPM6) = 0.112861826605 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 1.0054 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 -0.000163650 0.000065794 -0.000124402 2 1 -0.000013244 -0.000020260 0.000037139 3 1 0.000016859 0.000002009 0.000007724 4 6 0.000126053 -0.000124614 -0.000014441 5 1 0.000011169 -0.000027867 0.000005134 6 1 -0.000064475 0.000110857 -0.000131136 7 6 -0.000035097 -0.000042196 -0.000051976 8 6 0.000082941 0.000058675 -0.000010989 9 1 0.000005305 -0.000027415 0.000078162 10 1 -0.000041868 0.000034911 0.000057055 11 6 0.000214022 -0.000135147 0.000104415 12 1 -0.000083752 -0.000034789 -0.000064720 13 1 -0.000094543 0.000081689 0.000072658 14 6 0.000026398 -0.000002756 0.000077091 15 1 0.000010165 0.000016588 -0.000041070 16 1 0.000003718 0.000044520 -0.000000644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214022 RMS 0.000074071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000212702 RMS 0.000062815 Search for a saddle point. Step number 20 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18065 0.00259 0.01078 0.01534 0.01759 Eigenvalues --- 0.01909 0.02625 0.02636 0.03082 0.03642 Eigenvalues --- 0.03801 0.05424 0.05885 0.07053 0.08356 Eigenvalues --- 0.08948 0.09440 0.09825 0.10395 0.11264 Eigenvalues --- 0.11740 0.12519 0.13050 0.13470 0.16734 Eigenvalues --- 0.21814 0.24289 0.25397 0.26906 0.27096 Eigenvalues --- 0.27351 0.27950 0.28263 0.28342 0.28750 Eigenvalues --- 0.30124 0.43165 0.46573 0.68977 0.73261 Eigenvalues --- 0.84453 1.31386 Eigenvectors required to have negative eigenvalues: D21 R7 D23 D26 D3 1 -0.35750 -0.28328 -0.26528 0.23518 -0.22563 D1 A19 A23 R6 A15 1 -0.21663 0.21178 -0.20607 -0.20538 -0.20231 RFO step: Lambda0=1.344085178D-07 Lambda=-3.02826890D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00311013 RMS(Int)= 0.00000757 Iteration 2 RMS(Cart)= 0.00000962 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04735 -0.00003 0.00000 -0.00005 -0.00005 2.04730 R2 2.04625 -0.00001 0.00000 0.00007 0.00007 2.04632 R3 2.61133 -0.00012 0.00000 -0.00017 -0.00017 2.61116 R4 2.04599 -0.00001 0.00000 0.00020 0.00020 2.04619 R5 2.04685 0.00008 0.00000 0.00011 0.00011 2.04696 R6 4.40697 0.00007 0.00000 -0.00013 -0.00013 4.40684 R7 4.49135 0.00013 0.00000 0.00207 0.00207 4.49342 R8 2.66673 0.00001 0.00000 -0.00017 -0.00017 2.66656 R9 2.05917 0.00000 0.00000 0.00002 0.00002 2.05919 R10 2.60741 -0.00008 0.00000 0.00009 0.00009 2.60750 R11 2.05924 0.00001 0.00000 0.00005 0.00005 2.05929 R12 2.60722 0.00006 0.00000 -0.00010 -0.00010 2.60712 R13 2.04433 0.00002 0.00000 0.00015 0.00015 2.04448 R14 2.05135 0.00002 0.00000 0.00009 0.00009 2.05144 R15 2.04461 0.00000 0.00000 0.00000 0.00000 2.04462 R16 2.05148 -0.00001 0.00000 0.00002 0.00002 2.05151 A1 1.99332 -0.00002 0.00000 -0.00084 -0.00084 1.99247 A2 2.10526 0.00003 0.00000 0.00066 0.00066 2.10592 A3 2.10989 0.00000 0.00000 0.00033 0.00033 2.11022 A4 2.11114 -0.00008 0.00000 -0.00144 -0.00144 2.10970 A5 2.10473 0.00010 0.00000 0.00183 0.00183 2.10656 A6 1.71984 0.00006 0.00000 0.00267 0.00267 1.72252 A7 1.99408 -0.00003 0.00000 -0.00103 -0.00103 1.99306 A8 1.28327 -0.00001 0.00000 -0.00233 -0.00232 1.28095 A9 2.04217 -0.00007 0.00000 -0.00027 -0.00028 2.04189 A10 1.09775 0.00006 0.00000 -0.00041 -0.00042 1.09734 A11 2.06510 0.00004 0.00000 0.00044 0.00044 2.06555 A12 2.10694 -0.00004 0.00000 0.00002 0.00002 2.10697 A13 2.09686 0.00001 0.00000 -0.00037 -0.00037 2.09650 A14 2.06461 0.00005 0.00000 0.00042 0.00042 2.06503 A15 2.10735 0.00001 0.00000 0.00023 0.00023 2.10758 A16 2.09705 -0.00005 0.00000 -0.00045 -0.00045 2.09659 A17 1.57313 0.00020 0.00000 0.00388 0.00388 1.57701 A18 1.49858 -0.00008 0.00000 -0.00365 -0.00366 1.49493 A19 1.98543 -0.00007 0.00000 -0.00164 -0.00165 1.98379 A20 2.11075 0.00000 0.00000 0.00076 0.00076 2.11151 A21 2.12466 0.00004 0.00000 0.00124 0.00124 2.12590 A22 1.98010 -0.00007 0.00000 -0.00159 -0.00159 1.97851 A23 1.13427 0.00008 0.00000 0.00054 0.00054 1.13481 A24 2.11112 0.00001 0.00000 -0.00013 -0.00013 2.11099 A25 2.12550 -0.00004 0.00000 -0.00066 -0.00066 2.12483 A26 1.97797 0.00004 0.00000 0.00039 0.00039 1.97836 D1 2.71210 0.00000 0.00000 0.00455 0.00455 2.71665 D2 -0.00472 0.00004 0.00000 0.00657 0.00657 0.00185 D3 -2.24711 0.00002 0.00000 0.00338 0.00338 -2.24372 D4 -0.00044 -0.00003 0.00000 0.00435 0.00435 0.00391 D5 -2.71725 0.00001 0.00000 0.00637 0.00637 -2.71088 D6 1.32354 -0.00001 0.00000 0.00318 0.00318 1.32673 D7 -1.97697 -0.00009 0.00000 -0.00120 -0.00120 -1.97817 D8 1.56266 -0.00004 0.00000 0.00085 0.00084 1.56351 D9 0.11162 0.00002 0.00000 0.00419 0.00419 0.11581 D10 2.04195 0.00009 0.00000 -0.00488 -0.00488 2.03707 D11 -2.14907 -0.00001 0.00000 -0.00707 -0.00707 -2.15615 D12 -0.24192 -0.00004 0.00000 -0.00921 -0.00921 -0.25113 D13 1.94915 0.00009 0.00000 -0.00581 -0.00581 1.94335 D14 -2.22191 0.00008 0.00000 -0.00522 -0.00523 -2.22714 D15 -0.23510 -0.00004 0.00000 -0.00879 -0.00879 -0.24389 D16 -0.00153 0.00001 0.00000 0.00111 0.00111 -0.00041 D17 2.96015 0.00007 0.00000 0.00232 0.00232 2.96248 D18 -2.96261 -0.00003 0.00000 0.00052 0.00052 -2.96209 D19 -0.00093 0.00003 0.00000 0.00173 0.00173 0.00080 D20 2.97306 -0.00001 0.00000 -0.00010 -0.00010 2.97296 D21 -0.58398 0.00003 0.00000 -0.00115 -0.00115 -0.58513 D22 0.01526 -0.00005 0.00000 -0.00079 -0.00079 0.01447 D23 2.74139 -0.00001 0.00000 -0.00184 -0.00184 2.73956 D24 -1.48480 -0.00005 0.00000 0.00002 0.00002 -1.48478 D25 -2.97278 -0.00008 0.00000 0.00199 0.00199 -2.97079 D26 0.58109 0.00001 0.00000 0.00117 0.00117 0.58226 D27 1.47355 0.00002 0.00000 0.00135 0.00135 1.47490 D28 -0.01443 -0.00001 0.00000 0.00332 0.00332 -0.01112 D29 -2.74375 0.00008 0.00000 0.00250 0.00250 -2.74125 D30 0.10648 0.00002 0.00000 0.00388 0.00388 0.11036 D31 -1.74312 -0.00021 0.00000 -0.00083 -0.00083 -1.74395 D32 1.78248 -0.00015 0.00000 -0.00205 -0.00205 1.78043 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.013461 0.001800 NO RMS Displacement 0.003109 0.001200 NO Predicted change in Energy=-1.447549D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.885359 -0.357948 -1.970878 2 1 0 4.872468 -0.406543 -2.414694 3 1 0 3.358291 -1.303792 -1.957689 4 6 0 3.197252 0.838863 -1.912328 5 1 0 2.116478 0.855907 -1.848387 6 1 0 3.632766 1.747176 -2.310612 7 6 0 5.376903 0.375458 0.175870 8 6 0 4.676437 1.598912 0.236328 9 1 0 6.466169 0.402943 0.164074 10 1 0 5.252546 2.523317 0.269248 11 6 0 3.311062 1.640450 0.042921 12 1 0 2.792753 2.583605 -0.068007 13 1 0 2.663641 0.827928 0.357772 14 6 0 4.711270 -0.806023 -0.079013 15 1 0 5.255623 -1.719276 -0.279749 16 1 0 3.697475 -0.977114 0.269549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083383 0.000000 3 H 1.082865 1.818418 0.000000 4 C 1.381766 2.147035 2.149178 0.000000 5 H 2.148811 3.083823 2.493661 1.082797 0.000000 6 H 2.147271 2.487207 3.083553 1.083206 1.818554 7 C 2.714980 2.752636 3.383305 3.053882 3.867663 8 C 3.053992 3.329895 3.870002 2.717055 3.384004 9 H 3.434757 3.137706 4.132037 3.897088 4.814040 10 H 3.897313 3.991501 4.816038 3.438152 4.135160 11 C 2.894616 3.559219 3.559949 2.116245 2.370566 12 H 3.669801 4.332798 4.359196 2.570848 2.571388 13 H 2.884703 3.753586 3.223063 2.331998 2.273171 14 C 2.112357 2.375074 2.368070 2.891184 3.553258 15 H 2.567247 2.535363 2.566706 3.666917 4.352749 16 H 2.331991 2.985184 2.276479 2.882461 3.216391 6 7 8 9 10 6 H 0.000000 7 C 3.332600 0.000000 8 C 2.756472 1.411081 0.000000 9 H 3.994898 1.089677 2.153765 0.000000 10 H 3.143526 2.153482 1.089729 2.445390 0.000000 11 C 2.377815 2.426021 1.379631 3.391284 2.144770 12 H 2.536634 3.407818 2.147209 4.278217 2.483537 13 H 2.984040 2.756739 2.158822 3.831103 3.095902 14 C 3.558375 1.379829 2.425771 2.144844 3.390983 15 H 4.332939 2.147139 3.407662 2.483185 4.277967 16 H 3.752756 2.158403 2.755972 3.095376 3.830309 11 12 13 14 15 11 C 0.000000 12 H 1.081892 0.000000 13 H 1.085577 1.811177 0.000000 14 C 2.821468 3.894921 2.655817 0.000000 15 H 3.895278 4.962393 3.689587 1.081964 0.000000 16 H 2.655620 3.689334 2.082011 1.085610 1.811176 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.461159 -0.679192 -0.254509 2 1 0 -1.300631 -1.232332 -1.172107 3 1 0 -1.995039 -1.231807 0.508500 4 6 0 -1.450599 0.702534 -0.253650 5 1 0 -1.973124 1.261755 0.512306 6 1 0 -1.283411 1.254815 -1.170367 7 6 0 1.253399 -0.716493 -0.284500 8 6 0 1.266260 0.694529 -0.285271 9 1 0 1.834431 -1.239616 -1.043539 10 1 0 1.857225 1.205667 -1.044881 11 6 0 0.392896 1.408458 0.509035 12 1 0 0.288701 2.479677 0.398929 13 1 0 0.072323 1.042282 1.479409 14 6 0 0.366096 -1.412882 0.510272 15 1 0 0.243824 -2.482512 0.402624 16 1 0 0.054335 -1.039651 1.480866 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3978397 3.8683771 2.4559687 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 144.0511245922 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: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\123.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000110 0.000094 0.000345 Ang= 0.04 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(RPM6) = 0.112861039713 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 1.0054 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 0.000115813 -0.000086413 -0.000005551 2 1 -0.000021317 0.000044690 -0.000101254 3 1 -0.000032480 0.000022995 0.000036989 4 6 -0.000126863 0.000026887 -0.000004231 5 1 -0.000006244 0.000016300 -0.000019072 6 1 0.000061817 0.000004636 0.000027018 7 6 0.000031783 0.000078920 -0.000013170 8 6 0.000106510 0.000039242 0.000064118 9 1 -0.000000207 0.000021781 0.000037000 10 1 -0.000005696 0.000006457 0.000009932 11 6 -0.000071767 -0.000171339 -0.000171877 12 1 0.000019469 0.000000109 0.000009471 13 1 0.000045693 0.000033279 0.000081049 14 6 -0.000110630 -0.000033851 0.000064884 15 1 0.000000237 0.000007106 -0.000032121 16 1 -0.000006118 -0.000010798 0.000016815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171877 RMS 0.000060975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140907 RMS 0.000053516 Search for a saddle point. Step number 21 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.17816 0.00359 0.01044 0.01601 0.01689 Eigenvalues --- 0.01959 0.02528 0.02717 0.03102 0.03638 Eigenvalues --- 0.03784 0.05470 0.05889 0.07030 0.08385 Eigenvalues --- 0.08944 0.09427 0.09853 0.10325 0.11249 Eigenvalues --- 0.11735 0.12481 0.13060 0.13467 0.16689 Eigenvalues --- 0.21797 0.24233 0.25390 0.26907 0.27092 Eigenvalues --- 0.27348 0.27951 0.28264 0.28342 0.28752 Eigenvalues --- 0.30122 0.43029 0.46418 0.68904 0.73267 Eigenvalues --- 0.84379 1.31061 Eigenvectors required to have negative eigenvalues: D21 R7 D23 D26 D3 1 -0.36201 -0.28450 -0.26680 0.23688 -0.22495 D1 A19 A23 D5 A15 1 -0.21603 0.21212 -0.20629 0.20175 -0.20032 RFO step: Lambda0=7.029063410D-08 Lambda=-1.07826203D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00125516 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04730 0.00002 0.00000 0.00000 0.00000 2.04730 R2 2.04632 0.00000 0.00000 -0.00006 -0.00006 2.04625 R3 2.61116 0.00005 0.00000 0.00002 0.00002 2.61118 R4 2.04619 0.00001 0.00000 -0.00007 -0.00007 2.04612 R5 2.04696 -0.00001 0.00000 0.00012 0.00012 2.04708 R6 4.40684 0.00005 0.00000 0.00054 0.00054 4.40738 R7 4.49342 0.00001 0.00000 0.00102 0.00102 4.49444 R8 2.66656 -0.00010 0.00000 0.00007 0.00007 2.66663 R9 2.05919 0.00000 0.00000 -0.00002 -0.00002 2.05917 R10 2.60750 0.00008 0.00000 -0.00004 -0.00004 2.60746 R11 2.05929 0.00000 0.00000 -0.00005 -0.00005 2.05924 R12 2.60712 0.00003 0.00000 0.00009 0.00009 2.60721 R13 2.04448 -0.00001 0.00000 -0.00003 -0.00003 2.04445 R14 2.05144 -0.00004 0.00000 -0.00013 -0.00013 2.05132 R15 2.04462 0.00000 0.00000 0.00000 0.00000 2.04462 R16 2.05151 0.00001 0.00000 -0.00007 -0.00007 2.05144 A1 1.99247 0.00007 0.00000 0.00071 0.00071 1.99318 A2 2.10592 -0.00007 0.00000 -0.00048 -0.00048 2.10544 A3 2.11022 -0.00002 0.00000 -0.00013 -0.00013 2.11009 A4 2.10970 0.00004 0.00000 0.00063 0.00063 2.11033 A5 2.10656 -0.00009 0.00000 -0.00092 -0.00092 2.10564 A6 1.72252 0.00012 0.00000 -0.00118 -0.00118 1.72133 A7 1.99306 0.00003 0.00000 0.00023 0.00023 1.99328 A8 1.28095 -0.00003 0.00000 0.00079 0.00079 1.28174 A9 2.04189 -0.00003 0.00000 0.00113 0.00113 2.04302 A10 1.09734 0.00002 0.00000 -0.00077 -0.00077 1.09656 A11 2.06555 0.00003 0.00000 -0.00003 -0.00003 2.06552 A12 2.10697 -0.00011 0.00000 -0.00011 -0.00011 2.10686 A13 2.09650 0.00009 0.00000 0.00022 0.00022 2.09672 A14 2.06503 0.00009 0.00000 0.00005 0.00005 2.06508 A15 2.10758 -0.00014 0.00000 -0.00031 -0.00031 2.10727 A16 2.09659 0.00006 0.00000 0.00023 0.00023 2.09683 A17 1.57701 0.00012 0.00000 -0.00078 -0.00078 1.57623 A18 1.49493 -0.00006 0.00000 0.00112 0.00111 1.49604 A19 1.98379 0.00001 0.00000 0.00088 0.00088 1.98467 A20 2.11151 -0.00002 0.00000 -0.00027 -0.00027 2.11124 A21 2.12590 -0.00005 0.00000 -0.00063 -0.00063 2.12527 A22 1.97851 0.00004 0.00000 0.00046 0.00046 1.97898 A23 1.13481 0.00001 0.00000 -0.00056 -0.00056 1.13425 A24 2.11099 0.00000 0.00000 0.00007 0.00007 2.11106 A25 2.12483 0.00001 0.00000 0.00051 0.00051 2.12534 A26 1.97836 0.00000 0.00000 -0.00007 -0.00007 1.97830 D1 2.71665 -0.00008 0.00000 -0.00191 -0.00191 2.71473 D2 0.00185 -0.00005 0.00000 -0.00181 -0.00181 0.00004 D3 -2.24372 -0.00005 0.00000 -0.00167 -0.00167 -2.24539 D4 0.00391 -0.00003 0.00000 -0.00235 -0.00235 0.00156 D5 -2.71088 0.00000 0.00000 -0.00225 -0.00225 -2.71313 D6 1.32673 0.00000 0.00000 -0.00211 -0.00211 1.32462 D7 -1.97817 -0.00008 0.00000 -0.00001 -0.00001 -1.97818 D8 1.56351 -0.00005 0.00000 -0.00003 -0.00003 1.56348 D9 0.11581 -0.00002 0.00000 -0.00152 -0.00152 0.11429 D10 2.03707 -0.00001 0.00000 0.00189 0.00189 2.03896 D11 -2.15615 0.00000 0.00000 0.00286 0.00286 -2.15329 D12 -0.25113 0.00003 0.00000 0.00330 0.00331 -0.24783 D13 1.94335 0.00003 0.00000 0.00239 0.00239 1.94573 D14 -2.22714 0.00000 0.00000 0.00214 0.00214 -2.22499 D15 -0.24389 0.00002 0.00000 0.00324 0.00324 -0.24065 D16 -0.00041 -0.00002 0.00000 -0.00061 -0.00061 -0.00102 D17 2.96248 0.00000 0.00000 -0.00075 -0.00075 2.96173 D18 -2.96209 -0.00006 0.00000 -0.00115 -0.00115 -2.96324 D19 0.00080 -0.00003 0.00000 -0.00129 -0.00129 -0.00049 D20 2.97296 -0.00001 0.00000 -0.00027 -0.00027 2.97269 D21 -0.58513 0.00000 0.00000 0.00117 0.00117 -0.58396 D22 0.01447 -0.00004 0.00000 -0.00079 -0.00079 0.01367 D23 2.73956 -0.00003 0.00000 0.00065 0.00065 2.74021 D24 -1.48478 -0.00008 0.00000 0.00017 0.00017 -1.48460 D25 -2.97079 -0.00008 0.00000 -0.00067 -0.00067 -2.97146 D26 0.58226 -0.00001 0.00000 0.00049 0.00049 0.58275 D27 1.47490 -0.00005 0.00000 0.00001 0.00001 1.47491 D28 -0.01112 -0.00005 0.00000 -0.00084 -0.00084 -0.01195 D29 -2.74125 0.00002 0.00000 0.00033 0.00033 -2.74093 D30 0.11036 -0.00001 0.00000 -0.00147 -0.00147 0.10889 D31 -1.74395 -0.00014 0.00000 -0.00071 -0.00071 -1.74465 D32 1.78043 -0.00006 0.00000 0.00051 0.00051 1.78094 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.004378 0.001800 NO RMS Displacement 0.001256 0.001200 NO Predicted change in Energy=-5.039452D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.884612 -0.358116 -1.971143 2 1 0 4.871188 -0.407441 -2.416059 3 1 0 3.356622 -1.303382 -1.956245 4 6 0 3.197638 0.839371 -1.912807 5 1 0 2.116891 0.858149 -1.849509 6 1 0 3.635082 1.746849 -2.311045 7 6 0 5.377152 0.375810 0.175839 8 6 0 4.676143 1.598987 0.236519 9 1 0 6.466390 0.403813 0.163662 10 1 0 5.251796 2.523632 0.269804 11 6 0 3.310758 1.639607 0.042652 12 1 0 2.791981 2.582576 -0.067514 13 1 0 2.664345 0.826429 0.357651 14 6 0 4.711743 -0.805963 -0.078165 15 1 0 5.256196 -1.719056 -0.279360 16 1 0 3.697953 -0.977403 0.270125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083382 0.000000 3 H 1.082831 1.818804 0.000000 4 C 1.381778 2.146759 2.149082 0.000000 5 H 2.149169 3.083642 2.494101 1.082762 0.000000 6 H 2.146783 2.485951 3.083396 1.083267 1.818711 7 C 2.715852 2.754527 3.383490 3.054114 3.868331 8 C 3.054594 3.331661 3.869508 2.717094 3.383804 9 H 3.435623 3.139707 4.132695 3.896944 4.814293 10 H 3.898141 3.993734 4.815912 3.438036 4.134362 11 C 2.894058 3.559580 3.557931 2.115891 2.369867 12 H 3.669511 4.333470 4.357383 2.570686 2.570000 13 H 2.883656 3.753140 3.220164 2.332284 2.274262 14 C 2.113783 2.376971 2.368747 2.892326 3.555304 15 H 2.568177 2.536542 2.567705 3.667609 4.354605 16 H 2.332732 2.986122 2.275850 2.883778 3.218983 6 7 8 9 10 6 H 0.000000 7 C 3.331539 0.000000 8 C 2.756040 1.411119 0.000000 9 H 3.993022 1.089665 2.153771 0.000000 10 H 3.142919 2.153528 1.089703 2.445432 0.000000 11 C 2.378356 2.425883 1.379678 3.391141 2.144930 12 H 2.538245 3.407660 2.147080 4.278052 2.483535 13 H 2.985204 2.755982 2.158437 3.830376 3.095661 14 C 3.558343 1.379809 2.425711 2.144952 3.391009 15 H 4.332234 2.147161 3.407639 2.483427 4.278084 16 H 3.753391 2.158654 2.756042 3.095696 3.830362 11 12 13 14 15 11 C 0.000000 12 H 1.081876 0.000000 13 H 1.085510 1.811383 0.000000 14 C 2.821023 3.894585 2.654520 0.000000 15 H 3.894745 4.961982 3.688220 1.081965 0.000000 16 H 2.655260 3.688934 2.080820 1.085573 1.811107 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.459759 -0.683430 -0.253925 2 1 0 -1.299080 -1.236337 -1.171636 3 1 0 -1.990758 -1.236780 0.510514 4 6 0 -1.452823 0.698330 -0.254030 5 1 0 -1.976932 1.257283 0.510989 6 1 0 -1.286673 1.249584 -1.171626 7 6 0 1.255758 -0.712425 -0.285220 8 6 0 1.264093 0.698670 -0.285147 9 1 0 1.838066 -1.233191 -1.044885 10 1 0 1.853446 1.212192 -1.044363 11 6 0 0.388074 1.408978 0.509563 12 1 0 0.280871 2.479991 0.400504 13 1 0 0.069300 1.040598 1.479621 14 6 0 0.371500 -1.411996 0.510118 15 1 0 0.252224 -2.481908 0.401912 16 1 0 0.058478 -1.040194 1.480813 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3981234 3.8668838 2.4557656 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 144.0467833117 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: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\123.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000099 -0.000089 -0.001566 Ang= -0.18 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(RPM6) = 0.112860444262 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 1.0054 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 -0.000053931 0.000043014 -0.000077410 2 1 -0.000008678 -0.000010194 0.000003353 3 1 0.000005716 0.000007719 0.000022245 4 6 0.000000354 -0.000065630 -0.000073549 5 1 0.000001481 -0.000003910 0.000003828 6 1 0.000007798 0.000033444 0.000039950 7 6 -0.000039013 -0.000082442 -0.000001920 8 6 0.000022170 0.000073293 0.000005381 9 1 -0.000001541 0.000007603 0.000029411 10 1 -0.000012300 0.000011595 -0.000002497 11 6 0.000072509 -0.000071869 -0.000008064 12 1 -0.000009298 -0.000008738 -0.000017146 13 1 -0.000025676 0.000015364 0.000043101 14 6 0.000039668 0.000014569 0.000047965 15 1 0.000000624 0.000014698 -0.000020329 16 1 0.000000116 0.000021484 0.000005680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082442 RMS 0.000034878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119216 RMS 0.000034238 Search for a saddle point. Step number 22 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.18074 0.00250 0.01189 0.01586 0.01626 Eigenvalues --- 0.02002 0.02472 0.02731 0.03170 0.03682 Eigenvalues --- 0.03788 0.05432 0.05893 0.07052 0.08382 Eigenvalues --- 0.08935 0.09361 0.09895 0.10292 0.11238 Eigenvalues --- 0.11727 0.12440 0.13071 0.13383 0.16664 Eigenvalues --- 0.21811 0.24188 0.25397 0.26919 0.27092 Eigenvalues --- 0.27378 0.27949 0.28264 0.28342 0.28753 Eigenvalues --- 0.30210 0.42866 0.46291 0.68845 0.73276 Eigenvalues --- 0.84269 1.30758 Eigenvectors required to have negative eigenvalues: D21 R7 D23 D26 D3 1 0.37048 0.29757 0.26904 -0.22614 0.21427 D5 D1 A19 A23 A15 1 -0.20883 0.20689 -0.20440 0.19946 0.19677 RFO step: Lambda0=6.609140055D-08 Lambda=-4.07134266D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00134762 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04730 -0.00001 0.00000 -0.00010 -0.00010 2.04720 R2 2.04625 -0.00001 0.00000 -0.00004 -0.00004 2.04621 R3 2.61118 -0.00006 0.00000 0.00001 0.00001 2.61120 R4 2.04612 0.00000 0.00000 0.00002 0.00002 2.04614 R5 2.04708 0.00001 0.00000 0.00016 0.00016 2.04724 R6 4.40738 0.00006 0.00000 0.00092 0.00092 4.40830 R7 4.49444 0.00001 0.00000 -0.00003 -0.00003 4.49441 R8 2.66663 0.00002 0.00000 0.00004 0.00004 2.66667 R9 2.05917 0.00000 0.00000 0.00003 0.00003 2.05919 R10 2.60746 -0.00007 0.00000 -0.00011 -0.00011 2.60735 R11 2.05924 0.00000 0.00000 -0.00008 -0.00008 2.05916 R12 2.60721 0.00002 0.00000 0.00015 0.00015 2.60737 R13 2.04445 0.00000 0.00000 0.00000 0.00000 2.04445 R14 2.05132 0.00002 0.00000 0.00009 0.00009 2.05141 R15 2.04462 -0.00001 0.00000 -0.00009 -0.00009 2.04453 R16 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 A1 1.99318 -0.00001 0.00000 -0.00018 -0.00018 1.99300 A2 2.10544 0.00002 0.00000 0.00059 0.00059 2.10604 A3 2.11009 -0.00001 0.00000 0.00009 0.00009 2.11018 A4 2.11033 -0.00002 0.00000 -0.00002 -0.00002 2.11031 A5 2.10564 0.00002 0.00000 -0.00040 -0.00040 2.10524 A6 1.72133 0.00006 0.00000 -0.00120 -0.00120 1.72013 A7 1.99328 0.00000 0.00000 0.00016 0.00016 1.99345 A8 1.28174 -0.00001 0.00000 0.00104 0.00104 1.28278 A9 2.04302 -0.00006 0.00000 0.00111 0.00111 2.04412 A10 1.09656 0.00005 0.00000 -0.00088 -0.00088 1.09568 A11 2.06552 -0.00001 0.00000 -0.00027 -0.00027 2.06524 A12 2.10686 0.00001 0.00000 0.00017 0.00017 2.10702 A13 2.09672 0.00001 0.00000 0.00011 0.00011 2.09683 A14 2.06508 0.00001 0.00000 0.00031 0.00031 2.06539 A15 2.10727 0.00003 0.00000 -0.00052 -0.00052 2.10675 A16 2.09683 -0.00003 0.00000 0.00018 0.00018 2.09700 A17 1.57623 0.00009 0.00000 -0.00099 -0.00099 1.57524 A18 1.49604 -0.00005 0.00000 0.00024 0.00024 1.49628 A19 1.98467 -0.00003 0.00000 0.00169 0.00169 1.98636 A20 2.11124 -0.00004 0.00000 0.00016 0.00016 2.11140 A21 2.12527 0.00003 0.00000 -0.00060 -0.00060 2.12466 A22 1.97898 -0.00001 0.00000 0.00015 0.00015 1.97912 A23 1.13425 0.00004 0.00000 -0.00129 -0.00129 1.13296 A24 2.11106 0.00001 0.00000 0.00009 0.00009 2.11114 A25 2.12534 -0.00003 0.00000 -0.00020 -0.00020 2.12515 A26 1.97830 0.00002 0.00000 0.00020 0.00020 1.97849 D1 2.71473 -0.00001 0.00000 -0.00081 -0.00081 2.71392 D2 0.00004 0.00000 0.00000 -0.00014 -0.00014 -0.00010 D3 -2.24539 0.00001 0.00000 -0.00030 -0.00030 -2.24569 D4 0.00156 -0.00002 0.00000 -0.00216 -0.00216 -0.00060 D5 -2.71313 -0.00002 0.00000 -0.00149 -0.00149 -2.71462 D6 1.32462 0.00000 0.00000 -0.00165 -0.00165 1.32297 D7 -1.97818 -0.00005 0.00000 -0.00035 -0.00035 -1.97853 D8 1.56348 -0.00004 0.00000 0.00031 0.00031 1.56378 D9 0.11429 0.00000 0.00000 -0.00143 -0.00143 0.11286 D10 2.03896 0.00004 0.00000 0.00235 0.00235 2.04132 D11 -2.15329 0.00000 0.00000 0.00264 0.00264 -2.15065 D12 -0.24783 0.00000 0.00000 0.00313 0.00313 -0.24470 D13 1.94573 0.00008 0.00000 0.00229 0.00229 1.94802 D14 -2.22499 0.00003 0.00000 0.00252 0.00252 -2.22247 D15 -0.24065 0.00000 0.00000 0.00297 0.00298 -0.23767 D16 -0.00102 -0.00001 0.00000 0.00070 0.00070 -0.00033 D17 2.96173 0.00002 0.00000 0.00052 0.00052 2.96225 D18 -2.96324 -0.00003 0.00000 0.00066 0.00066 -2.96258 D19 -0.00049 0.00000 0.00000 0.00048 0.00048 -0.00001 D20 2.97269 -0.00001 0.00000 -0.00103 -0.00103 2.97166 D21 -0.58396 0.00001 0.00000 -0.00073 -0.00073 -0.58469 D22 0.01367 -0.00003 0.00000 -0.00103 -0.00103 0.01264 D23 2.74021 -0.00001 0.00000 -0.00073 -0.00073 2.73947 D24 -1.48460 -0.00006 0.00000 -0.00069 -0.00069 -1.48529 D25 -2.97146 -0.00006 0.00000 -0.00036 -0.00036 -2.97182 D26 0.58275 -0.00002 0.00000 0.00048 0.00048 0.58323 D27 1.47491 -0.00002 0.00000 -0.00086 -0.00086 1.47405 D28 -0.01195 -0.00002 0.00000 -0.00053 -0.00053 -0.01248 D29 -2.74093 0.00001 0.00000 0.00031 0.00031 -2.74062 D30 0.10889 0.00000 0.00000 -0.00132 -0.00132 0.10756 D31 -1.74465 -0.00012 0.00000 -0.00092 -0.00092 -1.74557 D32 1.78094 -0.00008 0.00000 -0.00016 -0.00016 1.78078 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.004348 0.001800 NO RMS Displacement 0.001348 0.001200 NO Predicted change in Energy=-1.705281D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.883547 -0.358190 -1.971143 2 1 0 4.870115 -0.409436 -2.415738 3 1 0 3.354446 -1.302792 -1.955184 4 6 0 3.198179 0.840226 -1.912822 5 1 0 2.117393 0.860450 -1.850470 6 1 0 3.637363 1.747022 -2.310924 7 6 0 5.377236 0.376082 0.176037 8 6 0 4.675950 1.599141 0.236398 9 1 0 6.466480 0.404592 0.164412 10 1 0 5.251094 2.524068 0.269328 11 6 0 3.310477 1.638714 0.042353 12 1 0 2.790833 2.581202 -0.067856 13 1 0 2.665061 0.824997 0.358165 14 6 0 4.712403 -0.805882 -0.078255 15 1 0 5.257172 -1.718586 -0.280106 16 1 0 3.698743 -0.977746 0.270212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083332 0.000000 3 H 1.082808 1.818639 0.000000 4 C 1.381786 2.147080 2.149125 0.000000 5 H 2.149173 3.083766 2.494169 1.082772 0.000000 6 H 2.146620 2.486157 3.083498 1.083351 1.818884 7 C 2.716734 2.755269 3.384139 3.054022 3.868840 8 C 3.054879 3.332552 3.869188 2.716414 3.383327 9 H 3.437147 3.141369 4.134320 3.896982 4.814781 10 H 3.898372 3.995018 4.815660 3.436795 4.132947 11 C 2.893130 3.559438 3.555916 2.114923 2.368950 12 H 3.668317 4.333576 4.354890 2.569208 2.567533 13 H 2.882761 3.752415 3.217812 2.332772 2.275800 14 C 2.114345 2.376103 2.369352 2.892781 3.556893 15 H 2.568488 2.534681 2.568878 3.667796 4.356108 16 H 2.332739 2.984864 2.275210 2.884652 3.221323 6 7 8 9 10 6 H 0.000000 7 C 3.330407 0.000000 8 C 2.754883 1.411141 0.000000 9 H 3.991655 1.089679 2.153631 0.000000 10 H 3.140960 2.153708 1.089662 2.445475 0.000000 11 C 2.378339 2.425615 1.379760 3.390916 2.145078 12 H 2.538469 3.407568 2.147249 4.278079 2.483916 13 H 2.986560 2.755102 2.158194 3.829499 3.095529 14 C 3.557786 1.379749 2.425793 2.144975 3.391101 15 H 4.331102 2.147119 3.407625 2.483528 4.278087 16 H 3.753717 2.158486 2.756161 3.095549 3.830469 11 12 13 14 15 11 C 0.000000 12 H 1.081877 0.000000 13 H 1.085557 1.811510 0.000000 14 C 2.820637 3.894210 2.653646 0.000000 15 H 3.894235 4.961457 3.687308 1.081918 0.000000 16 H 2.654907 3.688454 2.079931 1.085576 1.811186 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458205 -0.687455 -0.253310 2 1 0 -1.296058 -1.241389 -1.170083 3 1 0 -1.987111 -1.241360 0.512146 4 6 0 -1.454403 0.694324 -0.254720 5 1 0 -1.980644 1.252798 0.509199 6 1 0 -1.289043 1.244756 -1.173050 7 6 0 1.258260 -0.708379 -0.285287 8 6 0 1.261830 0.702758 -0.284979 9 1 0 1.842781 -1.226796 -1.044878 10 1 0 1.849160 1.218671 -1.044084 11 6 0 0.383124 1.409399 0.510175 12 1 0 0.272011 2.480106 0.402020 13 1 0 0.066475 1.038983 1.480206 14 6 0 0.376143 -1.411229 0.509431 15 1 0 0.259907 -2.481335 0.400304 16 1 0 0.062031 -1.040944 1.480357 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3988132 3.8668681 2.4559296 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 144.0495091288 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: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\123.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000105 0.000024 -0.001528 Ang= -0.18 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(RPM6) = 0.112860382006 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 1.0054 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 0.000004402 -0.000023552 0.000034674 2 1 -0.000013572 0.000029646 -0.000041244 3 1 -0.000013158 0.000008638 -0.000000475 4 6 0.000026852 -0.000025117 -0.000045397 5 1 -0.000000868 -0.000003496 -0.000005283 6 1 -0.000026946 0.000020660 0.000034333 7 6 0.000038748 0.000062968 -0.000009342 8 6 0.000016746 -0.000013723 0.000006217 9 1 0.000002824 -0.000009182 0.000011465 10 1 -0.000007307 0.000004459 0.000010348 11 6 0.000059010 -0.000058353 -0.000042520 12 1 -0.000002526 -0.000003235 -0.000000035 13 1 -0.000052122 0.000028984 0.000018211 14 6 -0.000035820 -0.000020823 0.000035924 15 1 0.000007356 -0.000003655 -0.000002666 16 1 -0.000003617 0.000005781 -0.000004210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062968 RMS 0.000026135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069015 RMS 0.000022344 Search for a saddle point. Step number 23 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.17950 0.00308 0.01236 0.01529 0.01630 Eigenvalues --- 0.02011 0.02379 0.02886 0.03182 0.03712 Eigenvalues --- 0.03792 0.05438 0.05852 0.07088 0.08375 Eigenvalues --- 0.08893 0.09212 0.09864 0.10290 0.11190 Eigenvalues --- 0.11750 0.12409 0.13073 0.13292 0.16550 Eigenvalues --- 0.21832 0.24108 0.25395 0.26897 0.27085 Eigenvalues --- 0.27333 0.27948 0.28265 0.28340 0.28753 Eigenvalues --- 0.30086 0.42653 0.46182 0.68700 0.73262 Eigenvalues --- 0.84075 1.30109 Eigenvectors required to have negative eigenvalues: D21 R7 D23 D3 D1 1 -0.37543 -0.31657 -0.26682 -0.22320 -0.21889 D26 R6 D5 A19 A15 1 0.21327 -0.20709 0.19805 0.19374 -0.19249 RFO step: Lambda0=1.353136631D-09 Lambda=-2.29334707D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049183 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04720 0.00000 0.00000 0.00003 0.00003 2.04723 R2 2.04621 0.00000 0.00000 -0.00003 -0.00003 2.04619 R3 2.61120 -0.00002 0.00000 -0.00004 -0.00004 2.61116 R4 2.04614 0.00000 0.00000 0.00001 0.00001 2.04615 R5 2.04724 -0.00001 0.00000 0.00001 0.00000 2.04724 R6 4.40830 0.00003 0.00000 -0.00008 -0.00008 4.40822 R7 4.49441 -0.00001 0.00000 0.00004 0.00004 4.49445 R8 2.66667 -0.00003 0.00000 -0.00006 -0.00006 2.66661 R9 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R10 2.60735 0.00003 0.00000 0.00005 0.00005 2.60739 R11 2.05916 0.00000 0.00000 0.00003 0.00003 2.05919 R12 2.60737 0.00002 0.00000 -0.00001 -0.00001 2.60736 R13 2.04445 0.00000 0.00000 0.00004 0.00004 2.04449 R14 2.05141 0.00001 0.00000 -0.00001 -0.00001 2.05140 R15 2.04453 0.00001 0.00000 0.00004 0.00004 2.04457 R16 2.05144 0.00000 0.00000 -0.00005 -0.00005 2.05139 A1 1.99300 0.00003 0.00000 0.00040 0.00040 1.99341 A2 2.10604 -0.00005 0.00000 -0.00053 -0.00053 2.10551 A3 2.11018 0.00000 0.00000 -0.00003 -0.00003 2.11015 A4 2.11031 0.00000 0.00000 0.00001 0.00001 2.11032 A5 2.10524 0.00000 0.00000 0.00015 0.00015 2.10539 A6 1.72013 0.00004 0.00000 0.00034 0.00034 1.72047 A7 1.99345 0.00000 0.00000 -0.00015 -0.00015 1.99329 A8 1.28278 -0.00001 0.00000 -0.00025 -0.00025 1.28253 A9 2.04412 -0.00003 0.00000 -0.00020 -0.00020 2.04392 A10 1.09568 0.00003 0.00000 0.00008 0.00007 1.09576 A11 2.06524 0.00003 0.00000 0.00028 0.00028 2.06553 A12 2.10702 -0.00004 0.00000 -0.00013 -0.00013 2.10689 A13 2.09683 0.00001 0.00000 -0.00007 -0.00007 2.09676 A14 2.06539 0.00000 0.00000 -0.00002 -0.00002 2.06537 A15 2.10675 0.00002 0.00000 0.00021 0.00021 2.10695 A16 2.09700 -0.00002 0.00000 -0.00016 -0.00016 2.09684 A17 1.57524 0.00006 0.00000 0.00069 0.00069 1.57592 A18 1.49628 -0.00003 0.00000 -0.00040 -0.00040 1.49588 A19 1.98636 -0.00002 0.00000 -0.00026 -0.00026 1.98610 A20 2.11140 -0.00002 0.00000 -0.00019 -0.00019 2.11121 A21 2.12466 0.00002 0.00000 0.00029 0.00029 2.12496 A22 1.97912 -0.00001 0.00000 -0.00016 -0.00016 1.97896 A23 1.13296 0.00001 0.00000 0.00012 0.00012 1.13308 A24 2.11114 0.00000 0.00000 -0.00006 -0.00006 2.11108 A25 2.12515 0.00000 0.00000 0.00015 0.00015 2.12530 A26 1.97849 0.00001 0.00000 0.00005 0.00005 1.97854 D1 2.71392 -0.00003 0.00000 -0.00015 -0.00015 2.71377 D2 -0.00010 -0.00002 0.00000 -0.00012 -0.00012 -0.00022 D3 -2.24569 -0.00002 0.00000 -0.00025 -0.00025 -2.24594 D4 -0.00060 0.00000 0.00000 0.00020 0.00020 -0.00040 D5 -2.71462 0.00001 0.00000 0.00023 0.00023 -2.71439 D6 1.32297 0.00001 0.00000 0.00011 0.00011 1.32308 D7 -1.97853 -0.00003 0.00000 0.00015 0.00015 -1.97838 D8 1.56378 -0.00002 0.00000 0.00015 0.00015 1.56394 D9 0.11286 0.00001 0.00000 0.00060 0.00060 0.11346 D10 2.04132 0.00000 0.00000 -0.00098 -0.00098 2.04033 D11 -2.15065 -0.00001 0.00000 -0.00106 -0.00106 -2.15171 D12 -0.24470 -0.00001 0.00000 -0.00132 -0.00132 -0.24601 D13 1.94802 0.00003 0.00000 -0.00065 -0.00065 1.94737 D14 -2.22247 0.00001 0.00000 -0.00088 -0.00088 -2.22336 D15 -0.23767 -0.00002 0.00000 -0.00127 -0.00127 -0.23895 D16 -0.00033 -0.00001 0.00000 -0.00019 -0.00019 -0.00051 D17 2.96225 0.00001 0.00000 -0.00002 -0.00002 2.96222 D18 -2.96258 -0.00003 0.00000 -0.00073 -0.00073 -2.96331 D19 -0.00001 -0.00001 0.00000 -0.00056 -0.00056 -0.00057 D20 2.97166 0.00001 0.00000 0.00016 0.00016 2.97182 D21 -0.58469 0.00002 0.00000 0.00058 0.00058 -0.58411 D22 0.01264 -0.00001 0.00000 -0.00043 -0.00043 0.01221 D23 2.73947 -0.00001 0.00000 -0.00001 -0.00001 2.73947 D24 -1.48529 -0.00004 0.00000 0.00031 0.00031 -1.48498 D25 -2.97182 -0.00004 0.00000 0.00036 0.00036 -2.97146 D26 0.58323 -0.00001 0.00000 0.00058 0.00058 0.58381 D27 1.47405 -0.00002 0.00000 0.00050 0.00050 1.47454 D28 -0.01248 -0.00002 0.00000 0.00054 0.00054 -0.01194 D29 -2.74062 0.00001 0.00000 0.00077 0.00077 -2.73985 D30 0.10756 0.00001 0.00000 0.00057 0.00057 0.10813 D31 -1.74557 -0.00007 0.00000 -0.00034 -0.00034 -1.74591 D32 1.78078 -0.00004 0.00000 -0.00011 -0.00011 1.78067 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001740 0.001800 YES RMS Displacement 0.000492 0.001200 YES Predicted change in Energy=-1.139927D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0828 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0834 -DE/DX = 0.0 ! ! R6 R(4,13) 2.3328 -DE/DX = 0.0 ! ! R7 R(6,11) 2.3783 -DE/DX = 0.0 ! ! R8 R(7,8) 1.4111 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0897 -DE/DX = 0.0 ! ! R10 R(7,14) 1.3797 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0897 -DE/DX = 0.0 ! ! R12 R(8,11) 1.3798 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0819 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0856 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0819 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.1907 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.667 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.9045 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.9121 -DE/DX = 0.0 ! ! A5 A(1,4,6) 120.6215 -DE/DX = 0.0 ! ! A6 A(1,4,13) 98.5563 -DE/DX = 0.0 ! ! A7 A(5,4,6) 114.216 -DE/DX = 0.0 ! ! A8 A(5,4,13) 73.4978 -DE/DX = 0.0 ! ! A9 A(6,4,13) 117.1197 -DE/DX = 0.0 ! ! A10 A(4,6,11) 62.7781 -DE/DX = 0.0 ! ! A11 A(8,7,9) 118.3298 -DE/DX = 0.0 ! ! A12 A(8,7,14) 120.7235 -DE/DX = 0.0 ! ! A13 A(9,7,14) 120.1394 -DE/DX = 0.0 ! ! A14 A(7,8,10) 118.338 -DE/DX = 0.0 ! ! A15 A(7,8,11) 120.7079 -DE/DX = 0.0 ! ! A16 A(10,8,11) 120.1495 -DE/DX = 0.0 ! ! A17 A(6,11,8) 90.2545 -DE/DX = 0.0001 ! ! A18 A(6,11,12) 85.7304 -DE/DX = 0.0 ! ! A19 A(6,11,13) 113.8102 -DE/DX = 0.0 ! ! A20 A(8,11,12) 120.9745 -DE/DX = 0.0 ! ! A21 A(8,11,13) 121.7341 -DE/DX = 0.0 ! ! A22 A(12,11,13) 113.3953 -DE/DX = 0.0 ! ! A23 A(4,13,11) 64.9136 -DE/DX = 0.0 ! ! A24 A(7,14,15) 120.9596 -DE/DX = 0.0 ! ! A25 A(7,14,16) 121.7619 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.3594 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 155.4963 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0058 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) -128.6688 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -0.0343 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -155.5364 -DE/DX = 0.0 ! ! D6 D(3,1,4,13) 75.8006 -DE/DX = 0.0 ! ! D7 D(1,4,6,11) -113.3616 -DE/DX = 0.0 ! ! D8 D(5,4,6,11) 89.5982 -DE/DX = 0.0 ! ! D9 D(13,4,6,11) 6.4664 -DE/DX = 0.0 ! ! D10 D(1,4,13,11) 116.9589 -DE/DX = 0.0 ! ! D11 D(5,4,13,11) -123.223 -DE/DX = 0.0 ! ! D12 D(6,4,13,11) -14.0202 -DE/DX = 0.0 ! ! D13 D(4,6,11,8) 111.6133 -DE/DX = 0.0 ! ! D14 D(4,6,11,12) -127.3383 -DE/DX = 0.0 ! ! D15 D(4,6,11,13) -13.6177 -DE/DX = 0.0 ! ! D16 D(9,7,8,10) -0.0187 -DE/DX = 0.0 ! ! D17 D(9,7,8,11) 169.7242 -DE/DX = 0.0 ! ! D18 D(14,7,8,10) -169.7432 -DE/DX = 0.0 ! ! D19 D(14,7,8,11) -0.0003 -DE/DX = 0.0 ! ! D20 D(8,7,14,15) 170.2634 -DE/DX = 0.0 ! ! D21 D(8,7,14,16) -33.5005 -DE/DX = 0.0 ! ! D22 D(9,7,14,15) 0.7242 -DE/DX = 0.0 ! ! D23 D(9,7,14,16) 156.9604 -DE/DX = 0.0 ! ! D24 D(7,8,11,6) -85.1008 -DE/DX = 0.0 ! ! D25 D(7,8,11,12) -170.2727 -DE/DX = 0.0 ! ! D26 D(7,8,11,13) 33.4164 -DE/DX = 0.0 ! ! D27 D(10,8,11,6) 84.4568 -DE/DX = 0.0 ! ! D28 D(10,8,11,12) -0.7151 -DE/DX = 0.0 ! ! D29 D(10,8,11,13) -157.0259 -DE/DX = 0.0 ! ! D30 D(6,11,13,4) 6.163 -DE/DX = 0.0 ! ! D31 D(8,11,13,4) -100.0138 -DE/DX = -0.0001 ! ! D32 D(12,11,13,4) 102.0314 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.883547 -0.358190 -1.971143 2 1 0 4.870115 -0.409436 -2.415738 3 1 0 3.354446 -1.302792 -1.955184 4 6 0 3.198179 0.840226 -1.912822 5 1 0 2.117393 0.860450 -1.850470 6 1 0 3.637363 1.747022 -2.310924 7 6 0 5.377236 0.376082 0.176037 8 6 0 4.675950 1.599141 0.236398 9 1 0 6.466480 0.404592 0.164412 10 1 0 5.251094 2.524068 0.269328 11 6 0 3.310477 1.638714 0.042353 12 1 0 2.790833 2.581202 -0.067856 13 1 0 2.665061 0.824997 0.358165 14 6 0 4.712403 -0.805882 -0.078255 15 1 0 5.257172 -1.718586 -0.280106 16 1 0 3.698743 -0.977746 0.270212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083332 0.000000 3 H 1.082808 1.818639 0.000000 4 C 1.381786 2.147080 2.149125 0.000000 5 H 2.149173 3.083766 2.494169 1.082772 0.000000 6 H 2.146620 2.486157 3.083498 1.083351 1.818884 7 C 2.716734 2.755269 3.384139 3.054022 3.868840 8 C 3.054879 3.332552 3.869188 2.716414 3.383327 9 H 3.437147 3.141369 4.134320 3.896982 4.814781 10 H 3.898372 3.995018 4.815660 3.436795 4.132947 11 C 2.893130 3.559438 3.555916 2.114923 2.368950 12 H 3.668317 4.333576 4.354890 2.569208 2.567533 13 H 2.882761 3.752415 3.217812 2.332772 2.275800 14 C 2.114345 2.376103 2.369352 2.892781 3.556893 15 H 2.568488 2.534681 2.568878 3.667796 4.356108 16 H 2.332739 2.984864 2.275210 2.884652 3.221323 6 7 8 9 10 6 H 0.000000 7 C 3.330407 0.000000 8 C 2.754883 1.411141 0.000000 9 H 3.991655 1.089679 2.153631 0.000000 10 H 3.140960 2.153708 1.089662 2.445475 0.000000 11 C 2.378339 2.425615 1.379760 3.390916 2.145078 12 H 2.538469 3.407568 2.147249 4.278079 2.483916 13 H 2.986560 2.755102 2.158194 3.829499 3.095529 14 C 3.557786 1.379749 2.425793 2.144975 3.391101 15 H 4.331102 2.147119 3.407625 2.483528 4.278087 16 H 3.753717 2.158486 2.756161 3.095549 3.830469 11 12 13 14 15 11 C 0.000000 12 H 1.081877 0.000000 13 H 1.085557 1.811510 0.000000 14 C 2.820637 3.894210 2.653646 0.000000 15 H 3.894235 4.961457 3.687308 1.081918 0.000000 16 H 2.654907 3.688454 2.079931 1.085576 1.811186 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458205 -0.687455 -0.253310 2 1 0 -1.296058 -1.241389 -1.170083 3 1 0 -1.987111 -1.241360 0.512146 4 6 0 -1.454403 0.694324 -0.254720 5 1 0 -1.980644 1.252798 0.509199 6 1 0 -1.289043 1.244756 -1.173050 7 6 0 1.258260 -0.708379 -0.285287 8 6 0 1.261830 0.702758 -0.284979 9 1 0 1.842781 -1.226796 -1.044878 10 1 0 1.849160 1.218671 -1.044084 11 6 0 0.383124 1.409399 0.510175 12 1 0 0.272011 2.480106 0.402020 13 1 0 0.066475 1.038983 1.480206 14 6 0 0.376143 -1.411229 0.509431 15 1 0 0.259907 -2.481335 0.400304 16 1 0 0.062031 -1.040944 1.480357 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3988132 3.8668681 2.4559296 ********************************************************************** 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 -- -1.05769 -0.95264 -0.92623 -0.80597 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61928 -0.58825 -0.53046 -0.51234 Alpha occ. eigenvalues -- -0.50178 -0.46229 -0.46104 -0.44024 -0.42924 Alpha occ. eigenvalues -- -0.32757 -0.32531 Alpha virt. eigenvalues -- 0.01733 0.03066 0.09826 0.18494 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21630 0.21821 0.22492 Alpha virt. eigenvalues -- 0.22900 0.23495 0.23825 0.23972 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280411 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856126 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862566 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280277 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862524 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856166 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 4.154002 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.153859 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862499 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862499 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.268427 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865306 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850784 0.000000 0.000000 0.000000 14 C 0.000000 4.268405 0.000000 0.000000 15 H 0.000000 0.000000 0.865340 0.000000 16 H 0.000000 0.000000 0.000000 0.850808 Mulliken charges: 1 1 C -0.280411 2 H 0.143874 3 H 0.137434 4 C -0.280277 5 H 0.137476 6 H 0.143834 7 C -0.154002 8 C -0.153859 9 H 0.137501 10 H 0.137501 11 C -0.268427 12 H 0.134694 13 H 0.149216 14 C -0.268405 15 H 0.134660 16 H 0.149192 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000897 4 C 0.001032 7 C -0.016502 8 C -0.016358 11 C 0.015483 14 C 0.015447 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= 0.0006 Z= 0.1476 Tot= 0.5518 N-N= 1.440495091288D+02 E-N=-2.461488458898D+02 KE=-2.102712936315D+01 1|1| IMPERIAL COLLEGE-CHWS-114|FTS|RPM6|ZDO|C6H10|SSH214|15-Mar-2017|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,3.88354668,-0.3581901918,-1.97114 29823|H,4.8701149325,-0.409436065,-2.4157378282|H,3.3544457882,-1.3027 915074,-1.9551837648|C,3.1981785611,0.8402256335,-1.9128215226|H,2.117 3928887,0.8604495274,-1.8504704276|H,3.6373631006,1.7470221606,-2.3109 244457|C,5.377236476,0.3760824363,0.1760365803|C,4.6759502202,1.599141 1632,0.2363977539|H,6.4664801137,0.4045921566,0.1644121243|H,5.2510937 448,2.5240677062,0.2693280879|C,3.3104770309,1.6387144849,0.0423525085 |H,2.7908332588,2.581201794,-0.0678555603|H,2.6650612902,0.8249969768, 0.3581646512|C,4.7124034323,-0.8058815606,-0.0782553081|H,5.2571719236 ,-1.7185862807,-0.2801064853|H,3.6987428083,-0.9777455939,0.2702117988 ||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128604|RMSD=2.945e-009|RMSF =2.613e-005|Dipole=-0.1521489,-0.081073,-0.1319707|PG=C01 [X(C6H10)]|| @ NOTHING MAKES A PERSON MORE PRODUCTIVE THAN THE LAST MINUTE. Job cpu time: 0 days 0 hours 1 minutes 28.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 15 13:15:59 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=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=3900000,70=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\123.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.88354668,-0.3581901918,-1.9711429823 H,0,4.8701149325,-0.409436065,-2.4157378282 H,0,3.3544457882,-1.3027915074,-1.9551837648 C,0,3.1981785611,0.8402256335,-1.9128215226 H,0,2.1173928887,0.8604495274,-1.8504704276 H,0,3.6373631006,1.7470221606,-2.3109244457 C,0,5.377236476,0.3760824363,0.1760365803 C,0,4.6759502202,1.5991411632,0.2363977539 H,0,6.4664801137,0.4045921566,0.1644121243 H,0,5.2510937448,2.5240677062,0.2693280879 C,0,3.3104770309,1.6387144849,0.0423525085 H,0,2.7908332588,2.581201794,-0.0678555603 H,0,2.6650612902,0.8249969768,0.3581646512 C,0,4.7124034323,-0.8058815606,-0.0782553081 H,0,5.2571719236,-1.7185862807,-0.2801064853 H,0,3.6987428083,-0.9777455939,0.2702117988 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0828 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3818 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0828 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0834 calculate D2E/DX2 analytically ! ! R6 R(4,13) 2.3328 calculate D2E/DX2 analytically ! ! R7 R(6,11) 2.3783 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.4111 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0897 calculate D2E/DX2 analytically ! ! R10 R(7,14) 1.3797 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(8,11) 1.3798 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0819 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0856 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0819 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0856 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.1907 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.667 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.9045 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.9121 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 120.6215 calculate D2E/DX2 analytically ! ! A6 A(1,4,13) 98.5563 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 114.216 calculate D2E/DX2 analytically ! ! A8 A(5,4,13) 73.4978 calculate D2E/DX2 analytically ! ! A9 A(6,4,13) 117.1197 calculate D2E/DX2 analytically ! ! A10 A(4,6,11) 62.7781 calculate D2E/DX2 analytically ! ! A11 A(8,7,9) 118.3298 calculate D2E/DX2 analytically ! ! A12 A(8,7,14) 120.7235 calculate D2E/DX2 analytically ! ! A13 A(9,7,14) 120.1394 calculate D2E/DX2 analytically ! ! A14 A(7,8,10) 118.338 calculate D2E/DX2 analytically ! ! A15 A(7,8,11) 120.7079 calculate D2E/DX2 analytically ! ! A16 A(10,8,11) 120.1495 calculate D2E/DX2 analytically ! ! A17 A(6,11,8) 90.2545 calculate D2E/DX2 analytically ! ! A18 A(6,11,12) 85.7304 calculate D2E/DX2 analytically ! ! A19 A(6,11,13) 113.8102 calculate D2E/DX2 analytically ! ! A20 A(8,11,12) 120.9745 calculate D2E/DX2 analytically ! ! A21 A(8,11,13) 121.7341 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 113.3953 calculate D2E/DX2 analytically ! ! A23 A(4,13,11) 64.9136 calculate D2E/DX2 analytically ! ! A24 A(7,14,15) 120.9596 calculate D2E/DX2 analytically ! ! A25 A(7,14,16) 121.7619 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.3594 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 155.4963 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0058 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,13) -128.6688 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -0.0343 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -155.5364 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,13) 75.8006 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,11) -113.3616 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,11) 89.5982 calculate D2E/DX2 analytically ! ! D9 D(13,4,6,11) 6.4664 calculate D2E/DX2 analytically ! ! D10 D(1,4,13,11) 116.9589 calculate D2E/DX2 analytically ! ! D11 D(5,4,13,11) -123.223 calculate D2E/DX2 analytically ! ! D12 D(6,4,13,11) -14.0202 calculate D2E/DX2 analytically ! ! D13 D(4,6,11,8) 111.6133 calculate D2E/DX2 analytically ! ! D14 D(4,6,11,12) -127.3383 calculate D2E/DX2 analytically ! ! D15 D(4,6,11,13) -13.6177 calculate D2E/DX2 analytically ! ! D16 D(9,7,8,10) -0.0187 calculate D2E/DX2 analytically ! ! D17 D(9,7,8,11) 169.7242 calculate D2E/DX2 analytically ! ! D18 D(14,7,8,10) -169.7432 calculate D2E/DX2 analytically ! ! D19 D(14,7,8,11) -0.0003 calculate D2E/DX2 analytically ! ! D20 D(8,7,14,15) 170.2634 calculate D2E/DX2 analytically ! ! D21 D(8,7,14,16) -33.5005 calculate D2E/DX2 analytically ! ! D22 D(9,7,14,15) 0.7242 calculate D2E/DX2 analytically ! ! D23 D(9,7,14,16) 156.9604 calculate D2E/DX2 analytically ! ! D24 D(7,8,11,6) -85.1008 calculate D2E/DX2 analytically ! ! D25 D(7,8,11,12) -170.2727 calculate D2E/DX2 analytically ! ! D26 D(7,8,11,13) 33.4164 calculate D2E/DX2 analytically ! ! D27 D(10,8,11,6) 84.4568 calculate D2E/DX2 analytically ! ! D28 D(10,8,11,12) -0.7151 calculate D2E/DX2 analytically ! ! D29 D(10,8,11,13) -157.0259 calculate D2E/DX2 analytically ! ! D30 D(6,11,13,4) 6.163 calculate D2E/DX2 analytically ! ! D31 D(8,11,13,4) -100.0138 calculate D2E/DX2 analytically ! ! D32 D(12,11,13,4) 102.0314 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 3.883547 -0.358190 -1.971143 2 1 0 4.870115 -0.409436 -2.415738 3 1 0 3.354446 -1.302792 -1.955184 4 6 0 3.198179 0.840226 -1.912822 5 1 0 2.117393 0.860450 -1.850470 6 1 0 3.637363 1.747022 -2.310924 7 6 0 5.377236 0.376082 0.176037 8 6 0 4.675950 1.599141 0.236398 9 1 0 6.466480 0.404592 0.164412 10 1 0 5.251094 2.524068 0.269328 11 6 0 3.310477 1.638714 0.042353 12 1 0 2.790833 2.581202 -0.067856 13 1 0 2.665061 0.824997 0.358165 14 6 0 4.712403 -0.805882 -0.078255 15 1 0 5.257172 -1.718586 -0.280106 16 1 0 3.698743 -0.977746 0.270212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083332 0.000000 3 H 1.082808 1.818639 0.000000 4 C 1.381786 2.147080 2.149125 0.000000 5 H 2.149173 3.083766 2.494169 1.082772 0.000000 6 H 2.146620 2.486157 3.083498 1.083351 1.818884 7 C 2.716734 2.755269 3.384139 3.054022 3.868840 8 C 3.054879 3.332552 3.869188 2.716414 3.383327 9 H 3.437147 3.141369 4.134320 3.896982 4.814781 10 H 3.898372 3.995018 4.815660 3.436795 4.132947 11 C 2.893130 3.559438 3.555916 2.114923 2.368950 12 H 3.668317 4.333576 4.354890 2.569208 2.567533 13 H 2.882761 3.752415 3.217812 2.332772 2.275800 14 C 2.114345 2.376103 2.369352 2.892781 3.556893 15 H 2.568488 2.534681 2.568878 3.667796 4.356108 16 H 2.332739 2.984864 2.275210 2.884652 3.221323 6 7 8 9 10 6 H 0.000000 7 C 3.330407 0.000000 8 C 2.754883 1.411141 0.000000 9 H 3.991655 1.089679 2.153631 0.000000 10 H 3.140960 2.153708 1.089662 2.445475 0.000000 11 C 2.378339 2.425615 1.379760 3.390916 2.145078 12 H 2.538469 3.407568 2.147249 4.278079 2.483916 13 H 2.986560 2.755102 2.158194 3.829499 3.095529 14 C 3.557786 1.379749 2.425793 2.144975 3.391101 15 H 4.331102 2.147119 3.407625 2.483528 4.278087 16 H 3.753717 2.158486 2.756161 3.095549 3.830469 11 12 13 14 15 11 C 0.000000 12 H 1.081877 0.000000 13 H 1.085557 1.811510 0.000000 14 C 2.820637 3.894210 2.653646 0.000000 15 H 3.894235 4.961457 3.687308 1.081918 0.000000 16 H 2.654907 3.688454 2.079931 1.085576 1.811186 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458205 -0.687455 -0.253310 2 1 0 -1.296058 -1.241389 -1.170083 3 1 0 -1.987111 -1.241360 0.512146 4 6 0 -1.454403 0.694324 -0.254720 5 1 0 -1.980644 1.252798 0.509199 6 1 0 -1.289043 1.244756 -1.173050 7 6 0 1.258260 -0.708379 -0.285287 8 6 0 1.261830 0.702758 -0.284979 9 1 0 1.842781 -1.226796 -1.044878 10 1 0 1.849160 1.218671 -1.044084 11 6 0 0.383124 1.409399 0.510175 12 1 0 0.272011 2.480106 0.402020 13 1 0 0.066475 1.038983 1.480206 14 6 0 0.376143 -1.411229 0.509431 15 1 0 0.259907 -2.481335 0.400304 16 1 0 0.062031 -1.040944 1.480357 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3988132 3.8668681 2.4559296 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 144.0495091288 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: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts2\123.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(RPM6) = 0.112860382005 A.U. after 2 cycles NFock= 1 Conv=0.21D-09 -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 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=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.11D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.48D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.73D-07 Max=2.26D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=5.27D-08 Max=5.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.15D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=1.44D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 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 -- -1.05769 -0.95264 -0.92623 -0.80597 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61928 -0.58825 -0.53046 -0.51234 Alpha occ. eigenvalues -- -0.50178 -0.46229 -0.46104 -0.44024 -0.42924 Alpha occ. eigenvalues -- -0.32757 -0.32531 Alpha virt. eigenvalues -- 0.01733 0.03066 0.09826 0.18494 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21630 0.21821 0.22492 Alpha virt. eigenvalues -- 0.22900 0.23495 0.23825 0.23972 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280411 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856126 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862566 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280277 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862524 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856166 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 4.154002 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.153859 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862499 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862499 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.268427 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865306 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850784 0.000000 0.000000 0.000000 14 C 0.000000 4.268405 0.000000 0.000000 15 H 0.000000 0.000000 0.865340 0.000000 16 H 0.000000 0.000000 0.000000 0.850808 Mulliken charges: 1 1 C -0.280411 2 H 0.143874 3 H 0.137434 4 C -0.280277 5 H 0.137476 6 H 0.143834 7 C -0.154002 8 C -0.153859 9 H 0.137501 10 H 0.137501 11 C -0.268427 12 H 0.134694 13 H 0.149216 14 C -0.268405 15 H 0.134660 16 H 0.149192 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000897 4 C 0.001032 7 C -0.016502 8 C -0.016358 11 C 0.015483 14 C 0.015447 APT charges: 1 1 C -0.304006 2 H 0.135772 3 H 0.150695 4 C -0.303584 5 H 0.150741 6 H 0.135609 7 C -0.194558 8 C -0.194277 9 H 0.154259 10 H 0.154263 11 C -0.219771 12 H 0.154971 13 H 0.122202 14 C -0.219540 15 H 0.154934 16 H 0.122216 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017539 4 C -0.017235 7 C -0.040300 8 C -0.040014 11 C 0.057402 14 C 0.057610 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= 0.0006 Z= 0.1476 Tot= 0.5518 N-N= 1.440495091288D+02 E-N=-2.461488458902D+02 KE=-2.102712936315D+01 Exact polarizability: 62.754 0.018 67.155 -6.713 0.019 33.562 Approx polarizability: 52.472 0.025 60.151 -7.642 0.018 24.975 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 --- -948.8133 -3.5935 -1.8180 -0.0801 0.0117 0.8162 Low frequencies --- 4.4535 145.1176 200.5376 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5146322 4.9024231 3.6307399 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 -- -948.8133 145.1175 200.5375 Red. masses -- 6.8324 2.0456 4.7262 Frc consts -- 3.6240 0.0254 0.1120 IR Inten -- 15.7585 0.5790 2.1944 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.14 0.12 -0.07 0.04 0.16 -0.01 0.21 -0.09 2 1 -0.19 0.05 -0.08 -0.20 -0.21 0.30 0.17 0.30 -0.09 3 1 -0.19 0.05 -0.08 -0.02 0.28 0.37 0.09 0.09 -0.12 4 6 0.31 0.14 0.12 0.07 0.04 -0.16 0.02 0.21 0.09 5 1 -0.19 -0.05 -0.08 0.02 0.28 -0.37 -0.09 0.09 0.12 6 1 -0.19 -0.05 -0.08 0.20 -0.21 -0.29 -0.17 0.30 0.09 7 6 0.03 0.11 -0.04 0.01 0.02 -0.05 0.12 -0.08 0.06 8 6 0.03 -0.11 -0.04 -0.01 0.02 0.05 -0.12 -0.08 -0.06 9 1 0.10 -0.05 0.13 0.00 0.08 -0.10 0.22 -0.04 0.12 10 1 0.10 0.05 0.13 0.00 0.08 0.10 -0.22 -0.04 -0.12 11 6 -0.33 -0.09 -0.09 -0.07 -0.05 0.05 -0.24 -0.14 -0.11 12 1 -0.10 -0.06 -0.07 -0.06 -0.04 0.14 -0.26 -0.14 -0.10 13 1 0.25 0.07 0.17 -0.10 -0.12 0.02 -0.03 -0.10 -0.01 14 6 -0.33 0.09 -0.09 0.07 -0.05 -0.05 0.24 -0.15 0.10 15 1 -0.10 0.06 -0.07 0.06 -0.04 -0.14 0.26 -0.14 0.10 16 1 0.25 -0.07 0.17 0.10 -0.12 -0.02 0.03 -0.10 0.01 4 5 6 A A A Frequencies -- 272.3519 355.0545 406.8846 Red. masses -- 2.6563 2.7483 2.0290 Frc consts -- 0.1161 0.2041 0.1979 IR Inten -- 0.4130 0.6337 1.2563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.07 0.11 0.00 0.00 -0.11 -0.03 -0.02 2 1 -0.20 0.00 0.06 0.09 0.01 -0.01 -0.18 -0.06 -0.01 3 1 -0.03 0.01 0.13 0.09 0.01 -0.01 -0.17 0.03 -0.01 4 6 -0.10 0.00 0.07 0.11 0.00 0.00 0.11 -0.03 0.02 5 1 -0.03 -0.01 0.13 0.09 -0.01 -0.01 0.17 0.03 0.01 6 1 -0.20 0.00 0.06 0.09 -0.01 -0.01 0.18 -0.06 0.01 7 6 0.14 0.00 0.09 -0.13 0.00 0.04 0.11 0.03 0.12 8 6 0.14 0.00 0.09 -0.13 0.00 0.04 -0.11 0.03 -0.12 9 1 0.33 0.04 0.21 -0.19 0.11 -0.10 0.39 -0.01 0.36 10 1 0.33 -0.04 0.21 -0.19 -0.10 -0.10 -0.39 -0.01 -0.36 11 6 -0.03 0.07 -0.16 0.02 0.22 -0.01 0.05 0.01 0.06 12 1 -0.03 0.06 -0.35 0.09 0.21 -0.26 -0.06 0.00 0.09 13 1 -0.12 0.22 -0.14 0.02 0.47 0.07 0.28 -0.02 0.13 14 6 -0.03 -0.07 -0.16 0.01 -0.22 -0.01 -0.05 0.01 -0.06 15 1 -0.03 -0.06 -0.35 0.09 -0.21 -0.26 0.06 0.00 -0.09 16 1 -0.13 -0.22 -0.14 0.02 -0.47 0.07 -0.29 -0.02 -0.13 7 8 9 A A A Frequencies -- 467.5403 592.4390 662.1157 Red. masses -- 3.6337 2.3567 1.0869 Frc consts -- 0.4680 0.4874 0.2808 IR Inten -- 3.5612 3.2382 6.0052 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.07 0.11 0.01 0.00 0.00 -0.02 0.00 0.05 2 1 0.28 0.05 0.11 0.04 0.01 0.00 0.47 0.07 0.08 3 1 0.30 0.06 0.14 0.00 0.00 -0.01 -0.41 -0.07 -0.29 4 6 -0.27 0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 0.05 5 1 -0.29 0.06 -0.14 0.00 0.00 0.01 -0.41 0.08 -0.29 6 1 -0.29 0.05 -0.11 -0.04 0.01 0.00 0.47 -0.08 0.08 7 6 0.08 -0.04 0.07 -0.12 0.13 0.13 0.00 0.00 -0.02 8 6 -0.08 -0.04 -0.07 0.12 0.13 -0.13 0.00 0.00 -0.02 9 1 0.25 -0.07 0.22 -0.22 0.05 0.08 0.03 0.00 0.01 10 1 -0.25 -0.07 -0.22 0.22 0.04 -0.08 0.03 0.00 0.01 11 6 0.09 -0.02 0.08 0.03 -0.09 -0.07 0.01 0.01 -0.01 12 1 0.09 -0.02 0.17 -0.14 -0.08 0.30 0.02 0.01 -0.02 13 1 0.01 -0.13 0.00 0.10 -0.48 -0.17 -0.02 0.02 -0.02 14 6 -0.09 -0.02 -0.08 -0.03 -0.09 0.07 0.01 -0.01 -0.01 15 1 -0.09 -0.02 -0.17 0.14 -0.08 -0.30 0.02 -0.01 -0.02 16 1 -0.01 -0.13 0.00 -0.10 -0.48 0.17 -0.02 -0.02 -0.02 10 11 12 A A A Frequencies -- 712.9913 796.8595 863.1773 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4577 0.4528 IR Inten -- 23.7704 0.0023 9.0534 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 0.03 2 1 0.01 0.02 -0.02 0.03 -0.02 0.03 -0.04 0.42 -0.26 3 1 -0.04 -0.01 -0.04 0.06 0.02 0.04 0.21 -0.42 -0.16 4 6 -0.03 0.00 -0.02 -0.02 0.01 -0.01 -0.01 0.00 0.03 5 1 -0.04 0.01 -0.04 -0.06 0.02 -0.04 0.22 0.42 -0.16 6 1 0.01 -0.02 -0.02 -0.03 -0.02 -0.03 -0.05 -0.42 -0.26 7 6 0.05 0.01 0.03 -0.07 0.02 -0.03 -0.01 0.00 0.00 8 6 0.05 -0.01 0.03 0.07 0.02 0.03 -0.01 0.00 0.00 9 1 -0.28 0.03 -0.24 0.05 0.01 0.06 0.03 0.00 0.03 10 1 -0.29 -0.02 -0.24 -0.05 0.01 -0.06 0.03 0.00 0.03 11 6 0.00 -0.04 0.02 0.02 -0.03 0.03 0.00 0.00 0.00 12 1 -0.32 -0.10 -0.31 -0.41 -0.11 -0.33 0.00 0.00 0.00 13 1 0.29 0.16 0.18 0.36 0.14 0.20 0.02 -0.01 0.01 14 6 0.01 0.04 0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 15 1 -0.32 0.10 -0.31 0.40 -0.11 0.33 0.00 0.00 0.01 16 1 0.29 -0.16 0.18 -0.36 0.14 -0.20 0.02 0.01 0.01 13 14 15 A A A Frequencies -- 897.9961 924.1856 927.0698 Red. masses -- 1.2697 1.1337 1.0663 Frc consts -- 0.6033 0.5705 0.5399 IR Inten -- 8.8795 26.8071 0.8831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 -0.03 0.00 0.01 -0.01 -0.01 0.00 0.05 2 1 -0.24 -0.01 -0.07 0.09 -0.02 0.03 0.46 -0.02 0.13 3 1 -0.21 0.03 -0.10 0.07 0.02 0.05 -0.45 0.03 -0.25 4 6 -0.05 0.04 -0.03 0.00 -0.01 -0.01 0.01 0.00 -0.05 5 1 -0.21 -0.03 -0.10 0.07 -0.02 0.05 0.45 0.02 0.25 6 1 -0.24 0.01 -0.07 0.10 0.02 0.03 -0.46 -0.02 -0.13 7 6 -0.01 0.04 -0.04 -0.04 -0.02 -0.04 0.01 0.00 -0.01 8 6 -0.01 -0.04 -0.04 -0.04 0.02 -0.04 -0.01 0.00 0.01 9 1 0.20 -0.06 0.19 0.34 -0.02 0.27 0.00 0.02 -0.03 10 1 0.20 0.06 0.19 0.34 0.02 0.27 0.00 0.02 0.03 11 6 0.03 -0.01 0.05 0.01 0.04 0.01 0.00 0.00 0.00 12 1 0.32 0.02 -0.06 -0.45 -0.03 -0.03 -0.01 0.00 0.02 13 1 0.27 0.26 0.21 0.27 -0.11 0.05 0.04 -0.01 0.02 14 6 0.03 0.01 0.05 0.01 -0.04 0.01 0.00 0.00 0.00 15 1 0.32 -0.02 -0.06 -0.45 0.03 -0.03 0.01 0.00 -0.02 16 1 0.27 -0.26 0.21 0.27 0.11 0.05 -0.04 -0.01 -0.02 16 17 18 A A A Frequencies -- 954.6913 973.5370 1035.6282 Red. masses -- 1.3242 1.4214 1.1317 Frc consts -- 0.7111 0.7937 0.7151 IR Inten -- 5.4488 2.0804 0.7615 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 0.02 2 1 -0.20 0.02 -0.07 0.04 0.01 0.00 -0.29 0.10 -0.10 3 1 -0.21 0.02 -0.10 0.00 -0.02 -0.01 -0.28 0.05 -0.16 4 6 -0.02 0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 5 1 -0.21 -0.02 -0.10 0.00 -0.02 0.01 0.28 0.05 0.16 6 1 -0.21 -0.02 -0.07 -0.04 0.01 0.00 0.29 0.10 0.10 7 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 0.01 0.02 0.02 8 6 0.04 0.02 0.03 0.10 0.02 0.08 -0.01 0.02 -0.02 9 1 -0.10 0.11 -0.17 0.48 -0.04 0.42 0.03 0.07 0.00 10 1 -0.10 -0.11 -0.17 -0.48 -0.03 -0.42 -0.03 0.07 0.00 11 6 -0.01 0.10 -0.03 -0.02 -0.02 -0.02 0.03 -0.03 0.02 12 1 -0.04 0.11 0.42 0.17 0.01 0.05 -0.19 -0.07 -0.27 13 1 0.31 -0.23 -0.01 -0.20 0.00 -0.07 -0.39 -0.02 -0.12 14 6 -0.01 -0.10 -0.03 0.02 -0.02 0.02 -0.03 -0.03 -0.02 15 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 0.20 -0.08 0.27 16 1 0.31 0.23 -0.01 0.20 0.00 0.07 0.39 -0.02 0.12 19 20 21 A A A Frequencies -- 1047.8644 1092.2954 1092.7109 Red. masses -- 1.4825 1.2179 1.3260 Frc consts -- 0.9591 0.8562 0.9328 IR Inten -- 10.1452 106.7918 6.6536 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 -0.03 0.01 -0.02 -0.09 0.01 -0.02 2 1 -0.20 0.04 -0.05 0.29 -0.08 0.09 0.42 -0.03 0.09 3 1 -0.13 0.02 -0.08 0.25 -0.05 0.13 0.32 -0.11 0.16 4 6 -0.03 0.00 -0.01 -0.06 -0.01 -0.02 0.08 0.01 0.02 5 1 0.13 0.02 0.08 0.35 0.09 0.18 -0.19 -0.07 -0.10 6 1 0.20 0.04 0.05 0.43 0.08 0.12 -0.26 0.01 -0.04 7 6 0.01 -0.06 -0.07 0.00 0.02 0.02 0.01 -0.01 0.01 8 6 -0.01 -0.06 0.07 0.00 -0.01 0.03 -0.01 -0.02 0.00 9 1 0.04 -0.21 0.06 0.00 0.07 -0.01 0.00 -0.06 0.03 10 1 -0.04 -0.20 -0.06 0.00 -0.04 0.00 0.00 -0.09 -0.04 11 6 -0.01 0.10 -0.04 -0.07 -0.02 -0.05 0.05 0.03 0.03 12 1 -0.39 0.05 0.28 0.31 0.04 0.17 -0.26 -0.02 -0.06 13 1 0.15 -0.31 -0.10 0.39 0.08 0.14 -0.25 -0.12 -0.12 14 6 0.01 0.10 0.04 -0.04 0.01 -0.04 -0.07 0.04 -0.05 15 1 0.39 0.05 -0.28 0.19 -0.03 0.13 0.37 -0.04 0.13 16 1 -0.15 -0.31 0.10 0.26 -0.02 0.08 0.39 -0.14 0.17 22 23 24 A A A Frequencies -- 1132.4146 1176.4585 1247.8692 Red. masses -- 1.4926 1.2992 1.1550 Frc consts -- 1.1277 1.0594 1.0597 IR Inten -- 0.3238 3.2350 0.8773 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 2 1 -0.03 0.44 -0.17 -0.04 0.00 -0.01 0.01 0.01 -0.01 3 1 0.14 -0.46 -0.12 -0.05 0.01 -0.03 0.04 0.00 0.03 4 6 0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 5 1 -0.14 -0.46 0.12 -0.05 -0.01 -0.03 -0.04 0.00 -0.03 6 1 0.03 0.44 0.17 -0.04 0.00 -0.01 -0.01 0.01 0.00 7 6 0.00 0.00 0.00 -0.06 0.07 0.04 0.01 -0.03 -0.02 8 6 0.00 0.00 0.00 -0.06 -0.07 0.04 -0.01 -0.03 0.02 9 1 -0.01 0.01 -0.01 0.20 0.60 -0.13 0.26 0.55 -0.21 10 1 0.01 0.01 0.01 0.20 -0.60 -0.13 -0.26 0.55 0.21 11 6 -0.01 0.00 0.00 0.03 -0.04 -0.02 0.05 0.00 -0.05 12 1 0.03 0.00 0.02 0.04 -0.06 -0.14 0.03 -0.01 -0.08 13 1 0.07 0.04 0.04 0.04 -0.17 -0.05 0.12 -0.20 -0.10 14 6 0.01 0.00 0.00 0.04 0.04 -0.02 -0.05 0.00 0.05 15 1 -0.03 0.00 -0.02 0.04 0.06 -0.14 -0.03 -0.01 0.08 16 1 -0.07 0.04 -0.04 0.04 0.17 -0.05 -0.12 -0.20 0.10 25 26 27 A A A Frequencies -- 1298.0958 1306.1195 1324.1607 Red. masses -- 1.1635 1.0428 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1913 0.3243 23.9093 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.04 0.00 -0.01 -0.07 0.00 2 1 0.02 0.01 0.00 0.11 0.44 -0.22 0.15 0.41 -0.26 3 1 0.03 0.00 0.02 -0.08 0.43 0.23 -0.07 0.39 0.28 4 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 5 1 0.03 0.00 0.02 -0.08 -0.43 0.23 0.07 0.39 -0.29 6 1 0.02 -0.01 0.00 0.11 -0.44 -0.22 -0.15 0.41 0.26 7 6 0.04 -0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 8 6 0.04 0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 9 1 0.19 0.29 -0.16 0.00 -0.01 0.01 0.00 -0.01 0.00 10 1 0.18 -0.30 -0.16 0.00 0.01 0.01 0.00 -0.01 0.00 11 6 -0.02 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 12 1 -0.16 0.01 0.30 0.04 0.00 0.02 -0.01 0.00 0.02 13 1 -0.19 0.42 0.12 0.04 0.02 0.01 0.01 0.02 0.01 14 6 -0.02 0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 15 1 -0.16 -0.01 0.30 0.04 0.00 0.02 0.01 0.00 -0.02 16 1 -0.19 -0.42 0.12 0.04 -0.02 0.01 -0.01 0.02 -0.01 28 29 30 A A A Frequencies -- 1328.2422 1388.6685 1443.8866 Red. masses -- 1.1035 2.1699 3.8992 Frc consts -- 1.1470 2.4653 4.7895 IR Inten -- 9.6497 15.5368 1.3731 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.04 0.01 0.07 0.25 0.03 2 1 0.00 0.02 -0.01 -0.08 -0.03 0.02 -0.30 -0.05 0.12 3 1 0.00 0.00 0.01 -0.05 -0.02 -0.08 -0.14 -0.04 -0.31 4 6 0.00 0.00 0.00 0.02 -0.04 0.01 0.07 -0.26 0.03 5 1 0.00 0.00 -0.01 -0.05 0.02 -0.08 -0.14 0.04 -0.31 6 1 0.00 0.02 0.01 -0.08 0.03 0.02 -0.30 0.06 0.12 7 6 0.02 0.03 -0.03 -0.07 0.12 0.07 -0.05 -0.21 0.04 8 6 -0.02 0.03 0.03 -0.07 -0.12 0.06 -0.05 0.21 0.04 9 1 -0.06 -0.17 0.05 -0.15 -0.18 0.18 0.09 0.03 0.01 10 1 0.05 -0.17 -0.05 -0.15 0.18 0.18 0.09 -0.03 0.01 11 6 -0.03 0.02 0.03 0.10 -0.07 -0.12 -0.03 -0.08 -0.06 12 1 0.26 0.00 -0.42 -0.25 -0.06 0.41 0.24 -0.02 -0.05 13 1 0.15 -0.44 -0.09 -0.01 0.32 0.01 0.25 0.08 0.09 14 6 0.03 0.02 -0.03 0.10 0.07 -0.12 -0.03 0.08 -0.06 15 1 -0.26 0.01 0.42 -0.25 0.06 0.41 0.24 0.02 -0.05 16 1 -0.15 -0.43 0.09 -0.01 -0.32 0.01 0.25 -0.08 0.09 31 32 33 A A A Frequencies -- 1605.8627 1609.7960 2704.6654 Red. masses -- 8.9508 7.0493 1.0872 Frc consts -- 13.5997 10.7630 4.6858 IR Inten -- 1.6024 0.1679 0.7286 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.39 -0.01 -0.01 0.01 -0.01 0.02 0.00 -0.05 2 1 -0.08 0.00 0.19 0.00 -0.02 0.02 -0.06 0.26 0.39 3 1 0.11 -0.01 -0.18 0.06 -0.03 0.02 -0.24 -0.27 0.33 4 6 -0.01 -0.39 0.00 0.01 0.01 0.01 -0.02 0.00 0.05 5 1 0.11 0.00 -0.18 -0.05 -0.03 -0.02 0.24 -0.27 -0.33 6 1 -0.08 0.00 0.19 0.00 -0.02 -0.01 0.06 0.26 -0.39 7 6 0.14 0.34 -0.12 0.25 0.21 -0.24 0.00 0.00 0.00 8 6 0.14 -0.35 -0.13 -0.24 0.21 0.23 0.00 0.00 0.00 9 1 -0.01 0.03 -0.07 -0.08 -0.37 0.00 -0.02 0.02 0.03 10 1 -0.01 -0.02 -0.07 0.08 -0.37 0.00 0.02 0.02 -0.03 11 6 -0.12 0.15 0.13 0.20 -0.18 -0.20 0.00 0.01 -0.01 12 1 -0.05 0.10 0.04 -0.02 -0.16 0.09 0.01 -0.08 0.00 13 1 -0.12 -0.14 0.02 0.09 0.16 -0.09 -0.05 -0.04 0.13 14 6 -0.12 -0.14 0.13 -0.20 -0.19 0.20 0.00 0.01 0.01 15 1 -0.05 -0.09 0.05 0.02 -0.16 -0.09 -0.01 -0.09 0.00 16 1 -0.11 0.13 0.01 -0.09 0.16 0.09 0.05 -0.05 -0.14 34 35 36 A A A Frequencies -- 2708.7339 2711.7898 2735.7844 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8808 IR Inten -- 26.4433 9.9966 86.9771 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 2 1 0.00 0.01 0.02 0.01 -0.07 -0.10 -0.06 0.27 0.39 3 1 -0.03 -0.03 0.04 0.06 0.07 -0.09 -0.24 -0.28 0.34 4 6 0.00 0.00 -0.01 0.01 0.00 -0.01 0.03 0.00 -0.06 5 1 -0.03 0.04 0.05 -0.06 0.07 0.08 -0.24 0.29 0.34 6 1 0.00 -0.02 0.02 -0.01 -0.07 0.10 -0.07 -0.27 0.39 7 6 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 8 6 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 9 1 -0.09 0.08 0.11 -0.11 0.09 0.13 0.02 -0.02 -0.02 10 1 -0.09 -0.08 0.11 0.11 0.10 -0.14 0.02 0.02 -0.02 11 6 -0.01 -0.04 0.04 0.01 0.04 -0.04 0.00 0.00 0.00 12 1 -0.05 0.35 -0.01 0.05 -0.37 0.01 0.01 -0.06 0.00 13 1 0.18 0.16 -0.52 -0.17 -0.16 0.50 -0.01 -0.01 0.03 14 6 -0.01 0.04 0.04 -0.01 0.04 0.04 0.00 0.00 0.00 15 1 -0.06 -0.36 -0.01 -0.05 -0.36 -0.01 0.01 0.06 0.00 16 1 0.18 -0.17 -0.54 0.16 -0.15 -0.48 -0.01 0.01 0.03 37 38 39 A A A Frequencies -- 2752.0823 2758.4343 2762.6029 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7202 4.7288 IR Inten -- 65.8475 90.7500 28.1452 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.01 -0.02 0.00 2 1 -0.01 0.02 0.04 -0.07 0.21 0.36 -0.04 0.13 0.21 3 1 0.01 0.01 -0.02 0.19 0.19 -0.28 0.11 0.12 -0.16 4 6 0.00 0.00 0.00 -0.01 0.03 -0.01 0.01 -0.02 0.00 5 1 -0.01 0.01 0.02 0.19 -0.20 -0.28 -0.11 0.12 0.16 6 1 0.01 0.02 -0.04 -0.07 -0.21 0.36 0.04 0.13 -0.21 7 6 0.03 -0.03 -0.03 -0.01 0.01 0.02 0.00 0.00 0.00 8 6 -0.03 -0.03 0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 9 1 -0.37 0.32 0.47 0.16 -0.14 -0.20 -0.01 0.01 0.02 10 1 0.37 0.32 -0.46 0.16 0.14 -0.20 0.02 0.01 -0.02 11 6 0.00 -0.02 0.01 0.00 -0.02 0.00 -0.01 0.03 0.02 12 1 -0.02 0.16 -0.01 -0.03 0.28 -0.03 0.06 -0.50 0.05 13 1 0.04 0.03 -0.11 -0.02 -0.04 0.07 0.10 0.13 -0.32 14 6 0.00 -0.02 -0.01 0.00 0.02 0.00 0.01 0.03 -0.02 15 1 0.02 0.16 0.01 -0.04 -0.28 -0.03 -0.06 -0.50 -0.05 16 1 -0.04 0.03 0.11 -0.02 0.03 0.07 -0.10 0.13 0.32 40 41 42 A A A Frequencies -- 2763.7517 2771.6765 2774.1311 Red. masses -- 1.0706 1.0500 1.0525 Frc consts -- 4.8182 4.7523 4.7721 IR Inten -- 118.1278 24.6974 141.0606 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 0.02 0.00 -0.01 -0.04 0.00 2 1 0.03 -0.10 -0.16 0.03 -0.11 -0.20 -0.07 0.22 0.37 3 1 -0.07 -0.07 0.11 -0.12 -0.12 0.18 0.21 0.22 -0.31 4 6 0.00 -0.01 0.01 0.01 -0.02 0.00 0.01 -0.04 0.00 5 1 -0.07 0.07 0.11 -0.13 0.13 0.18 -0.21 0.22 0.31 6 1 0.03 0.10 -0.16 0.04 0.12 -0.20 0.07 0.22 -0.37 7 6 -0.03 0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 8 6 -0.03 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.33 -0.29 -0.42 0.04 -0.03 -0.05 0.04 -0.03 -0.05 10 1 0.34 0.29 -0.43 0.04 0.03 -0.04 -0.04 -0.03 0.05 11 6 -0.01 0.00 0.02 0.01 -0.03 -0.02 0.01 -0.01 -0.01 12 1 0.01 -0.10 0.01 -0.06 0.51 -0.05 -0.03 0.26 -0.03 13 1 0.07 0.07 -0.20 -0.09 -0.12 0.29 -0.06 -0.07 0.18 14 6 -0.01 0.00 0.02 0.01 0.03 -0.02 -0.01 -0.01 0.01 15 1 0.01 0.10 0.01 -0.06 -0.51 -0.05 0.03 0.26 0.03 16 1 0.07 -0.07 -0.20 -0.09 0.12 0.29 0.06 -0.07 -0.19 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 410.27912 466.71910 734.85055 X 0.99964 0.00105 -0.02686 Y -0.00105 1.00000 0.00006 Z 0.02686 -0.00003 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21111 0.18558 0.11787 Rotational constants (GHZ): 4.39881 3.86687 2.45593 1 imaginary frequencies ignored. Zero-point vibrational energy 339298.5 (Joules/Mol) 81.09428 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.79 288.53 391.85 510.84 585.42 (Kelvin) 672.69 852.39 952.64 1025.83 1146.50 1241.92 1292.01 1329.70 1333.85 1373.59 1400.70 1490.04 1507.64 1571.57 1572.17 1629.29 1692.66 1795.40 1867.67 1879.21 1905.17 1911.04 1997.98 2077.43 2310.48 2316.13 3891.41 3897.26 3901.66 3936.18 3959.63 3968.77 3974.76 3976.42 3987.82 3991.35 Zero-point correction= 0.129232 (Hartree/Particle) Thermal correction to Energy= 0.135650 Thermal correction to Enthalpy= 0.136594 Thermal correction to Gibbs Free Energy= 0.099768 Sum of electronic and zero-point Energies= 0.242092 Sum of electronic and thermal Energies= 0.248510 Sum of electronic and thermal Enthalpies= 0.249454 Sum of electronic and thermal Free Energies= 0.212628 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.122 24.776 77.507 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.814 11.932 Vibration 1 0.617 1.908 2.735 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.744 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.128832D-45 -45.889976 -105.665575 Total V=0 0.356839D+14 13.552473 31.205722 Vib (Bot) 0.328256D-58 -58.483787 -134.663896 Vib (Bot) 1 0.139921D+01 0.145884 0.335910 Vib (Bot) 2 0.994100D+00 -0.002570 -0.005918 Vib (Bot) 3 0.708749D+00 -0.149508 -0.344254 Vib (Bot) 4 0.517925D+00 -0.285734 -0.657926 Vib (Bot) 5 0.435833D+00 -0.360680 -0.830497 Vib (Bot) 6 0.361516D+00 -0.441872 -1.017449 Vib (Bot) 7 0.254000D+00 -0.595166 -1.370419 Vib (V=0) 0.909205D+01 0.958662 2.207401 Vib (V=0) 1 0.198587D+01 0.297950 0.686055 Vib (V=0) 2 0.161276D+01 0.207570 0.477947 Vib (V=0) 3 0.136737D+01 0.135885 0.312887 Vib (V=0) 4 0.121989D+01 0.086322 0.198763 Vib (V=0) 5 0.116329D+01 0.065687 0.151250 Vib (V=0) 6 0.111700D+01 0.048055 0.110650 Vib (V=0) 7 0.106082D+01 0.025641 0.059040 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134281D+06 5.128013 11.807687 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004402 -0.000023552 0.000034673 2 1 -0.000013572 0.000029645 -0.000041244 3 1 -0.000013158 0.000008638 -0.000000475 4 6 0.000026852 -0.000025117 -0.000045397 5 1 -0.000000868 -0.000003496 -0.000005283 6 1 -0.000026946 0.000020660 0.000034333 7 6 0.000038747 0.000062968 -0.000009343 8 6 0.000016746 -0.000013722 0.000006217 9 1 0.000002824 -0.000009182 0.000011465 10 1 -0.000007307 0.000004459 0.000010348 11 6 0.000059010 -0.000058353 -0.000042519 12 1 -0.000002526 -0.000003235 -0.000000035 13 1 -0.000052122 0.000028984 0.000018211 14 6 -0.000035820 -0.000020823 0.000035925 15 1 0.000007357 -0.000003655 -0.000002666 16 1 -0.000003617 0.000005781 -0.000004210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062968 RMS 0.000026135 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000069015 RMS 0.000022344 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 --- -0.42902 0.00377 0.01074 0.01086 0.01448 Eigenvalues --- 0.01582 0.01788 0.01964 0.02593 0.02685 Eigenvalues --- 0.03448 0.03864 0.04240 0.04715 0.06116 Eigenvalues --- 0.06829 0.07657 0.07774 0.09094 0.09937 Eigenvalues --- 0.10739 0.11128 0.11290 0.12041 0.13829 Eigenvalues --- 0.20025 0.20900 0.22529 0.25578 0.26449 Eigenvalues --- 0.26571 0.26934 0.27502 0.27519 0.27733 Eigenvalues --- 0.28305 0.32368 0.41201 0.56062 0.63916 Eigenvalues --- 0.71179 0.84307 Eigenvectors required to have negative eigenvalues: R3 R10 R8 R6 A15 1 0.29769 0.25473 -0.24935 -0.23573 -0.22040 R7 D26 D21 A9 A10 1 -0.21029 0.19543 -0.19024 0.18921 -0.18750 Angle between quadratic step and forces= 72.32 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00101811 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R2 2.04621 0.00000 0.00000 -0.00002 -0.00002 2.04619 R3 2.61120 -0.00002 0.00000 -0.00005 -0.00005 2.61114 R4 2.04614 0.00000 0.00000 0.00005 0.00005 2.04619 R5 2.04724 -0.00001 0.00000 -0.00004 -0.00004 2.04720 R6 4.40830 0.00003 0.00000 0.00008 0.00008 4.40838 R7 4.49441 -0.00001 0.00000 -0.00195 -0.00195 4.49246 R8 2.66667 -0.00003 0.00000 -0.00006 -0.00006 2.66661 R9 2.05919 0.00000 0.00000 -0.00002 -0.00002 2.05918 R10 2.60735 0.00003 0.00000 0.00003 0.00003 2.60738 R11 2.05916 0.00000 0.00000 0.00001 0.00001 2.05918 R12 2.60737 0.00002 0.00000 0.00001 0.00001 2.60738 R13 2.04445 0.00000 0.00000 0.00008 0.00008 2.04454 R14 2.05141 0.00001 0.00000 0.00000 0.00000 2.05141 R15 2.04453 0.00001 0.00000 0.00001 0.00001 2.04454 R16 2.05144 0.00000 0.00000 -0.00003 -0.00003 2.05141 A1 1.99300 0.00003 0.00000 0.00024 0.00024 1.99325 A2 2.10604 -0.00005 0.00000 -0.00030 -0.00030 2.10574 A3 2.11018 0.00000 0.00000 -0.00005 -0.00005 2.11013 A4 2.11031 0.00000 0.00000 -0.00018 -0.00018 2.11013 A5 2.10524 0.00000 0.00000 0.00050 0.00050 2.10574 A6 1.72013 0.00004 0.00000 0.00100 0.00100 1.72113 A7 1.99345 0.00000 0.00000 -0.00020 -0.00020 1.99325 A8 1.28278 -0.00001 0.00000 -0.00043 -0.00043 1.28235 A9 2.04412 -0.00003 0.00000 -0.00116 -0.00116 2.04296 A10 1.09568 0.00003 0.00000 0.00067 0.00067 1.09635 A11 2.06524 0.00003 0.00000 0.00021 0.00021 2.06545 A12 2.10702 -0.00004 0.00000 -0.00018 -0.00018 2.10684 A13 2.09683 0.00001 0.00000 0.00003 0.00003 2.09686 A14 2.06539 0.00000 0.00000 0.00007 0.00007 2.06545 A15 2.10675 0.00002 0.00000 0.00009 0.00009 2.10684 A16 2.09700 -0.00002 0.00000 -0.00015 -0.00015 2.09686 A17 1.57524 0.00006 0.00000 0.00127 0.00127 1.57650 A18 1.49628 -0.00003 0.00000 -0.00107 -0.00107 1.49520 A19 1.98636 -0.00002 0.00000 0.00016 0.00016 1.98652 A20 2.11140 -0.00002 0.00000 -0.00028 -0.00028 2.11113 A21 2.12466 0.00002 0.00000 0.00054 0.00054 2.12521 A22 1.97912 -0.00001 0.00000 -0.00050 -0.00050 1.97862 A23 1.13296 0.00001 0.00000 -0.00021 -0.00021 1.13274 A24 2.11114 0.00000 0.00000 -0.00002 -0.00002 2.11113 A25 2.12515 0.00000 0.00000 0.00006 0.00006 2.12521 A26 1.97849 0.00001 0.00000 0.00012 0.00012 1.97862 D1 2.71392 -0.00003 0.00000 0.00037 0.00037 2.71429 D2 -0.00010 -0.00002 0.00000 0.00010 0.00010 0.00000 D3 -2.24569 -0.00002 0.00000 0.00045 0.00045 -2.24525 D4 -0.00060 0.00000 0.00000 0.00060 0.00060 0.00000 D5 -2.71462 0.00001 0.00000 0.00033 0.00033 -2.71429 D6 1.32297 0.00001 0.00000 0.00068 0.00068 1.32365 D7 -1.97853 -0.00003 0.00000 0.00038 0.00039 -1.97815 D8 1.56378 -0.00002 0.00000 0.00015 0.00015 1.56393 D9 0.11286 0.00001 0.00000 0.00120 0.00120 0.11406 D10 2.04132 0.00000 0.00000 -0.00194 -0.00194 2.03937 D11 -2.15065 -0.00001 0.00000 -0.00239 -0.00239 -2.15304 D12 -0.24470 -0.00001 0.00000 -0.00265 -0.00265 -0.24734 D13 1.94802 0.00003 0.00000 -0.00137 -0.00137 1.94665 D14 -2.22247 0.00001 0.00000 -0.00171 -0.00171 -2.22419 D15 -0.23767 -0.00002 0.00000 -0.00273 -0.00273 -0.24041 D16 -0.00033 -0.00001 0.00000 0.00033 0.00033 0.00000 D17 2.96225 0.00001 0.00000 0.00037 0.00037 2.96261 D18 -2.96258 -0.00003 0.00000 -0.00004 -0.00004 -2.96261 D19 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 D20 2.97166 0.00001 0.00000 -0.00006 -0.00006 2.97160 D21 -0.58469 0.00002 0.00000 0.00044 0.00044 -0.58425 D22 0.01264 -0.00001 0.00000 -0.00045 -0.00045 0.01219 D23 2.73947 -0.00001 0.00000 0.00006 0.00006 2.73953 D24 -1.48529 -0.00004 0.00000 -0.00025 -0.00025 -1.48554 D25 -2.97182 -0.00004 0.00000 0.00023 0.00023 -2.97159 D26 0.58323 -0.00001 0.00000 0.00102 0.00102 0.58425 D27 1.47405 -0.00002 0.00000 -0.00019 -0.00019 1.47386 D28 -0.01248 -0.00002 0.00000 0.00029 0.00029 -0.01219 D29 -2.74062 0.00001 0.00000 0.00109 0.00109 -2.73953 D30 0.10756 0.00001 0.00000 0.00126 0.00126 0.10883 D31 -1.74557 -0.00007 0.00000 -0.00090 -0.00090 -1.74647 D32 1.78078 -0.00004 0.00000 -0.00019 -0.00019 1.78059 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 15 13:16:08 2017.