Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6616. 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 26-Jan-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\REAL TS PM6.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=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=4,14=-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=1,14=-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 1.49522 -0.68365 -0.25262 C 1.50049 0.67335 -0.25373 H 1.95319 -1.26 0.541 H 1.27557 -1.25518 -1.14594 H 1.28477 1.24517 -1.14783 H 1.96311 1.24757 0.53874 C -0.4175 1.4278 0.51577 C -1.25045 0.72432 -0.2928 H -0.30123 2.49945 0.42317 H -0.02815 1.03326 1.44853 H -1.82009 1.22099 -1.07843 C -1.25623 -0.71504 -0.293 C -0.42828 -1.4254 0.51469 H -1.83075 -1.20689 -1.07812 H -0.32082 -2.49796 0.42153 H -0.03519 -1.03471 1.4475 Add virtual bond connecting atoms C7 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms H10 and C2 Dist= 4.38D+00. Add virtual bond connecting atoms H10 and H6 Dist= 4.16D+00. Add virtual bond connecting atoms C13 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms H16 and C1 Dist= 4.37D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.357 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0825 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.083 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.1997 calculate D2E/DX2 analytically ! ! R5 R(1,16) 2.3143 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.083 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.0825 calculate D2E/DX2 analytically ! ! R8 R(2,7) 2.2 calculate D2E/DX2 analytically ! ! R9 R(2,10) 2.316 calculate D2E/DX2 analytically ! ! R10 R(6,10) 2.1997 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.3574 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0819 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.085 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.0901 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.4394 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.3574 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0901 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0819 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.085 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.0995 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.8594 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 109.9305 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 98.9087 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 114.1775 calculate D2E/DX2 analytically ! ! A6 A(3,1,13) 86.2535 calculate D2E/DX2 analytically ! ! A7 A(3,1,16) 70.1479 calculate D2E/DX2 analytically ! ! A8 A(4,1,13) 86.1254 calculate D2E/DX2 analytically ! ! A9 A(4,1,16) 113.0652 calculate D2E/DX2 analytically ! ! A10 A(1,2,5) 121.8624 calculate D2E/DX2 analytically ! ! A11 A(1,2,6) 122.1084 calculate D2E/DX2 analytically ! ! A12 A(1,2,7) 109.8317 calculate D2E/DX2 analytically ! ! A13 A(1,2,10) 98.7566 calculate D2E/DX2 analytically ! ! A14 A(5,2,6) 114.1696 calculate D2E/DX2 analytically ! ! A15 A(5,2,7) 86.2182 calculate D2E/DX2 analytically ! ! A16 A(5,2,10) 113.1579 calculate D2E/DX2 analytically ! ! A17 A(6,2,7) 86.2509 calculate D2E/DX2 analytically ! ! A18 A(2,7,8) 98.5633 calculate D2E/DX2 analytically ! ! A19 A(2,7,9) 102.4772 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 121.8918 calculate D2E/DX2 analytically ! ! A21 A(8,7,10) 122.9452 calculate D2E/DX2 analytically ! ! A22 A(9,7,10) 113.2771 calculate D2E/DX2 analytically ! ! A23 A(7,8,11) 120.9191 calculate D2E/DX2 analytically ! ! A24 A(7,8,12) 121.3866 calculate D2E/DX2 analytically ! ! A25 A(11,8,12) 116.962 calculate D2E/DX2 analytically ! ! A26 A(6,10,7) 86.2076 calculate D2E/DX2 analytically ! ! A27 A(8,12,13) 121.3857 calculate D2E/DX2 analytically ! ! A28 A(8,12,14) 116.9621 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 120.9227 calculate D2E/DX2 analytically ! ! A30 A(1,13,12) 98.5882 calculate D2E/DX2 analytically ! ! A31 A(1,13,15) 102.5559 calculate D2E/DX2 analytically ! ! A32 A(12,13,15) 121.8795 calculate D2E/DX2 analytically ! ! A33 A(12,13,16) 122.9627 calculate D2E/DX2 analytically ! ! A34 A(15,13,16) 113.2662 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 163.5832 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.0172 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,7) -98.2763 calculate D2E/DX2 analytically ! ! D4 D(3,1,2,10) -72.0675 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,5) 0.0329 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,6) -163.5331 calculate D2E/DX2 analytically ! ! D7 D(4,1,2,7) 98.1734 calculate D2E/DX2 analytically ! ! D8 D(4,1,2,10) 124.3822 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,5) -98.0561 calculate D2E/DX2 analytically ! ! D10 D(13,1,2,6) 98.3779 calculate D2E/DX2 analytically ! ! D11 D(13,1,2,7) 0.0844 calculate D2E/DX2 analytically ! ! D12 D(13,1,2,10) 26.2932 calculate D2E/DX2 analytically ! ! D13 D(16,1,2,5) -124.322 calculate D2E/DX2 analytically ! ! D14 D(16,1,2,6) 72.1119 calculate D2E/DX2 analytically ! ! D15 D(16,1,2,7) -26.1816 calculate D2E/DX2 analytically ! ! D16 D(16,1,2,10) 0.0272 calculate D2E/DX2 analytically ! ! D17 D(2,1,13,12) 51.9957 calculate D2E/DX2 analytically ! ! D18 D(2,1,13,15) 177.5059 calculate D2E/DX2 analytically ! ! D19 D(3,1,13,12) 174.8642 calculate D2E/DX2 analytically ! ! D20 D(3,1,13,15) -59.6257 calculate D2E/DX2 analytically ! ! D21 D(4,1,13,12) -70.565 calculate D2E/DX2 analytically ! ! D22 D(4,1,13,15) 54.9451 calculate D2E/DX2 analytically ! ! D23 D(1,2,7,8) -52.1576 calculate D2E/DX2 analytically ! ! D24 D(1,2,7,9) -177.6445 calculate D2E/DX2 analytically ! ! D25 D(5,2,7,8) 70.4273 calculate D2E/DX2 analytically ! ! D26 D(5,2,7,9) -55.0596 calculate D2E/DX2 analytically ! ! D27 D(6,2,7,8) -175.0192 calculate D2E/DX2 analytically ! ! D28 D(6,2,7,9) 59.4939 calculate D2E/DX2 analytically ! ! D29 D(7,6,10,2) 52.7188 calculate D2E/DX2 analytically ! ! D30 D(2,7,8,11) -109.503 calculate D2E/DX2 analytically ! ! D31 D(2,7,8,12) 60.3952 calculate D2E/DX2 analytically ! ! D32 D(9,7,8,11) 1.0473 calculate D2E/DX2 analytically ! ! D33 D(9,7,8,12) 170.9455 calculate D2E/DX2 analytically ! ! D34 D(10,7,8,11) 164.3576 calculate D2E/DX2 analytically ! ! D35 D(10,7,8,12) -25.7442 calculate D2E/DX2 analytically ! ! D36 D(8,7,10,6) 118.1916 calculate D2E/DX2 analytically ! ! D37 D(9,7,10,6) -77.2017 calculate D2E/DX2 analytically ! ! D38 D(7,8,12,13) -0.0474 calculate D2E/DX2 analytically ! ! D39 D(7,8,12,14) -170.3464 calculate D2E/DX2 analytically ! ! D40 D(11,8,12,13) 170.2332 calculate D2E/DX2 analytically ! ! D41 D(11,8,12,14) -0.0658 calculate D2E/DX2 analytically ! ! D42 D(8,12,13,1) -60.2833 calculate D2E/DX2 analytically ! ! D43 D(8,12,13,15) -170.9445 calculate D2E/DX2 analytically ! ! D44 D(8,12,13,16) 25.772 calculate D2E/DX2 analytically ! ! D45 D(14,12,13,1) 109.6336 calculate D2E/DX2 analytically ! ! D46 D(14,12,13,15) -1.0276 calculate D2E/DX2 analytically ! ! D47 D(14,12,13,16) -164.3111 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 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 1.495224 -0.683647 -0.252624 2 6 0 1.500492 0.673352 -0.253731 3 1 0 1.953185 -1.260001 0.541003 4 1 0 1.275571 -1.255181 -1.145941 5 1 0 1.284769 1.245171 -1.147834 6 1 0 1.963114 1.247568 0.538743 7 6 0 -0.417501 1.427800 0.515768 8 6 0 -1.250447 0.724320 -0.292797 9 1 0 -0.301230 2.499452 0.423172 10 1 0 -0.028147 1.033263 1.448533 11 1 0 -1.820094 1.220992 -1.078434 12 6 0 -1.256228 -0.715037 -0.293000 13 6 0 -0.428275 -1.425404 0.514694 14 1 0 -1.830747 -1.206894 -1.078120 15 1 0 -0.320816 -2.497964 0.421525 16 1 0 -0.035189 -1.034709 1.447498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357010 0.000000 3 H 1.082477 2.138782 0.000000 4 H 1.083011 2.136789 1.817956 0.000000 5 H 2.136827 1.083021 3.094323 2.500370 0.000000 6 H 2.138872 1.082478 2.507590 3.094290 1.817883 7 C 2.950788 2.200004 3.584001 3.581362 2.387184 8 C 3.085886 2.751688 3.859535 3.320700 2.725747 9 H 3.716997 2.653119 4.385175 4.364136 2.560600 10 H 2.856987 2.316026 3.163597 3.697019 2.917152 11 H 3.911642 3.465016 4.797451 3.964736 3.105733 12 C 2.751927 3.086855 3.360488 2.725669 3.321118 13 C 2.199734 2.952185 2.387342 2.385325 3.581967 14 H 3.466600 3.913067 4.116129 3.107433 3.965340 15 H 2.654096 3.718922 2.591893 2.559279 4.364843 16 H 2.314265 2.858316 2.196843 2.914211 3.698093 6 7 8 9 10 6 H 0.000000 7 C 2.387538 0.000000 8 C 3.360390 1.357373 0.000000 9 H 2.589947 1.081911 2.136520 0.000000 10 H 2.199719 1.085038 2.149812 1.809876 0.000000 11 H 4.114442 2.133428 1.090140 2.489222 3.103527 12 C 3.861059 2.439123 1.439369 3.428974 2.756388 13 C 3.586656 2.853225 2.439123 3.927978 2.660301 14 H 4.799168 3.388120 2.164040 4.281390 3.827747 15 H 4.388518 3.928085 3.428933 4.997455 3.689169 16 H 3.166676 2.660495 2.756748 3.689216 2.067984 11 12 13 14 15 11 H 0.000000 12 C 2.164038 0.000000 13 C 3.388013 1.357386 0.000000 14 H 2.427909 1.090142 2.133479 0.000000 15 H 4.281162 2.136439 1.081949 2.489114 0.000000 16 H 3.828107 2.149991 1.085026 3.103614 1.809784 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 1.495223 -0.683649 -0.252624 2 6 0 1.500493 0.673350 -0.253731 3 1 0 1.953183 -1.260004 0.541003 4 1 0 1.275569 -1.255183 -1.145941 5 1 0 1.284771 1.245169 -1.147834 6 1 0 1.963116 1.247565 0.538743 7 6 0 -0.417499 1.427801 0.515768 8 6 0 -1.250446 0.724322 -0.292797 9 1 0 -0.301226 2.499452 0.423172 10 1 0 -0.028146 1.033263 1.448533 11 1 0 -1.820092 1.220995 -1.078434 12 6 0 -1.256229 -0.715035 -0.293000 13 6 0 -0.428277 -1.425403 0.514694 14 1 0 -1.830749 -1.206891 -1.078120 15 1 0 -0.320820 -2.497964 0.421525 16 1 0 -0.035191 -1.034709 1.447498 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3414226 3.7752755 2.4046739 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 143.6589898557 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=895192. 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) = 0.108693363528 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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=1.61D-02 Max=1.17D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.55D-03 Max=3.05D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.46D-04 Max=4.48D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.72D-05 Max=6.13D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.29D-05 Max=1.25D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.42D-06 Max=2.12D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.84D-07 Max=3.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 43 RMS=7.61D-08 Max=8.62D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.57D-08 Max=1.31D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=9.73D-09 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 -- -1.05885 -0.95763 -0.93318 -0.80523 -0.75247 Alpha occ. eigenvalues -- -0.66016 -0.62068 -0.58882 -0.53648 -0.51500 Alpha occ. eigenvalues -- -0.50735 -0.46089 -0.45555 -0.43933 -0.42894 Alpha occ. eigenvalues -- -0.33489 -0.33319 Alpha virt. eigenvalues -- 0.01648 0.03774 0.09278 0.17703 0.19505 Alpha virt. eigenvalues -- 0.20994 0.21516 0.21692 0.21981 0.22192 Alpha virt. eigenvalues -- 0.22881 0.23615 0.23708 0.23880 0.24631 Alpha virt. eigenvalues -- 0.24632 0.24904 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.287467 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.287515 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.861582 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.854499 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854539 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861558 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 4.281779 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.142370 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862018 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847312 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862936 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142247 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 C 4.281952 0.000000 0.000000 0.000000 14 H 0.000000 0.862948 0.000000 0.000000 15 H 0.000000 0.000000 0.862018 0.000000 16 H 0.000000 0.000000 0.000000 0.847259 Mulliken charges: 1 1 C -0.287467 2 C -0.287515 3 H 0.138418 4 H 0.145501 5 H 0.145461 6 H 0.138442 7 C -0.281779 8 C -0.142370 9 H 0.137982 10 H 0.152688 11 H 0.137064 12 C -0.142247 13 C -0.281952 14 H 0.137052 15 H 0.137982 16 H 0.152741 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003548 2 C -0.003612 7 C 0.008891 8 C -0.005307 12 C -0.005195 13 C 0.008771 APT charges: 1 1 C -0.287467 2 C -0.287515 3 H 0.138418 4 H 0.145501 5 H 0.145461 6 H 0.138442 7 C -0.281779 8 C -0.142370 9 H 0.137982 10 H 0.152688 11 H 0.137064 12 C -0.142247 13 C -0.281952 14 H 0.137052 15 H 0.137982 16 H 0.152741 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003548 2 C -0.003612 7 C 0.008891 8 C -0.005307 12 C -0.005195 13 C 0.008771 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3250 Y= -0.0014 Z= 0.1335 Tot= 0.3514 N-N= 1.436589898557D+02 E-N=-2.452983699220D+02 KE=-2.102495645066D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 40.155 0.070 57.005 12.433 -0.054 25.920 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 0.017638127 0.006793313 -0.007084537 2 6 0.017470934 -0.006933904 -0.007025253 3 1 -0.000007915 -0.000008967 0.000001356 4 1 0.000019725 -0.000010361 -0.000010435 5 1 0.000006364 0.000004903 0.000007077 6 1 -0.000029535 0.000004809 0.000007624 7 6 -0.017495449 0.006896664 0.007060771 8 6 0.000004382 -0.000031999 -0.000020158 9 1 0.000005676 0.000003586 -0.000010500 10 1 0.000000863 0.000017972 -0.000000631 11 1 -0.000010423 0.000009379 0.000009406 12 6 0.000009876 0.000043386 -0.000008604 13 6 -0.017628279 -0.006785393 0.007085304 14 1 0.000015408 -0.000012011 -0.000003977 15 1 0.000026466 0.000010596 -0.000018690 16 1 -0.000026220 -0.000001973 0.000011246 ------------------------------------------------------------------- Cartesian Forces: Max 0.017638127 RMS 0.005810599 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016416795 RMS 0.002496524 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01854 0.00171 0.00618 0.00859 0.01017 Eigenvalues --- 0.01178 0.01342 0.01510 0.01624 0.01882 Eigenvalues --- 0.02106 0.02337 0.02537 0.02658 0.03095 Eigenvalues --- 0.03404 0.04075 0.04330 0.04606 0.05444 Eigenvalues --- 0.05859 0.06011 0.06637 0.08125 0.09252 Eigenvalues --- 0.10757 0.10970 0.12159 0.21790 0.22640 Eigenvalues --- 0.25018 0.26079 0.26443 0.27083 0.27231 Eigenvalues --- 0.27335 0.27689 0.27910 0.40348 0.60230 Eigenvalues --- 0.61670 0.69331 Eigenvectors required to have negative eigenvalues: R4 R8 D44 D35 D47 1 0.52790 0.49100 -0.24524 0.21336 -0.19451 D6 D1 D34 A26 R9 1 -0.18006 0.17473 0.16665 0.15995 0.13796 RFO step: Lambda0=1.321222162D-02 Lambda=-3.67206967D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.650 Iteration 1 RMS(Cart)= 0.02587673 RMS(Int)= 0.00146400 Iteration 2 RMS(Cart)= 0.00114803 RMS(Int)= 0.00085291 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00085290 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56438 -0.00104 0.00000 0.02838 0.02818 2.59256 R2 2.04558 0.00000 0.00000 0.00070 0.00070 2.04629 R3 2.04660 0.00001 0.00000 0.00099 0.00099 2.04758 R4 4.15689 0.01642 0.00000 -0.15207 -0.15195 4.00495 R5 4.37333 0.00345 0.00000 0.00048 0.00017 4.37350 R6 2.04661 0.00000 0.00000 0.00109 0.00109 2.04770 R7 2.04559 -0.00113 0.00000 0.00021 0.00027 2.04585 R8 4.15741 0.01460 0.00000 -0.15656 -0.15671 4.00069 R9 4.37665 0.00381 0.00000 -0.00896 -0.00912 4.36754 R10 4.15687 0.00183 0.00000 0.07388 0.07372 4.23059 R11 2.56506 0.00067 0.00000 0.02449 0.02455 2.58961 R12 2.04452 0.00001 0.00000 0.00132 0.00132 2.04583 R13 2.05042 -0.00005 0.00000 -0.00007 0.00051 2.05094 R14 2.06007 0.00000 0.00000 -0.00105 -0.00105 2.05901 R15 2.72001 0.00101 0.00000 -0.03321 -0.03301 2.68700 R16 2.56509 0.00041 0.00000 0.02426 0.02440 2.58949 R17 2.06007 0.00000 0.00000 -0.00106 -0.00106 2.05901 R18 2.04459 -0.00001 0.00000 0.00122 0.00122 2.04581 R19 2.05040 -0.00078 0.00000 -0.00012 0.00039 2.05079 A1 2.13104 0.00072 0.00000 -0.01330 -0.01476 2.11627 A2 2.12685 -0.00063 0.00000 -0.01701 -0.01914 2.10771 A3 1.91865 -0.00138 0.00000 0.00007 -0.00028 1.91837 A4 1.72628 -0.00008 0.00000 -0.00376 -0.00261 1.72367 A5 1.99277 -0.00002 0.00000 0.00042 -0.00314 1.98963 A6 1.50541 0.00023 0.00000 0.04827 0.04880 1.55421 A7 1.22431 0.00035 0.00000 0.04494 0.04481 1.26912 A8 1.50317 0.00099 0.00000 0.06471 0.06577 1.56894 A9 1.97336 -0.00015 0.00000 0.06885 0.06860 2.04196 A10 2.12690 -0.00066 0.00000 -0.01711 -0.01922 2.10768 A11 2.13119 0.00086 0.00000 -0.01297 -0.01400 2.11719 A12 1.91692 -0.00056 0.00000 0.00295 0.00273 1.91966 A13 1.72363 0.00055 0.00000 -0.00003 0.00078 1.72441 A14 1.99264 -0.00004 0.00000 0.00102 -0.00259 1.99004 A15 1.50479 0.00072 0.00000 0.06146 0.06244 1.56724 A16 1.97498 -0.00020 0.00000 0.06620 0.06607 2.04105 A17 1.50536 -0.00075 0.00000 0.04553 0.04579 1.55115 A18 1.72025 0.00314 0.00000 0.03264 0.03298 1.75323 A19 1.78856 -0.00014 0.00000 -0.01131 -0.01154 1.77703 A20 2.12741 -0.00023 0.00000 -0.01357 -0.01403 2.11339 A21 2.14580 0.00090 0.00000 -0.00979 -0.01268 2.13312 A22 1.97706 -0.00030 0.00000 -0.00072 -0.00200 1.97506 A23 2.11044 -0.00011 0.00000 -0.00790 -0.00773 2.10271 A24 2.11860 0.00021 0.00000 -0.01296 -0.01352 2.10507 A25 2.04137 -0.00001 0.00000 0.01731 0.01746 2.05883 A26 1.50461 0.00507 0.00000 -0.06352 -0.06294 1.44166 A27 2.11858 -0.00005 0.00000 -0.01304 -0.01352 2.10506 A28 2.04137 0.00013 0.00000 0.01735 0.01747 2.05884 A29 2.11050 -0.00001 0.00000 -0.00789 -0.00778 2.10272 A30 1.72069 0.00317 0.00000 0.03078 0.03107 1.75176 A31 1.78994 -0.00036 0.00000 -0.01492 -0.01505 1.77489 A32 2.12720 -0.00005 0.00000 -0.01232 -0.01272 2.11448 A33 2.14610 0.00090 0.00000 -0.00960 -0.01166 2.13444 A34 1.97687 -0.00021 0.00000 -0.00145 -0.00331 1.97355 D1 2.85507 0.00024 0.00000 -0.12888 -0.12828 2.72679 D2 0.00030 -0.00047 0.00000 -0.00336 -0.00336 -0.00306 D3 -1.71524 0.00047 0.00000 -0.05708 -0.05664 -1.77189 D4 -1.25782 0.00004 0.00000 -0.05154 -0.05170 -1.30952 D5 0.00057 -0.00006 0.00000 0.00018 0.00019 0.00077 D6 -2.85419 -0.00077 0.00000 0.12570 0.12511 -2.72908 D7 1.71345 0.00016 0.00000 0.07197 0.07183 1.78528 D8 2.17088 -0.00026 0.00000 0.07752 0.07677 2.24764 D9 -1.71140 -0.00008 0.00000 -0.07380 -0.07362 -1.78502 D10 1.71702 -0.00080 0.00000 0.05172 0.05130 1.76831 D11 0.00147 0.00014 0.00000 -0.00201 -0.00199 -0.00052 D12 0.45890 -0.00028 0.00000 0.00354 0.00295 0.46185 D13 -2.16983 0.00059 0.00000 -0.07758 -0.07688 -2.24670 D14 1.25859 -0.00013 0.00000 0.04794 0.04804 1.30663 D15 -0.45695 0.00081 0.00000 -0.00579 -0.00524 -0.46220 D16 0.00047 0.00039 0.00000 -0.00024 -0.00030 0.00017 D17 0.90750 -0.00151 0.00000 -0.00173 -0.00161 0.90589 D18 3.09806 -0.00047 0.00000 -0.00845 -0.00891 3.08915 D19 3.05196 -0.00086 0.00000 0.00277 0.00218 3.05413 D20 -1.04066 0.00017 0.00000 -0.00395 -0.00512 -1.04578 D21 -1.23159 -0.00101 0.00000 -0.00851 -0.00774 -1.23933 D22 0.95897 0.00003 0.00000 -0.01522 -0.01503 0.94394 D23 -0.91032 0.00140 0.00000 0.00595 0.00571 -0.90462 D24 -3.10048 0.00051 0.00000 0.01211 0.01243 -3.08806 D25 1.22919 0.00088 0.00000 0.01173 0.01095 1.24013 D26 -0.96097 -0.00001 0.00000 0.01789 0.01766 -0.94331 D27 -3.05466 0.00085 0.00000 0.00181 0.00181 -3.05285 D28 1.03836 -0.00005 0.00000 0.00796 0.00853 1.04690 D29 0.92012 0.00132 0.00000 -0.03995 -0.04132 0.87880 D30 -1.91119 -0.00171 0.00000 0.00041 0.00061 -1.91058 D31 1.05410 -0.00113 0.00000 -0.02215 -0.02164 1.03246 D32 0.01828 0.00029 0.00000 0.00455 0.00420 0.02248 D33 2.98356 0.00087 0.00000 -0.01801 -0.01805 2.96552 D34 2.86858 0.00183 0.00000 -0.09987 -0.09980 2.76879 D35 -0.44932 0.00242 0.00000 -0.12242 -0.12204 -0.57136 D36 2.06283 -0.00028 0.00000 0.07961 0.07923 2.14207 D37 -1.34742 0.00113 0.00000 -0.01851 -0.01895 -1.36638 D38 -0.00083 -0.00009 0.00000 0.00291 0.00289 0.00206 D39 -2.97311 -0.00056 0.00000 0.02716 0.02717 -2.94594 D40 2.97113 0.00046 0.00000 -0.02109 -0.02115 2.94998 D41 -0.00115 0.00000 0.00000 0.00316 0.00312 0.00197 D42 -1.05214 0.00145 0.00000 0.01815 0.01761 -1.03454 D43 -2.98354 -0.00038 0.00000 0.01935 0.01920 -2.96435 D44 0.44981 -0.00314 0.00000 0.12064 0.12026 0.57006 D45 1.91347 0.00195 0.00000 -0.00467 -0.00488 1.90859 D46 -0.01793 0.00012 0.00000 -0.00347 -0.00328 -0.02122 D47 -2.86777 -0.00264 0.00000 0.09781 0.09778 -2.76999 Item Value Threshold Converged? Maximum Force 0.016417 0.000450 NO RMS Force 0.002497 0.000300 NO Maximum Displacement 0.078588 0.001800 NO RMS Displacement 0.026034 0.001200 NO Predicted change in Energy= 5.273020D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.454523 -0.691634 -0.237271 2 6 0 1.459333 0.680280 -0.236804 3 1 0 1.960656 -1.255486 0.536331 4 1 0 1.299228 -1.244993 -1.155814 5 1 0 1.307208 1.235349 -1.154922 6 1 0 1.966653 1.240781 0.538134 7 6 0 -0.385787 1.410176 0.501297 8 6 0 -1.262512 0.715852 -0.290641 9 1 0 -0.260632 2.479970 0.392121 10 1 0 -0.059965 1.038663 1.467584 11 1 0 -1.836148 1.229094 -1.061819 12 6 0 -1.267888 -0.706035 -0.290965 13 6 0 -0.398111 -1.407276 0.502425 14 1 0 -1.843858 -1.214592 -1.063504 15 1 0 -0.279229 -2.477763 0.393167 16 1 0 -0.069791 -1.039306 1.469137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371922 0.000000 3 H 1.082848 2.143887 0.000000 4 H 1.083533 2.139366 1.816852 0.000000 5 H 2.139403 1.083597 3.080842 2.480354 0.000000 6 H 2.144238 1.082619 2.496274 3.081231 1.816958 7 C 2.889607 2.117076 3.551447 3.554604 2.374838 8 C 3.060415 2.722610 3.867669 3.340052 2.760492 9 H 3.660186 2.567628 4.348395 4.324883 2.529929 10 H 2.862539 2.311200 3.195818 3.734261 2.964015 11 H 3.898409 3.441227 4.810711 3.995063 3.144740 12 C 2.722978 3.059826 3.377840 2.761978 3.338639 13 C 2.119326 2.890406 2.363888 2.378455 3.555049 14 H 3.440271 3.896799 4.127404 3.144588 3.992465 15 H 2.567801 3.659603 2.555688 2.531914 4.324414 16 H 2.314354 2.864513 2.244899 2.967639 3.735755 6 7 8 9 10 6 H 0.000000 7 C 2.358819 0.000000 8 C 3.374896 1.370364 0.000000 9 H 2.552980 1.082609 2.140569 0.000000 10 H 2.238729 1.085308 2.154456 1.809491 0.000000 11 H 4.125686 2.140017 1.089584 2.482113 3.096607 12 C 3.865198 2.425723 1.421898 3.410542 2.756001 13 C 3.550435 2.817480 2.425658 3.891240 2.651130 14 H 4.807712 3.385851 2.159143 4.274955 3.829601 15 H 4.346558 3.890902 3.410809 4.957768 3.683435 16 H 3.195727 2.652647 2.756807 3.685335 2.077993 11 12 13 14 15 11 H 0.000000 12 C 2.159135 0.000000 13 C 3.386039 1.370298 0.000000 14 H 2.443699 1.089582 2.139964 0.000000 15 H 4.275719 2.141145 1.082595 2.483053 0.000000 16 H 3.830326 2.155101 1.085231 3.097145 1.808516 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 1.459181 -0.686360 -0.253640 2 6 0 1.459086 0.685562 -0.252935 3 1 0 1.975349 -1.248529 0.514537 4 1 0 1.296322 -1.240112 -1.170634 5 1 0 1.295432 1.240241 -1.169304 6 1 0 1.972430 1.247743 0.516802 7 6 0 -0.380857 1.408718 0.504472 8 6 0 -1.263282 0.711396 -0.278449 9 1 0 -0.260675 2.478972 0.394225 10 1 0 -0.043673 1.038207 1.467240 11 1 0 -1.846743 1.222714 -1.043512 12 6 0 -1.263571 -0.710502 -0.279016 13 6 0 -0.383084 -1.408760 0.505136 14 1 0 -1.845723 -1.220985 -1.045630 15 1 0 -0.261514 -2.478795 0.394422 16 1 0 -0.046045 -1.039784 1.468457 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4151493 3.8646620 2.4529061 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 144.1433663629 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: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\REAL TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000010 -0.005363 -0.001697 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.113033236876 A.U. after 15 cycles NFock= 14 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 0.005312864 -0.003476782 -0.002397957 2 6 0.005072697 0.003487284 -0.002512517 3 1 -0.000039003 -0.000154065 0.000325684 4 1 -0.000502685 -0.000375146 -0.000042496 5 1 -0.000373735 0.000358759 -0.000093518 6 1 0.000265477 0.000136284 0.000327855 7 6 -0.002125700 0.005114451 0.004647204 8 6 -0.002113436 -0.006180812 -0.003271776 9 1 -0.000125752 0.000189524 0.000149789 10 1 -0.000294191 -0.000175829 0.000566291 11 1 -0.000352680 -0.000098353 0.000164483 12 6 -0.002012538 0.006144721 -0.003137021 13 6 -0.001805446 -0.005177476 0.004492154 14 1 -0.000382686 0.000098150 0.000190325 15 1 -0.000240972 -0.000195203 0.000095808 16 1 -0.000282214 0.000304493 0.000495691 ------------------------------------------------------------------- Cartesian Forces: Max 0.006180812 RMS 0.002500836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005615428 RMS 0.001171677 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- -0.04074 0.00171 0.00628 0.00859 0.01021 Eigenvalues --- 0.01205 0.01349 0.01512 0.01626 0.01882 Eigenvalues --- 0.02105 0.02330 0.02620 0.02678 0.03096 Eigenvalues --- 0.03401 0.04077 0.04389 0.04690 0.05439 Eigenvalues --- 0.05856 0.06097 0.06621 0.08101 0.09295 Eigenvalues --- 0.10752 0.10965 0.12154 0.21763 0.22620 Eigenvalues --- 0.25004 0.26079 0.26441 0.27080 0.27228 Eigenvalues --- 0.27330 0.27688 0.27909 0.40107 0.60221 Eigenvalues --- 0.61659 0.68925 Eigenvectors required to have negative eigenvalues: R4 R8 D44 D35 D47 1 0.54252 0.50225 -0.23511 0.20017 -0.19941 D34 A26 D6 D1 R9 1 0.16756 0.16724 -0.16564 0.16028 0.12891 RFO step: Lambda0=4.348584920D-04 Lambda=-4.93571594D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00958929 RMS(Int)= 0.00018157 Iteration 2 RMS(Cart)= 0.00012865 RMS(Int)= 0.00009863 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59256 0.00562 0.00000 0.02033 0.02031 2.61287 R2 2.04629 0.00029 0.00000 0.00034 0.00034 2.04663 R3 2.04758 0.00030 0.00000 -0.00009 -0.00009 2.04749 R4 4.00495 0.00412 0.00000 -0.03463 -0.03462 3.97032 R5 4.37350 0.00144 0.00000 0.03137 0.03128 4.40478 R6 2.04770 0.00032 0.00000 -0.00013 -0.00013 2.04757 R7 2.04585 0.00019 0.00000 0.00072 0.00071 2.04657 R8 4.00069 0.00365 0.00000 -0.03343 -0.03342 3.96728 R9 4.36754 0.00134 0.00000 0.03864 0.03848 4.40601 R10 4.23059 0.00082 0.00000 0.07781 0.07790 4.30848 R11 2.58961 0.00513 0.00000 0.01874 0.01876 2.60837 R12 2.04583 0.00016 0.00000 -0.00057 -0.00057 2.04527 R13 2.05094 0.00014 0.00000 0.00051 0.00069 2.05162 R14 2.05901 0.00002 0.00000 0.00021 0.00021 2.05922 R15 2.68700 -0.00278 0.00000 -0.02456 -0.02454 2.66245 R16 2.58949 0.00501 0.00000 0.01868 0.01868 2.60817 R17 2.05901 0.00002 0.00000 0.00025 0.00025 2.05926 R18 2.04581 0.00016 0.00000 -0.00069 -0.00069 2.04512 R19 2.05079 -0.00001 0.00000 0.00085 0.00100 2.05179 A1 2.11627 0.00030 0.00000 -0.00816 -0.00824 2.10804 A2 2.10771 -0.00008 0.00000 -0.00369 -0.00384 2.10387 A3 1.91837 -0.00051 0.00000 0.00108 0.00108 1.91945 A4 1.72367 -0.00018 0.00000 -0.00143 -0.00136 1.72231 A5 1.98963 -0.00008 0.00000 0.00163 0.00143 1.99106 A6 1.55421 0.00007 0.00000 0.01485 0.01482 1.56902 A7 1.26912 0.00011 0.00000 0.01729 0.01741 1.28653 A8 1.56894 0.00011 0.00000 0.01131 0.01144 1.58038 A9 2.04196 -0.00014 0.00000 0.00978 0.00971 2.05167 A10 2.10768 -0.00010 0.00000 -0.00381 -0.00397 2.10371 A11 2.11719 0.00035 0.00000 -0.00917 -0.00930 2.10789 A12 1.91966 -0.00038 0.00000 -0.00130 -0.00131 1.91835 A13 1.72441 -0.00003 0.00000 -0.00217 -0.00206 1.72235 A14 1.99004 -0.00008 0.00000 0.00103 0.00076 1.99080 A15 1.56724 0.00011 0.00000 0.01362 0.01376 1.58100 A16 2.04105 -0.00010 0.00000 0.01093 0.01084 2.05189 A17 1.55115 -0.00017 0.00000 0.01980 0.01979 1.57094 A18 1.75323 0.00032 0.00000 -0.00702 -0.00704 1.74620 A19 1.77703 0.00011 0.00000 0.00297 0.00292 1.77995 A20 2.11339 0.00019 0.00000 -0.00486 -0.00493 2.10845 A21 2.13312 0.00015 0.00000 -0.00830 -0.00844 2.12468 A22 1.97506 -0.00015 0.00000 0.00200 0.00166 1.97671 A23 2.10271 -0.00009 0.00000 -0.00659 -0.00661 2.09610 A24 2.10507 0.00056 0.00000 0.00034 0.00033 2.10540 A25 2.05883 -0.00037 0.00000 0.00799 0.00798 2.06681 A26 1.44166 0.00117 0.00000 -0.03235 -0.03233 1.40933 A27 2.10506 0.00056 0.00000 0.00046 0.00043 2.10549 A28 2.05884 -0.00037 0.00000 0.00794 0.00794 2.06678 A29 2.10272 -0.00009 0.00000 -0.00662 -0.00663 2.09609 A30 1.75176 0.00029 0.00000 -0.00680 -0.00682 1.74494 A31 1.77489 0.00019 0.00000 0.00672 0.00670 1.78159 A32 2.11448 0.00020 0.00000 -0.00551 -0.00557 2.10891 A33 2.13444 0.00000 0.00000 -0.00950 -0.00971 2.12473 A34 1.97355 0.00002 0.00000 0.00369 0.00337 1.97692 D1 2.72679 0.00032 0.00000 -0.03079 -0.03073 2.69606 D2 -0.00306 -0.00015 0.00000 0.00340 0.00338 0.00033 D3 -1.77189 0.00015 0.00000 -0.01633 -0.01619 -1.78808 D4 -1.30952 0.00010 0.00000 -0.02058 -0.02066 -1.33018 D5 0.00077 -0.00005 0.00000 -0.00199 -0.00198 -0.00122 D6 -2.72908 -0.00052 0.00000 0.03219 0.03213 -2.69695 D7 1.78528 -0.00022 0.00000 0.01247 0.01255 1.79783 D8 2.24764 -0.00027 0.00000 0.00822 0.00809 2.25573 D9 -1.78502 0.00021 0.00000 -0.01521 -0.01529 -1.80032 D10 1.76831 -0.00027 0.00000 0.01897 0.01882 1.78714 D11 -0.00052 0.00004 0.00000 -0.00076 -0.00075 -0.00127 D12 0.46185 -0.00002 0.00000 -0.00500 -0.00522 0.45663 D13 -2.24670 0.00035 0.00000 -0.01138 -0.01124 -2.25794 D14 1.30663 -0.00013 0.00000 0.02280 0.02288 1.32951 D15 -0.46220 0.00018 0.00000 0.00308 0.00330 -0.45890 D16 0.00017 0.00012 0.00000 -0.00117 -0.00117 -0.00100 D17 0.90589 -0.00064 0.00000 0.00406 0.00407 0.90996 D18 3.08915 -0.00024 0.00000 -0.00203 -0.00212 3.08703 D19 3.05413 -0.00039 0.00000 0.00169 0.00168 3.05582 D20 -1.04578 0.00001 0.00000 -0.00440 -0.00452 -1.05030 D21 -1.23933 -0.00048 0.00000 0.00296 0.00302 -1.23630 D22 0.94394 -0.00008 0.00000 -0.00313 -0.00318 0.94076 D23 -0.90462 0.00060 0.00000 -0.00349 -0.00349 -0.90810 D24 -3.08806 0.00022 0.00000 0.00340 0.00349 -3.08456 D25 1.24013 0.00045 0.00000 -0.00206 -0.00215 1.23799 D26 -0.94331 0.00008 0.00000 0.00483 0.00483 -0.93847 D27 -3.05285 0.00037 0.00000 -0.00160 -0.00153 -3.05437 D28 1.04690 -0.00001 0.00000 0.00529 0.00545 1.05235 D29 0.87880 0.00022 0.00000 -0.01674 -0.01661 0.86220 D30 -1.91058 -0.00053 0.00000 -0.00396 -0.00392 -1.91449 D31 1.03246 0.00006 0.00000 0.00725 0.00727 1.03972 D32 0.02248 -0.00008 0.00000 -0.00736 -0.00736 0.01512 D33 2.96552 0.00051 0.00000 0.00385 0.00383 2.96934 D34 2.76879 0.00049 0.00000 -0.04129 -0.04127 2.72751 D35 -0.57136 0.00107 0.00000 -0.03009 -0.03009 -0.60145 D36 2.14207 -0.00049 0.00000 0.00972 0.00973 2.15180 D37 -1.36638 0.00010 0.00000 -0.02298 -0.02301 -1.38939 D38 0.00206 0.00000 0.00000 -0.00256 -0.00257 -0.00050 D39 -2.94594 -0.00062 0.00000 -0.01213 -0.01219 -2.95813 D40 2.94998 0.00060 0.00000 0.00676 0.00683 2.95680 D41 0.00197 -0.00002 0.00000 -0.00280 -0.00280 -0.00083 D42 -1.03454 0.00002 0.00000 -0.00362 -0.00362 -1.03816 D43 -2.96435 -0.00051 0.00000 -0.00478 -0.00476 -2.96911 D44 0.57006 -0.00120 0.00000 0.02958 0.02958 0.59964 D45 1.90859 0.00063 0.00000 0.00782 0.00780 1.91639 D46 -0.02122 0.00010 0.00000 0.00666 0.00666 -0.01456 D47 -2.76999 -0.00059 0.00000 0.04103 0.04100 -2.72899 Item Value Threshold Converged? Maximum Force 0.005615 0.000450 NO RMS Force 0.001172 0.000300 NO Maximum Displacement 0.042186 0.001800 NO RMS Displacement 0.009599 0.001200 NO Predicted change in Energy=-3.094969D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.443950 -0.696012 -0.238516 2 6 0 1.449608 0.686644 -0.237464 3 1 0 1.968831 -1.253007 0.527781 4 1 0 1.294872 -1.245316 -1.160460 5 1 0 1.306138 1.238424 -1.158871 6 1 0 1.979306 1.238005 0.529545 7 6 0 -0.376805 1.408604 0.504453 8 6 0 -1.255935 0.708656 -0.297050 9 1 0 -0.257253 2.478549 0.393480 10 1 0 -0.082288 1.043608 1.483595 11 1 0 -1.830345 1.229348 -1.062794 12 6 0 -1.261708 -0.700242 -0.296549 13 6 0 -0.388055 -1.406853 0.504910 14 1 0 -1.841022 -1.216737 -1.061471 15 1 0 -0.276921 -2.477716 0.394803 16 1 0 -0.088691 -1.042874 1.483062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382669 0.000000 3 H 1.083030 2.148823 0.000000 4 H 1.083485 2.146704 1.817811 0.000000 5 H 2.146646 1.083529 3.080776 2.483766 0.000000 6 H 2.148708 1.082996 2.491035 3.080820 1.817664 7 C 2.880375 2.099393 3.547778 3.551019 2.372320 8 C 3.043994 2.706289 3.863623 3.327176 2.754561 9 H 3.656686 2.553897 4.347183 4.323309 2.528220 10 H 2.884675 2.331560 3.224146 3.758560 2.991372 11 H 3.886831 3.425462 4.808925 3.987542 3.137967 12 C 2.706283 3.046010 3.379564 2.753099 3.331044 13 C 2.101004 2.882856 2.362013 2.373141 3.554708 14 H 3.426287 3.889742 4.128197 3.137586 3.992733 15 H 2.556747 3.659760 2.561444 2.531439 4.327779 16 H 2.330908 2.884061 2.278182 2.990558 3.758946 6 7 8 9 10 6 H 0.000000 7 C 2.362412 0.000000 8 C 3.380866 1.380292 0.000000 9 H 2.561183 1.082308 2.146328 0.000000 10 H 2.279950 1.085671 2.158782 1.810530 0.000000 11 H 4.129050 2.145035 1.089693 2.481100 3.094237 12 C 3.865669 2.423198 1.408909 3.404377 2.756983 13 C 3.549687 2.815480 2.423166 3.889200 2.656328 14 H 4.811652 3.389464 2.152627 4.275553 3.831406 15 H 4.349172 3.889150 3.404423 4.956305 3.690945 16 H 3.223075 2.655265 2.756650 3.689990 2.086492 11 12 13 14 15 11 H 0.000000 12 C 2.152626 0.000000 13 C 3.389315 1.380183 0.000000 14 H 2.446109 1.089715 2.144949 0.000000 15 H 4.275517 2.146436 1.082230 2.481373 0.000000 16 H 3.831154 2.158792 1.085763 3.094437 1.810666 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 1.440777 -0.704018 -0.254842 2 6 0 1.454237 0.678584 -0.253529 3 1 0 1.970958 -1.264187 0.505470 4 1 0 1.278416 -1.252201 -1.175207 5 1 0 1.303692 1.231436 -1.173163 6 1 0 1.995487 1.226726 0.507700 7 6 0 -0.359758 1.410598 0.508722 8 6 0 -1.251633 0.715850 -0.283168 9 1 0 -0.235415 2.479886 0.396683 10 1 0 -0.056488 1.043660 1.484460 11 1 0 -1.831537 1.239995 -1.042387 12 6 0 -1.265338 -0.692993 -0.282932 13 6 0 -0.386867 -1.404751 0.508646 14 1 0 -1.855980 -1.205992 -1.041517 15 1 0 -0.282993 -2.476190 0.397065 16 1 0 -0.074652 -1.042753 1.483510 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4090249 3.8935302 2.4688045 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 144.1891411184 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: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\REAL TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000060 -0.000348 0.004495 Ang= -0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112753624011 A.U. after 14 cycles NFock= 13 Conv=0.62D-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 -0.003070486 -0.005172197 0.001360014 2 6 -0.003163281 0.005092548 0.001347575 3 1 0.000378700 0.000020004 -0.000043944 4 1 0.000233485 0.000011813 -0.000224953 5 1 0.000220511 -0.000015632 -0.000226166 6 1 0.000363269 -0.000004930 -0.000004494 7 6 0.005422843 0.000718391 0.000528332 8 6 -0.002251308 -0.003230971 -0.002153191 9 1 -0.000099838 0.000090573 0.000113478 10 1 -0.000309159 -0.000018688 0.000244469 11 1 -0.000238917 0.000032663 0.000157831 12 6 -0.002248337 0.003236155 -0.002168544 13 6 0.005437585 -0.000614946 0.000598769 14 1 -0.000229833 -0.000029308 0.000148255 15 1 -0.000075315 -0.000078828 0.000089785 16 1 -0.000369921 -0.000036647 0.000232785 ------------------------------------------------------------------- Cartesian Forces: Max 0.005437585 RMS 0.001924117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004070772 RMS 0.000779009 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07605 0.00172 0.00776 0.00903 0.01026 Eigenvalues --- 0.01302 0.01414 0.01520 0.01686 0.01915 Eigenvalues --- 0.02105 0.02383 0.02645 0.02837 0.03235 Eigenvalues --- 0.03404 0.04100 0.04417 0.04794 0.05442 Eigenvalues --- 0.05849 0.06257 0.06625 0.08094 0.09319 Eigenvalues --- 0.10755 0.10968 0.12153 0.21733 0.22597 Eigenvalues --- 0.24991 0.26078 0.26439 0.27077 0.27226 Eigenvalues --- 0.27320 0.27688 0.27907 0.39663 0.60219 Eigenvalues --- 0.61631 0.67889 Eigenvectors required to have negative eigenvalues: R4 R8 D44 D47 D35 1 0.54325 0.49685 -0.22858 -0.21192 0.19378 A26 D34 D6 D1 R15 1 0.18309 0.17922 -0.15491 0.14666 0.13283 RFO step: Lambda0=3.345363866D-04 Lambda=-9.77969388D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00484261 RMS(Int)= 0.00003646 Iteration 2 RMS(Cart)= 0.00002802 RMS(Int)= 0.00002027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61287 0.00407 0.00000 -0.00240 -0.00240 2.61046 R2 2.04663 0.00014 0.00000 -0.00033 -0.00033 2.04630 R3 2.04749 0.00015 0.00000 -0.00023 -0.00023 2.04726 R4 3.97032 -0.00254 0.00000 0.02821 0.02821 3.99853 R5 4.40478 -0.00041 0.00000 0.00267 0.00266 4.40743 R6 2.04757 0.00016 0.00000 -0.00028 -0.00028 2.04729 R7 2.04657 0.00029 0.00000 -0.00017 -0.00018 2.04638 R8 3.96728 -0.00223 0.00000 0.03017 0.03019 3.99746 R9 4.40601 -0.00061 0.00000 -0.00269 -0.00271 4.40330 R10 4.30848 -0.00011 0.00000 -0.01652 -0.01653 4.29195 R11 2.60837 0.00364 0.00000 -0.00174 -0.00174 2.60663 R12 2.04527 0.00007 0.00000 -0.00062 -0.00062 2.04465 R13 2.05162 0.00019 0.00000 -0.00027 -0.00023 2.05140 R14 2.05922 0.00003 0.00000 0.00008 0.00008 2.05930 R15 2.66245 -0.00141 0.00000 0.00416 0.00415 2.66661 R16 2.60817 0.00368 0.00000 -0.00155 -0.00156 2.60661 R17 2.05926 0.00003 0.00000 0.00005 0.00005 2.05931 R18 2.04512 0.00006 0.00000 -0.00053 -0.00053 2.04459 R19 2.05179 0.00023 0.00000 -0.00039 -0.00037 2.05142 A1 2.10804 -0.00013 0.00000 0.00227 0.00224 2.11028 A2 2.10387 0.00002 0.00000 0.00221 0.00216 2.10604 A3 1.91945 0.00000 0.00000 -0.00171 -0.00171 1.91774 A4 1.72231 -0.00017 0.00000 -0.00124 -0.00122 1.72109 A5 1.99106 0.00004 0.00000 0.00186 0.00180 1.99287 A6 1.56902 0.00015 0.00000 -0.00512 -0.00512 1.56390 A7 1.28653 0.00015 0.00000 -0.00443 -0.00442 1.28211 A8 1.58038 0.00004 0.00000 -0.00829 -0.00827 1.57212 A9 2.05167 0.00018 0.00000 -0.00866 -0.00867 2.04300 A10 2.10371 0.00002 0.00000 0.00231 0.00226 2.10598 A11 2.10789 -0.00017 0.00000 0.00226 0.00223 2.11012 A12 1.91835 0.00002 0.00000 0.00015 0.00015 1.91849 A13 1.72235 -0.00016 0.00000 -0.00025 -0.00021 1.72214 A14 1.99080 0.00006 0.00000 0.00246 0.00238 1.99318 A15 1.58100 0.00002 0.00000 -0.00928 -0.00925 1.57175 A16 2.05189 0.00017 0.00000 -0.00895 -0.00898 2.04291 A17 1.57094 0.00020 0.00000 -0.00767 -0.00767 1.56327 A18 1.74620 -0.00028 0.00000 -0.00163 -0.00165 1.74455 A19 1.77995 0.00008 0.00000 0.00303 0.00303 1.78298 A20 2.10845 0.00007 0.00000 0.00270 0.00269 2.11114 A21 2.12468 -0.00030 0.00000 0.00121 0.00115 2.12583 A22 1.97671 0.00005 0.00000 0.00169 0.00165 1.97837 A23 2.09610 0.00002 0.00000 0.00065 0.00065 2.09675 A24 2.10540 0.00003 0.00000 0.00206 0.00206 2.10746 A25 2.06681 -0.00004 0.00000 -0.00182 -0.00183 2.06498 A26 1.40933 -0.00074 0.00000 0.01412 0.01414 1.42348 A27 2.10549 0.00006 0.00000 0.00204 0.00203 2.10752 A28 2.06678 -0.00006 0.00000 -0.00188 -0.00188 2.06490 A29 2.09609 0.00001 0.00000 0.00066 0.00066 2.09675 A30 1.74494 -0.00024 0.00000 -0.00101 -0.00102 1.74392 A31 1.78159 0.00004 0.00000 0.00045 0.00045 1.78204 A32 2.10891 0.00002 0.00000 0.00234 0.00234 2.11124 A33 2.12473 -0.00032 0.00000 0.00075 0.00072 2.12545 A34 1.97692 0.00002 0.00000 0.00174 0.00170 1.97862 D1 2.69606 -0.00018 0.00000 0.01769 0.01770 2.71376 D2 0.00033 0.00004 0.00000 -0.00129 -0.00129 -0.00096 D3 -1.78808 -0.00014 0.00000 0.00720 0.00722 -1.78086 D4 -1.33018 -0.00008 0.00000 0.00699 0.00697 -1.32321 D5 -0.00122 -0.00001 0.00000 0.00059 0.00059 -0.00063 D6 -2.69695 0.00022 0.00000 -0.01839 -0.01839 -2.71534 D7 1.79783 0.00004 0.00000 -0.00990 -0.00989 1.78794 D8 2.25573 0.00010 0.00000 -0.01011 -0.01014 2.24559 D9 -1.80032 -0.00006 0.00000 0.01115 0.01114 -1.78917 D10 1.78714 0.00017 0.00000 -0.00782 -0.00784 1.77930 D11 -0.00127 -0.00001 0.00000 0.00066 0.00067 -0.00060 D12 0.45663 0.00005 0.00000 0.00046 0.00042 0.45705 D13 -2.25794 -0.00011 0.00000 0.01184 0.01186 -2.24609 D14 1.32951 0.00012 0.00000 -0.00713 -0.00712 1.32239 D15 -0.45890 -0.00007 0.00000 0.00135 0.00138 -0.45751 D16 -0.00100 -0.00001 0.00000 0.00115 0.00113 0.00014 D17 0.90996 0.00011 0.00000 -0.00153 -0.00153 0.90843 D18 3.08703 0.00005 0.00000 0.00079 0.00078 3.08781 D19 3.05582 0.00003 0.00000 -0.00167 -0.00168 3.05414 D20 -1.05030 -0.00003 0.00000 0.00065 0.00063 -1.04967 D21 -1.23630 0.00008 0.00000 0.00012 0.00013 -1.23618 D22 0.94076 0.00002 0.00000 0.00244 0.00244 0.94320 D23 -0.90810 -0.00009 0.00000 0.00093 0.00091 -0.90719 D24 -3.08456 -0.00008 0.00000 -0.00248 -0.00247 -3.08704 D25 1.23799 -0.00006 0.00000 -0.00058 -0.00061 1.23738 D26 -0.93847 -0.00005 0.00000 -0.00399 -0.00400 -0.94247 D27 -3.05437 0.00000 0.00000 0.00175 0.00175 -3.05263 D28 1.05235 0.00001 0.00000 -0.00166 -0.00164 1.05071 D29 0.86220 -0.00022 0.00000 0.00878 0.00875 0.87095 D30 -1.91449 0.00007 0.00000 -0.00598 -0.00597 -1.92047 D31 1.03972 0.00011 0.00000 -0.00062 -0.00061 1.03912 D32 0.01512 -0.00001 0.00000 -0.00227 -0.00227 0.01285 D33 2.96934 0.00003 0.00000 0.00309 0.00309 2.97243 D34 2.72751 -0.00051 0.00000 0.01376 0.01375 2.74126 D35 -0.60145 -0.00047 0.00000 0.01911 0.01911 -0.58234 D36 2.15180 0.00025 0.00000 -0.01106 -0.01105 2.14075 D37 -1.38939 -0.00020 0.00000 0.00410 0.00410 -1.38528 D38 -0.00050 0.00002 0.00000 0.00156 0.00156 0.00106 D39 -2.95813 -0.00003 0.00000 -0.00354 -0.00354 -2.96167 D40 2.95680 0.00006 0.00000 0.00708 0.00708 2.96388 D41 -0.00083 0.00001 0.00000 0.00198 0.00198 0.00115 D42 -1.03816 -0.00023 0.00000 -0.00246 -0.00247 -1.04063 D43 -2.96911 -0.00011 0.00000 -0.00327 -0.00327 -2.97238 D44 0.59964 0.00068 0.00000 -0.01724 -0.01724 0.58240 D45 1.91639 -0.00018 0.00000 0.00247 0.00246 1.91885 D46 -0.01456 -0.00007 0.00000 0.00165 0.00166 -0.01290 D47 -2.72899 0.00072 0.00000 -0.01231 -0.01231 -2.74130 Item Value Threshold Converged? Maximum Force 0.004071 0.000450 NO RMS Force 0.000779 0.000300 NO Maximum Displacement 0.018969 0.001800 NO RMS Displacement 0.004843 0.001200 NO Predicted change in Energy= 1.190460D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.453987 -0.696261 -0.239837 2 6 0 1.458988 0.685128 -0.239326 3 1 0 1.971577 -1.254678 0.530130 4 1 0 1.297725 -1.247927 -1.159034 5 1 0 1.307298 1.238542 -1.158258 6 1 0 1.979939 1.239090 0.531654 7 6 0 -0.382742 1.412302 0.505001 8 6 0 -1.258059 0.710249 -0.297251 9 1 0 -0.265382 2.482506 0.397423 10 1 0 -0.075323 1.041349 1.477785 11 1 0 -1.835933 1.229261 -1.061587 12 6 0 -1.262997 -0.700850 -0.297458 13 6 0 -0.393507 -1.409318 0.505471 14 1 0 -1.843636 -1.215509 -1.062652 15 1 0 -0.283469 -2.480252 0.397704 16 1 0 -0.084784 -1.040551 1.478690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381399 0.000000 3 H 1.082855 2.148873 0.000000 4 H 1.083364 2.146758 1.818625 0.000000 5 H 2.146737 1.083381 3.083515 2.486487 0.000000 6 H 2.148815 1.082900 2.493782 3.083682 1.818859 7 C 2.893855 2.115367 3.557559 3.559466 2.377574 8 C 3.055612 2.717781 3.869889 3.333040 2.757079 9 H 3.669726 2.570889 4.357538 4.333819 2.537895 10 H 2.882413 2.330124 3.218632 3.752181 2.983161 11 H 3.899549 3.439288 4.816704 3.995718 3.144731 12 C 2.717599 3.055081 3.384389 2.756611 3.332962 13 C 2.115932 2.893643 2.370262 2.378423 3.559761 14 H 3.438162 3.898412 4.134529 3.143006 3.994983 15 H 2.570571 3.669004 2.569980 2.538156 4.333703 16 H 2.332314 2.883189 2.274695 2.985285 3.753086 6 7 8 9 10 6 H 0.000000 7 C 2.369172 0.000000 8 C 3.383990 1.379372 0.000000 9 H 2.570129 1.081981 2.146829 0.000000 10 H 2.271204 1.085551 2.158529 1.811142 0.000000 11 H 4.135141 2.144636 1.089734 2.483136 3.095718 12 C 3.868776 2.425737 1.411108 3.407616 2.756323 13 C 3.556402 2.821641 2.425774 3.895431 2.655637 14 H 4.815245 3.390742 2.153435 4.277618 3.830686 15 H 4.355968 3.895297 3.407650 4.962790 3.689387 16 H 3.218186 2.655812 2.756056 3.689672 2.081922 11 12 13 14 15 11 H 0.000000 12 C 2.153480 0.000000 13 C 3.390923 1.379360 0.000000 14 H 2.444782 1.089741 2.144631 0.000000 15 H 4.277868 2.146857 1.081952 2.483210 0.000000 16 H 3.830349 2.158306 1.085567 3.095576 1.811283 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 1.457876 -0.689237 -0.254073 2 6 0 1.456231 0.692161 -0.253616 3 1 0 1.985751 -1.245116 0.510728 4 1 0 1.295171 -1.241695 -1.171676 5 1 0 1.292780 1.244791 -1.171002 6 1 0 1.982122 1.248663 0.512162 7 6 0 -0.381514 1.410498 0.508920 8 6 0 -1.261347 0.704198 -0.284617 9 1 0 -0.270379 2.481249 0.400181 10 1 0 -0.062689 1.041079 1.478612 11 1 0 -1.849257 1.220383 -1.043192 12 6 0 -1.259493 -0.706908 -0.284771 13 6 0 -0.378689 -1.411141 0.509506 14 1 0 -1.845200 -1.224395 -1.044172 15 1 0 -0.264570 -2.481538 0.400657 16 1 0 -0.062117 -1.040843 1.479617 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3987236 3.8648592 2.4542878 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 144.0392121051 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: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\REAL TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000141 0.000759 -0.005176 Ang= 0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112860298166 A.U. after 14 cycles NFock= 13 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 0.000356548 0.000096732 -0.000154311 2 6 0.000409068 -0.000081334 -0.000183172 3 1 -0.000087983 0.000002374 0.000017013 4 1 -0.000070808 0.000007780 0.000036106 5 1 -0.000062249 -0.000003665 0.000042259 6 1 -0.000033528 -0.000005463 -0.000029064 7 6 -0.000272722 0.000119187 0.000232709 8 6 -0.000012670 0.000326740 -0.000060361 9 1 0.000052298 -0.000033311 -0.000028334 10 1 -0.000066895 -0.000003121 0.000036020 11 1 0.000011874 0.000008832 -0.000014458 12 6 -0.000038332 -0.000333957 -0.000061765 13 6 -0.000229695 -0.000110097 0.000188483 14 1 -0.000006012 -0.000010911 0.000000006 15 1 0.000042564 0.000023620 -0.000012948 16 1 0.000008542 -0.000003407 -0.000008183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000409068 RMS 0.000134946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000336821 RMS 0.000051932 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08208 0.00172 0.00804 0.00923 0.01031 Eigenvalues --- 0.01328 0.01456 0.01528 0.01706 0.01893 Eigenvalues --- 0.02106 0.02428 0.02647 0.02874 0.03324 Eigenvalues --- 0.03462 0.04128 0.04413 0.04765 0.05448 Eigenvalues --- 0.05853 0.06233 0.06625 0.08096 0.09274 Eigenvalues --- 0.10754 0.10969 0.12153 0.21747 0.22607 Eigenvalues --- 0.24994 0.26078 0.26439 0.27078 0.27225 Eigenvalues --- 0.27316 0.27688 0.27906 0.39592 0.60221 Eigenvalues --- 0.61625 0.67752 Eigenvectors required to have negative eigenvalues: R4 R8 D44 D47 D35 1 0.54395 0.49994 -0.22420 -0.21018 0.19076 A26 D34 D6 D1 R15 1 0.18568 0.17805 -0.15464 0.14565 0.14197 RFO step: Lambda0=1.479414803D-06 Lambda=-1.76755938D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00103100 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61046 -0.00001 0.00000 0.00070 0.00070 2.61117 R2 2.04630 -0.00003 0.00000 -0.00012 -0.00012 2.04618 R3 2.04726 -0.00002 0.00000 -0.00006 -0.00006 2.04720 R4 3.99853 0.00021 0.00000 -0.00211 -0.00211 3.99642 R5 4.40743 0.00005 0.00000 0.00053 0.00053 4.40796 R6 2.04729 -0.00003 0.00000 -0.00009 -0.00009 2.04720 R7 2.04638 -0.00006 0.00000 -0.00018 -0.00018 2.04620 R8 3.99746 0.00021 0.00000 -0.00150 -0.00150 3.99596 R9 4.40330 0.00010 0.00000 0.00426 0.00426 4.40756 R10 4.29195 0.00005 0.00000 0.00612 0.00612 4.29807 R11 2.60663 0.00005 0.00000 0.00075 0.00075 2.60739 R12 2.04465 -0.00002 0.00000 -0.00012 -0.00012 2.04452 R13 2.05140 -0.00001 0.00000 0.00002 0.00002 2.05142 R14 2.05930 0.00001 0.00000 -0.00014 -0.00014 2.05916 R15 2.66661 0.00034 0.00000 0.00011 0.00011 2.66672 R16 2.60661 0.00005 0.00000 0.00075 0.00075 2.60736 R17 2.05931 0.00001 0.00000 -0.00015 -0.00015 2.05916 R18 2.04459 -0.00002 0.00000 -0.00008 -0.00008 2.04451 R19 2.05142 -0.00002 0.00000 0.00000 0.00000 2.05142 A1 2.11028 0.00000 0.00000 -0.00009 -0.00009 2.11019 A2 2.10604 0.00001 0.00000 -0.00027 -0.00027 2.10577 A3 1.91774 0.00002 0.00000 0.00014 0.00014 1.91788 A4 1.72109 0.00002 0.00000 -0.00007 -0.00007 1.72103 A5 1.99287 0.00000 0.00000 0.00047 0.00047 1.99334 A6 1.56390 -0.00004 0.00000 -0.00016 -0.00017 1.56374 A7 1.28211 -0.00003 0.00000 0.00000 0.00000 1.28211 A8 1.57212 -0.00003 0.00000 -0.00016 -0.00016 1.57195 A9 2.04300 -0.00004 0.00000 -0.00010 -0.00010 2.04290 A10 2.10598 0.00002 0.00000 -0.00021 -0.00021 2.10577 A11 2.11012 0.00000 0.00000 0.00004 0.00004 2.11016 A12 1.91849 0.00000 0.00000 -0.00061 -0.00061 1.91788 A13 1.72214 0.00000 0.00000 -0.00108 -0.00108 1.72106 A14 1.99318 0.00000 0.00000 0.00018 0.00018 1.99336 A15 1.57175 -0.00001 0.00000 0.00041 0.00041 1.57216 A16 2.04291 -0.00003 0.00000 0.00022 0.00021 2.04313 A17 1.56327 -0.00003 0.00000 0.00028 0.00028 1.56355 A18 1.74455 0.00002 0.00000 -0.00040 -0.00040 1.74415 A19 1.78298 -0.00003 0.00000 -0.00189 -0.00189 1.78109 A20 2.11114 -0.00001 0.00000 0.00009 0.00009 2.11123 A21 2.12583 0.00002 0.00000 -0.00063 -0.00063 2.12520 A22 1.97837 0.00001 0.00000 0.00030 0.00030 1.97867 A23 2.09675 0.00001 0.00000 0.00016 0.00016 2.09691 A24 2.10746 -0.00003 0.00000 -0.00067 -0.00067 2.10679 A25 2.06498 0.00002 0.00000 0.00046 0.00046 2.06544 A26 1.42348 0.00004 0.00000 -0.00327 -0.00327 1.42020 A27 2.10752 -0.00005 0.00000 -0.00076 -0.00076 2.10677 A28 2.06490 0.00003 0.00000 0.00054 0.00054 2.06544 A29 2.09675 0.00001 0.00000 0.00018 0.00018 2.09693 A30 1.74392 0.00002 0.00000 0.00015 0.00015 1.74408 A31 1.78204 -0.00002 0.00000 -0.00073 -0.00073 1.78131 A32 2.11124 0.00000 0.00000 -0.00001 -0.00001 2.11123 A33 2.12545 0.00002 0.00000 -0.00026 -0.00027 2.12519 A34 1.97862 0.00001 0.00000 0.00001 0.00001 1.97863 D1 2.71376 0.00004 0.00000 0.00069 0.00069 2.71445 D2 -0.00096 0.00000 0.00000 0.00063 0.00063 -0.00032 D3 -1.78086 0.00004 0.00000 0.00068 0.00068 -1.78017 D4 -1.32321 0.00002 0.00000 -0.00011 -0.00011 -1.32332 D5 -0.00063 0.00000 0.00000 0.00029 0.00029 -0.00034 D6 -2.71534 -0.00004 0.00000 0.00023 0.00023 -2.71512 D7 1.78794 -0.00001 0.00000 0.00028 0.00028 1.78822 D8 2.24559 -0.00003 0.00000 -0.00052 -0.00052 2.24508 D9 -1.78917 0.00001 0.00000 0.00053 0.00053 -1.78864 D10 1.77930 -0.00003 0.00000 0.00047 0.00047 1.77977 D11 -0.00060 0.00000 0.00000 0.00053 0.00053 -0.00008 D12 0.45705 -0.00002 0.00000 -0.00027 -0.00027 0.45678 D13 -2.24609 0.00002 0.00000 0.00066 0.00066 -2.24543 D14 1.32239 -0.00002 0.00000 0.00060 0.00060 1.32299 D15 -0.45751 0.00001 0.00000 0.00065 0.00065 -0.45686 D16 0.00014 0.00000 0.00000 -0.00014 -0.00015 -0.00001 D17 0.90843 0.00003 0.00000 0.00046 0.00046 0.90890 D18 3.08781 0.00002 0.00000 0.00024 0.00024 3.08806 D19 3.05414 0.00001 0.00000 0.00032 0.00032 3.05446 D20 -1.04967 0.00001 0.00000 0.00010 0.00010 -1.04957 D21 -1.23618 0.00002 0.00000 0.00079 0.00079 -1.23538 D22 0.94320 0.00001 0.00000 0.00058 0.00058 0.94378 D23 -0.90719 -0.00003 0.00000 -0.00160 -0.00160 -0.90880 D24 -3.08704 -0.00001 0.00000 -0.00086 -0.00086 -3.08790 D25 1.23738 -0.00001 0.00000 -0.00180 -0.00180 1.23557 D26 -0.94247 0.00000 0.00000 -0.00106 -0.00106 -0.94353 D27 -3.05263 -0.00001 0.00000 -0.00162 -0.00162 -3.05425 D28 1.05071 0.00000 0.00000 -0.00088 -0.00088 1.04983 D29 0.87095 0.00003 0.00000 0.00031 0.00030 0.87125 D30 -1.92047 0.00000 0.00000 0.00195 0.00195 -1.91852 D31 1.03912 0.00000 0.00000 0.00168 0.00168 1.04080 D32 0.01285 -0.00003 0.00000 -0.00063 -0.00063 0.01222 D33 2.97243 -0.00003 0.00000 -0.00090 -0.00090 2.97153 D34 2.74126 0.00003 0.00000 -0.00126 -0.00126 2.74000 D35 -0.58234 0.00003 0.00000 -0.00152 -0.00152 -0.58387 D36 2.14075 -0.00002 0.00000 0.00148 0.00148 2.14223 D37 -1.38528 0.00003 0.00000 0.00087 0.00087 -1.38441 D38 0.00106 -0.00001 0.00000 -0.00118 -0.00118 -0.00012 D39 -2.96167 0.00000 0.00000 -0.00098 -0.00098 -2.96266 D40 2.96388 -0.00002 0.00000 -0.00147 -0.00147 2.96242 D41 0.00115 -0.00001 0.00000 -0.00127 -0.00127 -0.00012 D42 -1.04063 0.00002 0.00000 0.00009 0.00009 -1.04054 D43 -2.97238 0.00004 0.00000 0.00088 0.00088 -2.97150 D44 0.58240 -0.00004 0.00000 0.00167 0.00167 0.58407 D45 1.91885 0.00002 0.00000 -0.00008 -0.00008 1.91878 D46 -0.01290 0.00003 0.00000 0.00072 0.00072 -0.01218 D47 -2.74130 -0.00005 0.00000 0.00150 0.00150 -2.73980 Item Value Threshold Converged? Maximum Force 0.000337 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.004149 0.001800 NO RMS Displacement 0.001031 0.001200 YES Predicted change in Energy=-1.440708D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.453402 -0.696227 -0.239913 2 6 0 1.458521 0.685533 -0.239739 3 1 0 1.971024 -1.254381 0.530136 4 1 0 1.296606 -1.247832 -1.159015 5 1 0 1.306131 1.238515 -1.158759 6 1 0 1.980027 1.239624 0.530637 7 6 0 -0.382284 1.411548 0.505748 8 6 0 -1.257670 0.710231 -0.297755 9 1 0 -0.263315 2.481504 0.398127 10 1 0 -0.077519 1.040166 1.479217 11 1 0 -1.834286 1.229706 -1.062621 12 6 0 -1.263027 -0.700928 -0.297767 13 6 0 -0.392891 -1.408850 0.505623 14 1 0 -1.843661 -1.216001 -1.062571 15 1 0 -0.282016 -2.479667 0.397972 16 1 0 -0.085359 -1.039859 1.479134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381770 0.000000 3 H 1.082794 2.149100 0.000000 4 H 1.083330 2.146902 1.818822 0.000000 5 H 2.146903 1.083332 3.083663 2.486365 0.000000 6 H 2.149093 1.082804 2.494021 3.083736 1.818845 7 C 2.892831 2.114571 3.556098 3.558429 2.377240 8 C 3.054731 2.716923 3.869052 3.331682 2.755629 9 H 3.667722 2.568483 4.355058 4.331974 2.536154 10 H 2.883433 2.332379 3.219041 3.752789 2.985422 11 H 3.898071 3.437416 4.815386 3.993741 3.141900 12 C 2.717049 3.054908 3.383905 2.755462 3.332164 13 C 2.114817 2.893048 2.369083 2.377256 3.558845 14 H 3.437667 3.898370 4.134007 3.141909 3.994382 15 H 2.568897 3.668056 2.568070 2.536469 4.332493 16 H 2.332593 2.883586 2.274935 2.985451 3.753094 6 7 8 9 10 6 H 0.000000 7 C 2.368690 0.000000 8 C 3.383663 1.379770 0.000000 9 H 2.567569 1.081915 2.147185 0.000000 10 H 2.274441 1.085564 2.158528 1.811279 0.000000 11 H 4.133709 2.145031 1.089661 2.483693 3.095658 12 C 3.869030 2.425675 1.411169 3.407574 2.755814 13 C 3.556090 2.820418 2.425647 3.893995 2.654246 14 H 4.815496 3.391057 2.153764 4.278162 3.830175 15 H 4.355177 3.893999 3.407548 4.961206 3.687836 16 H 3.218930 2.654250 2.755805 3.687850 2.080040 11 12 13 14 15 11 H 0.000000 12 C 2.153761 0.000000 13 C 3.391016 1.379756 0.000000 14 H 2.445725 1.089662 2.145031 0.000000 15 H 4.278121 2.147172 1.081911 2.483702 0.000000 16 H 3.830168 2.158507 1.085566 3.095629 1.811252 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 1.455823 -0.692203 -0.254140 2 6 0 1.457130 0.689566 -0.254013 3 1 0 1.982607 -1.248907 0.510728 4 1 0 1.291428 -1.244262 -1.171641 5 1 0 1.294093 1.242102 -1.171472 6 1 0 1.984732 1.245113 0.511146 7 6 0 -0.378176 1.410517 0.509725 8 6 0 -1.259561 0.706767 -0.285045 9 1 0 -0.263235 2.480794 0.400930 10 1 0 -0.062732 1.040001 1.480117 11 1 0 -1.845177 1.224630 -1.044145 12 6 0 -1.261023 -0.704401 -0.285008 13 6 0 -0.380999 -1.409900 0.509697 14 1 0 -1.847802 -1.221094 -1.044009 15 1 0 -0.268245 -2.480409 0.400947 16 1 0 -0.064833 -1.040038 1.480106 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993130 3.8661881 2.4556765 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 144.0480783191 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: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\REAL TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000026 -0.000035 0.001013 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112860230500 A.U. after 13 cycles NFock= 12 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 0.000008189 0.000045522 -0.000009924 2 6 0.000009113 -0.000052195 0.000000124 3 1 0.000009913 0.000003151 -0.000007273 4 1 0.000015278 0.000002834 -0.000001324 5 1 0.000006456 -0.000002775 0.000001661 6 1 0.000029829 -0.000005962 -0.000017729 7 6 -0.000027766 -0.000007262 -0.000017717 8 6 0.000017000 -0.000017161 0.000015473 9 1 -0.000016341 0.000003909 0.000003578 10 1 -0.000021926 0.000008474 0.000012834 11 1 -0.000004138 0.000002014 0.000005261 12 6 0.000022490 0.000025186 0.000006202 13 6 -0.000031566 0.000004143 0.000003950 14 1 -0.000000130 -0.000001799 0.000002407 15 1 -0.000006992 -0.000002038 -0.000002128 16 1 -0.000009409 -0.000006040 0.000004606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052195 RMS 0.000015932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042755 RMS 0.000008476 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08055 0.00156 0.00799 0.00887 0.01037 Eigenvalues --- 0.01339 0.01427 0.01552 0.01677 0.01902 Eigenvalues --- 0.02107 0.02441 0.02645 0.02865 0.03331 Eigenvalues --- 0.03485 0.04147 0.04419 0.04734 0.05446 Eigenvalues --- 0.05853 0.06225 0.06603 0.08091 0.09214 Eigenvalues --- 0.10749 0.10968 0.12153 0.21745 0.22605 Eigenvalues --- 0.24994 0.26079 0.26441 0.27078 0.27225 Eigenvalues --- 0.27317 0.27688 0.27907 0.39710 0.60222 Eigenvalues --- 0.61625 0.67967 Eigenvectors required to have negative eigenvalues: R4 R8 D44 D47 D35 1 0.54275 0.50062 -0.22084 -0.20676 0.18997 A26 D34 D6 D1 R15 1 0.18079 0.17681 -0.15851 0.15031 0.14321 RFO step: Lambda0=9.420792611D-09 Lambda=-8.47263856D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021144 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61117 -0.00004 0.00000 0.00000 0.00000 2.61116 R2 2.04618 0.00000 0.00000 0.00000 0.00000 2.04618 R3 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R4 3.99642 0.00002 0.00000 -0.00016 -0.00016 3.99627 R5 4.40796 0.00001 0.00000 0.00031 0.00031 4.40827 R6 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R7 2.04620 0.00000 0.00000 -0.00002 -0.00002 2.04619 R8 3.99596 0.00003 0.00000 0.00032 0.00032 3.99628 R9 4.40756 0.00001 0.00000 0.00030 0.00030 4.40785 R10 4.29807 0.00002 0.00000 0.00102 0.00102 4.29909 R11 2.60739 -0.00003 0.00000 0.00001 0.00001 2.60739 R12 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 R13 2.05142 0.00000 0.00000 -0.00002 -0.00002 2.05140 R14 2.05916 0.00000 0.00000 0.00001 0.00001 2.05917 R15 2.66672 -0.00003 0.00000 -0.00012 -0.00012 2.66660 R16 2.60736 -0.00002 0.00000 0.00004 0.00004 2.60740 R17 2.05916 0.00000 0.00000 0.00001 0.00001 2.05918 R18 2.04451 0.00000 0.00000 0.00002 0.00002 2.04453 R19 2.05142 -0.00001 0.00000 -0.00002 -0.00002 2.05141 A1 2.11019 0.00000 0.00000 -0.00005 -0.00005 2.11014 A2 2.10577 0.00000 0.00000 -0.00003 -0.00003 2.10573 A3 1.91788 0.00000 0.00000 -0.00001 -0.00001 1.91787 A4 1.72103 0.00000 0.00000 0.00011 0.00011 1.72114 A5 1.99334 0.00000 0.00000 -0.00005 -0.00005 1.99329 A6 1.56374 0.00000 0.00000 0.00028 0.00028 1.56401 A7 1.28211 0.00000 0.00000 0.00020 0.00020 1.28231 A8 1.57195 0.00001 0.00000 0.00004 0.00004 1.57200 A9 2.04290 0.00000 0.00000 -0.00002 -0.00002 2.04288 A10 2.10577 0.00000 0.00000 -0.00004 -0.00004 2.10573 A11 2.11016 0.00000 0.00000 -0.00001 -0.00001 2.11015 A12 1.91788 0.00000 0.00000 0.00004 0.00004 1.91792 A13 1.72106 0.00001 0.00000 0.00002 0.00002 1.72108 A14 1.99336 0.00000 0.00000 -0.00005 -0.00005 1.99331 A15 1.57216 0.00000 0.00000 -0.00011 -0.00011 1.57205 A16 2.04313 0.00000 0.00000 -0.00013 -0.00013 2.04299 A17 1.56355 0.00001 0.00000 0.00029 0.00029 1.56384 A18 1.74415 0.00000 0.00000 -0.00012 -0.00012 1.74403 A19 1.78109 0.00001 0.00000 0.00037 0.00037 1.78146 A20 2.11123 0.00000 0.00000 -0.00007 -0.00007 2.11116 A21 2.12520 0.00000 0.00000 0.00003 0.00003 2.12524 A22 1.97867 0.00000 0.00000 -0.00006 -0.00006 1.97861 A23 2.09691 0.00000 0.00000 -0.00005 -0.00005 2.09686 A24 2.10679 0.00000 0.00000 0.00004 0.00004 2.10683 A25 2.06544 0.00000 0.00000 0.00002 0.00002 2.06546 A26 1.42020 0.00001 0.00000 -0.00005 -0.00005 1.42015 A27 2.10677 0.00001 0.00000 0.00008 0.00008 2.10685 A28 2.06544 0.00000 0.00000 0.00001 0.00001 2.06544 A29 2.09693 -0.00001 0.00000 -0.00008 -0.00008 2.09686 A30 1.74408 0.00000 0.00000 -0.00002 -0.00002 1.74405 A31 1.78131 0.00000 0.00000 -0.00002 -0.00002 1.78130 A32 2.11123 0.00000 0.00000 -0.00009 -0.00009 2.11115 A33 2.12519 0.00000 0.00000 0.00002 0.00002 2.12521 A34 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97862 D1 2.71445 -0.00001 0.00000 0.00003 0.00003 2.71448 D2 -0.00032 0.00000 0.00000 0.00030 0.00030 -0.00003 D3 -1.78017 -0.00001 0.00000 -0.00010 -0.00010 -1.78028 D4 -1.32332 -0.00001 0.00000 -0.00016 -0.00016 -1.32347 D5 -0.00034 0.00000 0.00000 0.00039 0.00039 0.00005 D6 -2.71512 0.00001 0.00000 0.00065 0.00065 -2.71446 D7 1.78822 0.00000 0.00000 0.00025 0.00025 1.78847 D8 2.24508 0.00000 0.00000 0.00020 0.00020 2.24528 D9 -1.78864 0.00000 0.00000 0.00036 0.00036 -1.78828 D10 1.77977 0.00001 0.00000 0.00062 0.00062 1.78039 D11 -0.00008 0.00000 0.00000 0.00022 0.00022 0.00014 D12 0.45678 0.00000 0.00000 0.00017 0.00017 0.45695 D13 -2.24543 0.00000 0.00000 0.00033 0.00033 -2.24509 D14 1.32299 0.00001 0.00000 0.00059 0.00059 1.32358 D15 -0.45686 0.00000 0.00000 0.00020 0.00020 -0.45667 D16 -0.00001 0.00000 0.00000 0.00014 0.00014 0.00014 D17 0.90890 -0.00001 0.00000 -0.00020 -0.00020 0.90870 D18 3.08806 -0.00001 0.00000 -0.00031 -0.00031 3.08775 D19 3.05446 0.00000 0.00000 -0.00013 -0.00013 3.05433 D20 -1.04957 0.00000 0.00000 -0.00024 -0.00024 -1.04981 D21 -1.23538 0.00000 0.00000 -0.00018 -0.00018 -1.23556 D22 0.94378 0.00000 0.00000 -0.00029 -0.00029 0.94349 D23 -0.90880 0.00000 0.00000 -0.00012 -0.00012 -0.90892 D24 -3.08790 0.00000 0.00000 -0.00014 -0.00014 -3.08804 D25 1.23557 0.00000 0.00000 -0.00021 -0.00021 1.23537 D26 -0.94353 0.00000 0.00000 -0.00022 -0.00022 -0.94375 D27 -3.05425 0.00000 0.00000 -0.00025 -0.00025 -3.05450 D28 1.04983 0.00000 0.00000 -0.00027 -0.00027 1.04956 D29 0.87125 0.00000 0.00000 0.00009 0.00009 0.87134 D30 -1.91852 -0.00001 0.00000 -0.00027 -0.00027 -1.91879 D31 1.04080 0.00000 0.00000 -0.00020 -0.00020 1.04060 D32 0.01222 0.00000 0.00000 0.00008 0.00008 0.01229 D33 2.97153 0.00001 0.00000 0.00015 0.00015 2.97168 D34 2.74000 0.00000 0.00000 -0.00022 -0.00022 2.73979 D35 -0.58387 0.00000 0.00000 -0.00015 -0.00015 -0.58401 D36 2.14223 0.00000 0.00000 -0.00016 -0.00016 2.14207 D37 -1.38441 -0.00001 0.00000 -0.00043 -0.00043 -1.38485 D38 -0.00012 0.00000 0.00000 0.00025 0.00025 0.00013 D39 -2.96266 0.00000 0.00000 0.00020 0.00020 -2.96246 D40 2.96242 0.00001 0.00000 0.00031 0.00031 2.96273 D41 -0.00012 0.00000 0.00000 0.00026 0.00026 0.00014 D42 -1.04054 0.00000 0.00000 -0.00020 -0.00020 -1.04074 D43 -2.97150 -0.00001 0.00000 -0.00013 -0.00013 -2.97163 D44 0.58407 0.00000 0.00000 0.00008 0.00008 0.58414 D45 1.91878 0.00000 0.00000 -0.00014 -0.00014 1.91863 D46 -0.01218 0.00000 0.00000 -0.00007 -0.00007 -0.01226 D47 -2.73980 0.00000 0.00000 0.00014 0.00014 -2.73967 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000751 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-3.765286D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0828 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0833 -DE/DX = 0.0 ! ! R4 R(1,13) 2.1148 -DE/DX = 0.0 ! ! R5 R(1,16) 2.3326 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0833 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0828 -DE/DX = 0.0 ! ! R8 R(2,7) 2.1146 -DE/DX = 0.0 ! ! R9 R(2,10) 2.3324 -DE/DX = 0.0 ! ! R10 R(6,10) 2.2744 -DE/DX = 0.0 ! ! R11 R(7,8) 1.3798 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0819 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0856 -DE/DX = 0.0 ! ! R14 R(8,11) 1.0897 -DE/DX = 0.0 ! ! R15 R(8,12) 1.4112 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3798 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0897 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0819 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.9047 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6515 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.8863 -DE/DX = 0.0 ! ! A4 A(2,1,16) 98.6077 -DE/DX = 0.0 ! ! A5 A(3,1,4) 114.2099 -DE/DX = 0.0 ! ! A6 A(3,1,13) 89.5954 -DE/DX = 0.0 ! ! A7 A(3,1,16) 73.4595 -DE/DX = 0.0 ! ! A8 A(4,1,13) 90.0662 -DE/DX = 0.0 ! ! A9 A(4,1,16) 117.0494 -DE/DX = 0.0 ! ! A10 A(1,2,5) 120.6515 -DE/DX = 0.0 ! ! A11 A(1,2,6) 120.9032 -DE/DX = 0.0 ! ! A12 A(1,2,7) 109.8864 -DE/DX = 0.0 ! ! A13 A(1,2,10) 98.6095 -DE/DX = 0.0 ! ! A14 A(5,2,6) 114.211 -DE/DX = 0.0 ! ! A15 A(5,2,7) 90.0781 -DE/DX = 0.0 ! ! A16 A(5,2,10) 117.0625 -DE/DX = 0.0 ! ! A17 A(6,2,7) 89.5848 -DE/DX = 0.0 ! ! A18 A(2,7,8) 99.9323 -DE/DX = 0.0 ! ! A19 A(2,7,9) 102.0491 -DE/DX = 0.0 ! ! A20 A(8,7,9) 120.9643 -DE/DX = 0.0 ! ! A21 A(8,7,10) 121.7652 -DE/DX = 0.0 ! ! A22 A(9,7,10) 113.3695 -DE/DX = 0.0 ! ! A23 A(7,8,11) 120.1442 -DE/DX = 0.0 ! ! A24 A(7,8,12) 120.7102 -DE/DX = 0.0 ! ! A25 A(11,8,12) 118.3407 -DE/DX = 0.0 ! ! A26 A(6,10,7) 81.3716 -DE/DX = 0.0 ! ! A27 A(8,12,13) 120.7088 -DE/DX = 0.0 ! ! A28 A(8,12,14) 118.3409 -DE/DX = 0.0 ! ! A29 A(13,12,14) 120.1454 -DE/DX = 0.0 ! ! A30 A(1,13,12) 99.9281 -DE/DX = 0.0 ! ! A31 A(1,13,15) 102.0618 -DE/DX = 0.0 ! ! A32 A(12,13,15) 120.9647 -DE/DX = 0.0 ! ! A33 A(12,13,16) 121.7641 -DE/DX = 0.0 ! ! A34 A(15,13,16) 113.367 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 155.5265 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -0.0186 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) -101.9964 -DE/DX = 0.0 ! ! D4 D(3,1,2,10) -75.8205 -DE/DX = 0.0 ! ! D5 D(4,1,2,5) -0.0196 -DE/DX = 0.0 ! ! D6 D(4,1,2,6) -155.5647 -DE/DX = 0.0 ! ! D7 D(4,1,2,7) 102.4575 -DE/DX = 0.0 ! ! D8 D(4,1,2,10) 128.6334 -DE/DX = 0.0 ! ! D9 D(13,1,2,5) -102.4815 -DE/DX = 0.0 ! ! D10 D(13,1,2,6) 101.9735 -DE/DX = 0.0 ! ! D11 D(13,1,2,7) -0.0044 -DE/DX = 0.0 ! ! D12 D(13,1,2,10) 26.1716 -DE/DX = 0.0 ! ! D13 D(16,1,2,5) -128.6535 -DE/DX = 0.0 ! ! D14 D(16,1,2,6) 75.8015 -DE/DX = 0.0 ! ! D15 D(16,1,2,7) -26.1764 -DE/DX = 0.0 ! ! D16 D(16,1,2,10) -0.0004 -DE/DX = 0.0 ! ! D17 D(2,1,13,12) 52.0759 -DE/DX = 0.0 ! ! D18 D(2,1,13,15) 176.9326 -DE/DX = 0.0 ! ! D19 D(3,1,13,12) 175.0077 -DE/DX = 0.0 ! ! D20 D(3,1,13,15) -60.1357 -DE/DX = 0.0 ! ! D21 D(4,1,13,12) -70.7823 -DE/DX = 0.0 ! ! D22 D(4,1,13,15) 54.0744 -DE/DX = 0.0 ! ! D23 D(1,2,7,8) -52.0701 -DE/DX = 0.0 ! ! D24 D(1,2,7,9) -176.9234 -DE/DX = 0.0 ! ! D25 D(5,2,7,8) 70.7932 -DE/DX = 0.0 ! ! D26 D(5,2,7,9) -54.0601 -DE/DX = 0.0 ! ! D27 D(6,2,7,8) -174.9957 -DE/DX = 0.0 ! ! D28 D(6,2,7,9) 60.151 -DE/DX = 0.0 ! ! D29 D(7,6,10,2) 49.9192 -DE/DX = 0.0 ! ! D30 D(2,7,8,11) -109.923 -DE/DX = 0.0 ! ! D31 D(2,7,8,12) 59.6333 -DE/DX = 0.0 ! ! D32 D(9,7,8,11) 0.6999 -DE/DX = 0.0 ! ! D33 D(9,7,8,12) 170.2562 -DE/DX = 0.0 ! ! D34 D(10,7,8,11) 156.9906 -DE/DX = 0.0 ! ! D35 D(10,7,8,12) -33.453 -DE/DX = 0.0 ! ! D36 D(8,7,10,6) 122.7406 -DE/DX = 0.0 ! ! D37 D(9,7,10,6) -79.3211 -DE/DX = 0.0 ! ! D38 D(7,8,12,13) -0.0068 -DE/DX = 0.0 ! ! D39 D(7,8,12,14) -169.7477 -DE/DX = 0.0 ! ! D40 D(11,8,12,13) 169.7339 -DE/DX = 0.0 ! ! D41 D(11,8,12,14) -0.0069 -DE/DX = 0.0 ! ! D42 D(8,12,13,1) -59.6186 -DE/DX = 0.0 ! ! D43 D(8,12,13,15) -170.2544 -DE/DX = 0.0 ! ! D44 D(8,12,13,16) 33.4646 -DE/DX = 0.0 ! ! D45 D(14,12,13,1) 109.9377 -DE/DX = 0.0 ! ! D46 D(14,12,13,15) -0.6981 -DE/DX = 0.0 ! ! D47 D(14,12,13,16) -156.9791 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.453402 -0.696227 -0.239913 2 6 0 1.458521 0.685533 -0.239739 3 1 0 1.971024 -1.254381 0.530136 4 1 0 1.296606 -1.247832 -1.159015 5 1 0 1.306131 1.238515 -1.158759 6 1 0 1.980027 1.239624 0.530637 7 6 0 -0.382284 1.411548 0.505748 8 6 0 -1.257670 0.710231 -0.297755 9 1 0 -0.263315 2.481504 0.398127 10 1 0 -0.077519 1.040166 1.479217 11 1 0 -1.834286 1.229706 -1.062621 12 6 0 -1.263027 -0.700928 -0.297767 13 6 0 -0.392891 -1.408850 0.505623 14 1 0 -1.843661 -1.216001 -1.062571 15 1 0 -0.282016 -2.479667 0.397972 16 1 0 -0.085359 -1.039859 1.479134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381770 0.000000 3 H 1.082794 2.149100 0.000000 4 H 1.083330 2.146902 1.818822 0.000000 5 H 2.146903 1.083332 3.083663 2.486365 0.000000 6 H 2.149093 1.082804 2.494021 3.083736 1.818845 7 C 2.892831 2.114571 3.556098 3.558429 2.377240 8 C 3.054731 2.716923 3.869052 3.331682 2.755629 9 H 3.667722 2.568483 4.355058 4.331974 2.536154 10 H 2.883433 2.332379 3.219041 3.752789 2.985422 11 H 3.898071 3.437416 4.815386 3.993741 3.141900 12 C 2.717049 3.054908 3.383905 2.755462 3.332164 13 C 2.114817 2.893048 2.369083 2.377256 3.558845 14 H 3.437667 3.898370 4.134007 3.141909 3.994382 15 H 2.568897 3.668056 2.568070 2.536469 4.332493 16 H 2.332593 2.883586 2.274935 2.985451 3.753094 6 7 8 9 10 6 H 0.000000 7 C 2.368690 0.000000 8 C 3.383663 1.379770 0.000000 9 H 2.567569 1.081915 2.147185 0.000000 10 H 2.274441 1.085564 2.158528 1.811279 0.000000 11 H 4.133709 2.145031 1.089661 2.483693 3.095658 12 C 3.869030 2.425675 1.411169 3.407574 2.755814 13 C 3.556090 2.820418 2.425647 3.893995 2.654246 14 H 4.815496 3.391057 2.153764 4.278162 3.830175 15 H 4.355177 3.893999 3.407548 4.961206 3.687836 16 H 3.218930 2.654250 2.755805 3.687850 2.080040 11 12 13 14 15 11 H 0.000000 12 C 2.153761 0.000000 13 C 3.391016 1.379756 0.000000 14 H 2.445725 1.089662 2.145031 0.000000 15 H 4.278121 2.147172 1.081911 2.483702 0.000000 16 H 3.830168 2.158507 1.085566 3.095629 1.811252 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 1.455823 -0.692203 -0.254140 2 6 0 1.457130 0.689566 -0.254013 3 1 0 1.982607 -1.248907 0.510728 4 1 0 1.291428 -1.244262 -1.171641 5 1 0 1.294093 1.242102 -1.171472 6 1 0 1.984732 1.245113 0.511146 7 6 0 -0.378176 1.410517 0.509725 8 6 0 -1.259561 0.706767 -0.285045 9 1 0 -0.263235 2.480794 0.400930 10 1 0 -0.062732 1.040001 1.480117 11 1 0 -1.845177 1.224630 -1.044145 12 6 0 -1.261023 -0.704401 -0.285008 13 6 0 -0.380999 -1.409900 0.509697 14 1 0 -1.847802 -1.221094 -1.044009 15 1 0 -0.268245 -2.480409 0.400947 16 1 0 -0.064833 -1.040038 1.480106 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993130 3.8661881 2.4556765 ********************************************************************** 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 -- -1.05767 -0.95266 -0.92622 -0.80596 -0.75186 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46106 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18493 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22491 Alpha virt. eigenvalues -- 0.22900 0.23494 0.23825 0.23972 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280348 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280340 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862543 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856134 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856133 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862544 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 4.268450 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.153911 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865331 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850788 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862493 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153876 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 C 4.268494 0.000000 0.000000 0.000000 14 H 0.000000 0.862496 0.000000 0.000000 15 H 0.000000 0.000000 0.865331 0.000000 16 H 0.000000 0.000000 0.000000 0.850788 Mulliken charges: 1 1 C -0.280348 2 C -0.280340 3 H 0.137457 4 H 0.143866 5 H 0.143867 6 H 0.137456 7 C -0.268450 8 C -0.153911 9 H 0.134669 10 H 0.149212 11 H 0.137507 12 C -0.153876 13 C -0.268494 14 H 0.137504 15 H 0.134669 16 H 0.149212 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000975 2 C 0.000982 7 C 0.015431 8 C -0.016404 12 C -0.016372 13 C 0.015388 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= -0.0003 Z= 0.1479 Tot= 0.5518 N-N= 1.440480783191D+02 E-N=-2.461460188769D+02 KE=-2.102705912482D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FTS|RPM6|ZDO|C6H10|XY3513|26-Jan-2018|0 ||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine ||Title Card Required||0,1|C,1.4534018661,-0.6962274065,-0.2399126269| C,1.45852072,0.6855329321,-0.2397392493|H,1.971023717,-1.2543807595,0. 5301357031|H,1.2966057827,-1.2478323835,-1.1590153241|H,1.3061307277,1 .2385147421,-1.1587589512|H,1.9800269404,1.2396240679,0.5306369996|C,- 0.3822841543,1.4115482005,0.505748217|C,-1.2576704045,0.7102306367,-0. 2977547523|H,-0.2633154994,2.4815035962,0.3981274111|H,-0.0775187892,1 .0401657416,1.4792173473|H,-1.8342855033,1.2297063912,-1.0626210215|C, -1.2630266771,-0.7009278152,-0.29776673|C,-0.39289065,-1.4088499332,0. 5056228507|H,-1.8436612,-1.2160010244,-1.0625714504|H,-0.2820164066,-2 .4796669312,0.3979722002|H,-0.0853594697,-1.0398590547,1.4791343766||V ersion=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=2.158e-009|RMSF=1. 593e-005|Dipole=0.2085814,-0.0007014,0.0602555|PG=C01 [X(C6H10)]||@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 14:25:24 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\REAL TS PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4534018661,-0.6962274065,-0.2399126269 C,0,1.45852072,0.6855329321,-0.2397392493 H,0,1.971023717,-1.2543807595,0.5301357031 H,0,1.2966057827,-1.2478323835,-1.1590153241 H,0,1.3061307277,1.2385147421,-1.1587589512 H,0,1.9800269404,1.2396240679,0.5306369996 C,0,-0.3822841543,1.4115482005,0.505748217 C,0,-1.2576704045,0.7102306367,-0.2977547523 H,0,-0.2633154994,2.4815035962,0.3981274111 H,0,-0.0775187892,1.0401657416,1.4792173473 H,0,-1.8342855033,1.2297063912,-1.0626210215 C,0,-1.2630266771,-0.7009278152,-0.29776673 C,0,-0.39289065,-1.4088499332,0.5056228507 H,0,-1.8436612,-1.2160010244,-1.0625714504 H,0,-0.2820164066,-2.4796669312,0.3979722002 H,0,-0.0853594697,-1.0398590547,1.4791343766 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0828 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0833 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.1148 calculate D2E/DX2 analytically ! ! R5 R(1,16) 2.3326 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0833 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.0828 calculate D2E/DX2 analytically ! ! R8 R(2,7) 2.1146 calculate D2E/DX2 analytically ! ! R9 R(2,10) 2.3324 calculate D2E/DX2 analytically ! ! R10 R(6,10) 2.2744 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.3798 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0819 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0856 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.0897 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.4112 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.3798 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0897 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0819 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.0856 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.9047 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.6515 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 109.8863 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 98.6077 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 114.2099 calculate D2E/DX2 analytically ! ! A6 A(3,1,13) 89.5954 calculate D2E/DX2 analytically ! ! A7 A(3,1,16) 73.4595 calculate D2E/DX2 analytically ! ! A8 A(4,1,13) 90.0662 calculate D2E/DX2 analytically ! ! A9 A(4,1,16) 117.0494 calculate D2E/DX2 analytically ! ! A10 A(1,2,5) 120.6515 calculate D2E/DX2 analytically ! ! A11 A(1,2,6) 120.9032 calculate D2E/DX2 analytically ! ! A12 A(1,2,7) 109.8864 calculate D2E/DX2 analytically ! ! A13 A(1,2,10) 98.6095 calculate D2E/DX2 analytically ! ! A14 A(5,2,6) 114.211 calculate D2E/DX2 analytically ! ! A15 A(5,2,7) 90.0781 calculate D2E/DX2 analytically ! ! A16 A(5,2,10) 117.0625 calculate D2E/DX2 analytically ! ! A17 A(6,2,7) 89.5848 calculate D2E/DX2 analytically ! ! A18 A(2,7,8) 99.9323 calculate D2E/DX2 analytically ! ! A19 A(2,7,9) 102.0491 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 120.9643 calculate D2E/DX2 analytically ! ! A21 A(8,7,10) 121.7652 calculate D2E/DX2 analytically ! ! A22 A(9,7,10) 113.3695 calculate D2E/DX2 analytically ! ! A23 A(7,8,11) 120.1442 calculate D2E/DX2 analytically ! ! A24 A(7,8,12) 120.7102 calculate D2E/DX2 analytically ! ! A25 A(11,8,12) 118.3407 calculate D2E/DX2 analytically ! ! A26 A(6,10,7) 81.3716 calculate D2E/DX2 analytically ! ! A27 A(8,12,13) 120.7088 calculate D2E/DX2 analytically ! ! A28 A(8,12,14) 118.3409 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 120.1454 calculate D2E/DX2 analytically ! ! A30 A(1,13,12) 99.9281 calculate D2E/DX2 analytically ! ! A31 A(1,13,15) 102.0618 calculate D2E/DX2 analytically ! ! A32 A(12,13,15) 120.9647 calculate D2E/DX2 analytically ! ! A33 A(12,13,16) 121.7641 calculate D2E/DX2 analytically ! ! A34 A(15,13,16) 113.367 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 155.5265 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -0.0186 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,7) -101.9964 calculate D2E/DX2 analytically ! ! D4 D(3,1,2,10) -75.8205 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,5) -0.0196 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,6) -155.5647 calculate D2E/DX2 analytically ! ! D7 D(4,1,2,7) 102.4575 calculate D2E/DX2 analytically ! ! D8 D(4,1,2,10) 128.6334 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,5) -102.4815 calculate D2E/DX2 analytically ! ! D10 D(13,1,2,6) 101.9735 calculate D2E/DX2 analytically ! ! D11 D(13,1,2,7) -0.0044 calculate D2E/DX2 analytically ! ! D12 D(13,1,2,10) 26.1716 calculate D2E/DX2 analytically ! ! D13 D(16,1,2,5) -128.6535 calculate D2E/DX2 analytically ! ! D14 D(16,1,2,6) 75.8015 calculate D2E/DX2 analytically ! ! D15 D(16,1,2,7) -26.1764 calculate D2E/DX2 analytically ! ! D16 D(16,1,2,10) -0.0004 calculate D2E/DX2 analytically ! ! D17 D(2,1,13,12) 52.0759 calculate D2E/DX2 analytically ! ! D18 D(2,1,13,15) 176.9326 calculate D2E/DX2 analytically ! ! D19 D(3,1,13,12) 175.0077 calculate D2E/DX2 analytically ! ! D20 D(3,1,13,15) -60.1357 calculate D2E/DX2 analytically ! ! D21 D(4,1,13,12) -70.7823 calculate D2E/DX2 analytically ! ! D22 D(4,1,13,15) 54.0744 calculate D2E/DX2 analytically ! ! D23 D(1,2,7,8) -52.0701 calculate D2E/DX2 analytically ! ! D24 D(1,2,7,9) -176.9234 calculate D2E/DX2 analytically ! ! D25 D(5,2,7,8) 70.7932 calculate D2E/DX2 analytically ! ! D26 D(5,2,7,9) -54.0601 calculate D2E/DX2 analytically ! ! D27 D(6,2,7,8) -174.9957 calculate D2E/DX2 analytically ! ! D28 D(6,2,7,9) 60.151 calculate D2E/DX2 analytically ! ! D29 D(7,6,10,2) 49.9192 calculate D2E/DX2 analytically ! ! D30 D(2,7,8,11) -109.923 calculate D2E/DX2 analytically ! ! D31 D(2,7,8,12) 59.6333 calculate D2E/DX2 analytically ! ! D32 D(9,7,8,11) 0.6999 calculate D2E/DX2 analytically ! ! D33 D(9,7,8,12) 170.2562 calculate D2E/DX2 analytically ! ! D34 D(10,7,8,11) 156.9906 calculate D2E/DX2 analytically ! ! D35 D(10,7,8,12) -33.453 calculate D2E/DX2 analytically ! ! D36 D(8,7,10,6) 122.7406 calculate D2E/DX2 analytically ! ! D37 D(9,7,10,6) -79.3211 calculate D2E/DX2 analytically ! ! D38 D(7,8,12,13) -0.0068 calculate D2E/DX2 analytically ! ! D39 D(7,8,12,14) -169.7477 calculate D2E/DX2 analytically ! ! D40 D(11,8,12,13) 169.7339 calculate D2E/DX2 analytically ! ! D41 D(11,8,12,14) -0.0069 calculate D2E/DX2 analytically ! ! D42 D(8,12,13,1) -59.6186 calculate D2E/DX2 analytically ! ! D43 D(8,12,13,15) -170.2544 calculate D2E/DX2 analytically ! ! D44 D(8,12,13,16) 33.4646 calculate D2E/DX2 analytically ! ! D45 D(14,12,13,1) 109.9377 calculate D2E/DX2 analytically ! ! D46 D(14,12,13,15) -0.6981 calculate D2E/DX2 analytically ! ! D47 D(14,12,13,16) -156.9791 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 1.453402 -0.696227 -0.239913 2 6 0 1.458521 0.685533 -0.239739 3 1 0 1.971024 -1.254381 0.530136 4 1 0 1.296606 -1.247832 -1.159015 5 1 0 1.306131 1.238515 -1.158759 6 1 0 1.980027 1.239624 0.530637 7 6 0 -0.382284 1.411548 0.505748 8 6 0 -1.257670 0.710231 -0.297755 9 1 0 -0.263315 2.481504 0.398127 10 1 0 -0.077519 1.040166 1.479217 11 1 0 -1.834286 1.229706 -1.062621 12 6 0 -1.263027 -0.700928 -0.297767 13 6 0 -0.392891 -1.408850 0.505623 14 1 0 -1.843661 -1.216001 -1.062571 15 1 0 -0.282016 -2.479667 0.397972 16 1 0 -0.085359 -1.039859 1.479134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381770 0.000000 3 H 1.082794 2.149100 0.000000 4 H 1.083330 2.146902 1.818822 0.000000 5 H 2.146903 1.083332 3.083663 2.486365 0.000000 6 H 2.149093 1.082804 2.494021 3.083736 1.818845 7 C 2.892831 2.114571 3.556098 3.558429 2.377240 8 C 3.054731 2.716923 3.869052 3.331682 2.755629 9 H 3.667722 2.568483 4.355058 4.331974 2.536154 10 H 2.883433 2.332379 3.219041 3.752789 2.985422 11 H 3.898071 3.437416 4.815386 3.993741 3.141900 12 C 2.717049 3.054908 3.383905 2.755462 3.332164 13 C 2.114817 2.893048 2.369083 2.377256 3.558845 14 H 3.437667 3.898370 4.134007 3.141909 3.994382 15 H 2.568897 3.668056 2.568070 2.536469 4.332493 16 H 2.332593 2.883586 2.274935 2.985451 3.753094 6 7 8 9 10 6 H 0.000000 7 C 2.368690 0.000000 8 C 3.383663 1.379770 0.000000 9 H 2.567569 1.081915 2.147185 0.000000 10 H 2.274441 1.085564 2.158528 1.811279 0.000000 11 H 4.133709 2.145031 1.089661 2.483693 3.095658 12 C 3.869030 2.425675 1.411169 3.407574 2.755814 13 C 3.556090 2.820418 2.425647 3.893995 2.654246 14 H 4.815496 3.391057 2.153764 4.278162 3.830175 15 H 4.355177 3.893999 3.407548 4.961206 3.687836 16 H 3.218930 2.654250 2.755805 3.687850 2.080040 11 12 13 14 15 11 H 0.000000 12 C 2.153761 0.000000 13 C 3.391016 1.379756 0.000000 14 H 2.445725 1.089662 2.145031 0.000000 15 H 4.278121 2.147172 1.081911 2.483702 0.000000 16 H 3.830168 2.158507 1.085566 3.095629 1.811252 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 1.455823 -0.692203 -0.254140 2 6 0 1.457130 0.689566 -0.254013 3 1 0 1.982607 -1.248907 0.510728 4 1 0 1.291428 -1.244262 -1.171641 5 1 0 1.294093 1.242102 -1.171472 6 1 0 1.984732 1.245113 0.511146 7 6 0 -0.378176 1.410517 0.509725 8 6 0 -1.259561 0.706767 -0.285045 9 1 0 -0.263235 2.480794 0.400930 10 1 0 -0.062732 1.040001 1.480117 11 1 0 -1.845177 1.224630 -1.044145 12 6 0 -1.261023 -0.704401 -0.285008 13 6 0 -0.380999 -1.409900 0.509697 14 1 0 -1.847802 -1.221094 -1.044009 15 1 0 -0.268245 -2.480409 0.400947 16 1 0 -0.064833 -1.040038 1.480106 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993130 3.8661881 2.4556765 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 144.0480783191 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: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\REAL TS PM6.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=895192. 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) = 0.112860230500 A.U. after 2 cycles NFock= 1 Conv=0.13D-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=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.49D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.10D-08 Max=2.76D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.21D-09 Max=7.18D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -- -1.05767 -0.95266 -0.92622 -0.80596 -0.75186 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46106 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18493 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22491 Alpha virt. eigenvalues -- 0.22900 0.23494 0.23825 0.23972 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280348 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280340 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862543 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856134 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856133 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862544 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 4.268450 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.153911 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865331 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850788 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862493 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153876 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 C 4.268494 0.000000 0.000000 0.000000 14 H 0.000000 0.862496 0.000000 0.000000 15 H 0.000000 0.000000 0.865331 0.000000 16 H 0.000000 0.000000 0.000000 0.850788 Mulliken charges: 1 1 C -0.280348 2 C -0.280340 3 H 0.137457 4 H 0.143866 5 H 0.143867 6 H 0.137456 7 C -0.268450 8 C -0.153911 9 H 0.134669 10 H 0.149212 11 H 0.137507 12 C -0.153876 13 C -0.268494 14 H 0.137504 15 H 0.134669 16 H 0.149212 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000975 2 C 0.000982 7 C 0.015431 8 C -0.016404 12 C -0.016372 13 C 0.015388 APT charges: 1 1 C -0.303790 2 C -0.303792 3 H 0.150710 4 H 0.135723 5 H 0.135738 6 H 0.150701 7 C -0.219737 8 C -0.194429 9 H 0.154951 10 H 0.122230 11 H 0.154285 12 C -0.194296 13 C -0.219824 14 H 0.154281 15 H 0.154945 16 H 0.122230 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017357 2 C -0.017353 7 C 0.057444 8 C -0.040144 12 C -0.040016 13 C 0.057351 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= -0.0003 Z= 0.1479 Tot= 0.5518 N-N= 1.440480783191D+02 E-N=-2.461460188768D+02 KE=-2.102705912495D+01 Exact polarizability: 62.757 0.006 67.152 6.718 -0.007 33.558 Approx polarizability: 52.475 0.008 60.147 7.647 -0.008 24.971 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 --- -948.3954 -3.4633 -2.6660 -0.1225 -0.0061 1.0812 Low frequencies --- 5.8042 145.1401 200.6603 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5154224 4.8982700 3.6316834 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 -- -948.3954 145.1400 200.6602 Red. masses -- 6.8324 2.0452 4.7265 Frc consts -- 3.6208 0.0254 0.1121 IR Inten -- 15.7435 0.5774 2.1957 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 0.02 0.21 -0.09 2 6 0.31 -0.14 -0.12 -0.07 0.04 -0.16 -0.01 0.21 0.09 3 1 -0.19 -0.05 0.08 0.02 0.28 0.37 -0.09 0.09 -0.12 4 1 -0.19 -0.05 0.08 0.20 -0.21 0.29 -0.17 0.30 -0.09 5 1 -0.19 0.05 0.08 -0.20 -0.21 -0.30 0.17 0.30 0.09 6 1 -0.19 0.05 0.08 -0.02 0.28 -0.37 0.09 0.09 0.12 7 6 -0.33 0.09 0.09 0.07 -0.05 0.05 0.24 -0.15 -0.10 8 6 0.03 0.11 0.04 0.01 0.02 0.05 0.12 -0.08 -0.06 9 1 -0.10 0.06 0.07 0.06 -0.04 0.14 0.26 -0.14 -0.10 10 1 0.25 -0.07 -0.17 0.10 -0.12 0.02 0.03 -0.10 -0.01 11 1 0.10 -0.05 -0.13 0.00 0.08 0.10 0.22 -0.04 -0.12 12 6 0.03 -0.11 0.04 -0.01 0.02 -0.05 -0.12 -0.08 0.06 13 6 -0.33 -0.09 0.09 -0.07 -0.05 -0.05 -0.24 -0.15 0.10 14 1 0.10 0.05 -0.13 0.00 0.08 -0.10 -0.22 -0.04 0.12 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 -- 272.3319 355.0897 406.9093 Red. masses -- 2.6567 2.7481 2.0295 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4123 0.6346 1.2541 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 6 0.10 0.00 0.07 -0.11 0.00 0.00 0.11 0.03 -0.02 3 1 0.03 0.01 0.13 -0.09 0.01 -0.01 -0.17 -0.03 0.01 4 1 0.20 0.00 0.06 -0.09 0.01 -0.01 -0.18 0.06 0.01 5 1 0.20 0.00 0.06 -0.09 -0.01 -0.01 0.18 0.06 -0.01 6 1 0.03 -0.01 0.13 -0.09 -0.01 -0.01 0.17 -0.03 -0.01 7 6 0.03 0.07 -0.16 -0.02 0.22 -0.01 0.05 -0.01 -0.06 8 6 -0.14 0.00 0.09 0.13 0.00 0.04 -0.11 -0.03 0.12 9 1 0.03 0.06 -0.35 -0.09 0.21 -0.26 -0.06 0.00 -0.09 10 1 0.13 0.22 -0.14 -0.02 0.47 0.07 0.28 0.02 -0.13 11 1 -0.33 -0.04 0.21 0.19 -0.11 -0.10 -0.39 0.01 0.36 12 6 -0.14 0.00 0.09 0.13 0.00 0.04 0.11 -0.03 -0.12 13 6 0.03 -0.07 -0.16 -0.02 -0.22 -0.01 -0.05 -0.01 0.06 14 1 -0.33 0.04 0.21 0.19 0.11 -0.10 0.39 0.01 -0.36 15 1 0.03 -0.06 -0.35 -0.09 -0.21 -0.26 0.06 0.00 0.09 16 1 0.12 -0.22 -0.14 -0.02 -0.47 0.07 -0.28 0.02 0.13 7 8 9 A A A Frequencies -- 467.5729 592.4386 662.0559 Red. masses -- 3.6326 2.3566 1.0869 Frc consts -- 0.4679 0.4873 0.2807 IR Inten -- 3.5619 3.2311 5.9864 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 6 -0.27 -0.07 0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 3 1 0.30 -0.06 -0.14 0.00 0.00 0.01 -0.41 0.08 0.29 4 1 0.29 -0.05 -0.11 0.04 -0.01 0.00 0.47 -0.08 -0.08 5 1 -0.29 -0.05 0.11 -0.04 -0.01 0.00 0.47 0.07 -0.08 6 1 -0.29 -0.06 0.14 0.00 0.00 -0.01 -0.41 -0.08 0.29 7 6 0.09 0.02 -0.08 0.03 0.09 0.07 0.01 -0.01 0.01 8 6 -0.08 0.04 0.07 0.12 -0.13 0.13 0.00 0.00 0.02 9 1 0.09 0.02 -0.17 -0.14 0.08 -0.30 0.02 -0.01 0.02 10 1 0.01 0.13 0.00 0.10 0.48 0.17 -0.02 -0.02 0.02 11 1 -0.25 0.07 0.22 0.22 -0.05 0.08 0.03 0.00 -0.01 12 6 0.08 0.04 -0.07 -0.12 -0.13 -0.13 0.00 0.00 0.02 13 6 -0.09 0.02 0.08 -0.03 0.09 -0.07 0.01 0.01 0.01 14 1 0.25 0.07 -0.22 -0.22 -0.04 -0.08 0.03 0.00 -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 -- 712.9817 796.8501 863.1842 Red. masses -- 1.1619 1.2235 1.0314 Frc consts -- 0.3480 0.4577 0.4528 IR Inten -- 23.7984 0.0023 9.0532 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 6 -0.03 0.00 0.02 -0.02 -0.01 0.01 -0.01 0.00 -0.03 3 1 -0.04 0.01 0.04 0.06 -0.02 -0.04 0.22 0.42 0.16 4 1 0.01 -0.02 0.02 0.03 0.02 -0.03 -0.05 -0.42 0.26 5 1 0.01 0.02 0.02 -0.03 0.02 0.03 -0.04 0.42 0.26 6 1 -0.04 -0.01 0.04 -0.06 -0.02 0.04 0.21 -0.42 0.16 7 6 0.01 0.04 -0.02 0.02 0.03 -0.03 0.00 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 -0.32 0.10 0.31 -0.40 0.11 0.33 0.00 0.00 0.00 10 1 0.29 -0.16 -0.18 0.36 -0.14 -0.20 0.02 0.01 -0.01 11 1 -0.28 0.03 0.24 -0.05 -0.01 0.06 0.03 0.00 -0.03 12 6 0.05 -0.01 -0.03 -0.07 -0.02 0.03 -0.01 0.00 0.00 13 6 0.00 -0.04 -0.02 -0.02 0.03 0.03 0.00 0.00 0.00 14 1 -0.28 -0.02 0.24 0.05 -0.01 -0.06 0.03 0.00 -0.03 15 1 -0.32 -0.10 0.31 0.40 0.11 -0.33 0.00 0.00 0.00 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 -- 898.0606 924.2300 927.1260 Red. masses -- 1.2698 1.1337 1.0662 Frc consts -- 0.6034 0.5706 0.5400 IR Inten -- 8.8623 26.7924 0.8793 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 6 0.05 0.04 -0.03 0.00 -0.01 -0.01 0.01 0.00 0.05 3 1 0.21 0.03 -0.10 -0.07 0.02 0.05 -0.45 -0.02 0.25 4 1 0.23 -0.01 -0.07 -0.09 -0.02 0.03 0.46 0.02 -0.13 5 1 0.24 0.01 -0.07 -0.10 0.02 0.03 -0.46 0.02 0.13 6 1 0.21 -0.03 -0.10 -0.07 -0.02 0.04 0.45 -0.02 -0.25 7 6 -0.03 -0.01 0.05 -0.01 0.04 0.01 0.00 0.00 0.00 8 6 0.01 -0.04 -0.04 0.04 0.02 -0.04 -0.01 0.00 -0.01 9 1 -0.32 0.02 -0.06 0.45 -0.03 -0.03 -0.01 0.00 -0.02 10 1 -0.27 0.26 0.21 -0.27 -0.11 0.05 0.05 0.01 -0.02 11 1 -0.20 0.06 0.19 -0.34 0.02 0.27 0.00 -0.02 -0.03 12 6 0.01 0.04 -0.04 0.04 -0.02 -0.04 0.01 0.00 0.01 13 6 -0.03 0.01 0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 14 1 -0.20 -0.06 0.19 -0.34 -0.02 0.27 0.00 -0.02 0.03 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 -- 954.7024 973.5459 1035.6380 Red. masses -- 1.3240 1.4214 1.1319 Frc consts -- 0.7110 0.7937 0.7153 IR Inten -- 5.4526 2.0752 0.7627 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 6 0.02 0.03 -0.01 0.01 0.00 0.00 0.04 0.00 -0.02 3 1 0.21 0.02 -0.10 0.00 0.02 0.01 0.28 0.05 -0.16 4 1 0.21 0.02 -0.07 0.04 -0.01 0.00 0.29 0.10 -0.10 5 1 0.20 -0.02 -0.07 -0.04 -0.01 0.00 -0.29 0.10 0.10 6 1 0.21 -0.02 -0.10 0.00 0.02 -0.01 -0.28 0.05 0.16 7 6 0.01 0.10 -0.03 -0.02 0.02 0.02 -0.03 -0.03 0.02 8 6 -0.04 0.02 0.03 0.10 -0.02 -0.08 0.01 0.02 -0.02 9 1 0.04 0.11 0.42 0.17 -0.01 -0.05 0.19 -0.08 -0.27 10 1 -0.31 -0.23 -0.01 -0.20 0.00 0.07 0.39 -0.02 -0.12 11 1 0.10 -0.11 -0.17 -0.48 0.03 0.42 0.03 0.07 0.00 12 6 -0.04 -0.02 0.03 -0.10 -0.02 0.08 -0.01 0.02 0.02 13 6 0.01 -0.10 -0.03 0.02 0.02 -0.02 0.03 -0.03 -0.02 14 1 0.10 0.11 -0.17 0.48 0.03 -0.42 -0.03 0.07 0.00 15 1 0.04 -0.11 0.42 -0.17 -0.01 0.05 -0.19 -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 -- 1047.8457 1092.3292 1092.7077 Red. masses -- 1.4822 1.2140 1.3306 Frc consts -- 0.9589 0.8535 0.9360 IR Inten -- 10.1550 110.8315 2.7290 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.05 0.01 -0.02 0.08 0.01 -0.02 2 6 -0.03 0.00 0.01 0.04 -0.01 -0.02 -0.09 0.01 0.02 3 1 -0.13 -0.02 0.08 -0.32 -0.08 0.17 -0.24 -0.08 0.12 4 1 -0.20 -0.04 0.05 -0.39 -0.08 0.11 -0.31 0.00 0.06 5 1 0.20 -0.04 -0.05 -0.34 0.08 0.10 0.37 -0.02 -0.08 6 1 0.13 -0.02 -0.08 -0.28 0.07 0.15 0.29 -0.10 -0.15 7 6 -0.01 -0.10 0.04 0.05 -0.02 -0.04 -0.07 0.04 0.04 8 6 -0.01 0.06 -0.07 0.00 -0.02 0.02 0.01 -0.01 -0.01 9 1 -0.39 -0.05 -0.28 -0.23 0.04 0.14 0.34 -0.03 -0.11 10 1 0.15 0.31 0.10 -0.30 0.04 0.10 0.35 -0.14 -0.16 11 1 -0.04 0.20 0.06 0.00 -0.06 -0.01 0.00 -0.07 -0.04 12 6 0.01 0.06 0.07 0.00 0.01 0.03 -0.01 -0.02 0.00 13 6 0.01 -0.10 -0.04 0.06 0.02 -0.05 0.06 0.03 -0.03 14 1 0.04 0.20 -0.06 0.00 0.05 0.00 0.00 -0.08 0.04 15 1 0.39 -0.05 0.28 -0.28 -0.04 0.16 -0.30 -0.03 0.08 16 1 -0.15 0.31 -0.10 -0.35 -0.06 0.12 -0.29 -0.13 0.14 22 23 24 A A A Frequencies -- 1132.4385 1176.4170 1247.8372 Red. masses -- 1.4926 1.2991 1.1551 Frc consts -- 1.1277 1.0593 1.0597 IR Inten -- 0.3246 3.2341 0.8774 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 6 -0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 3 1 -0.14 -0.46 -0.12 -0.05 -0.01 0.03 0.04 0.00 -0.03 4 1 0.03 0.44 -0.17 -0.04 0.00 0.01 0.01 -0.01 0.01 5 1 -0.03 0.44 0.17 -0.04 0.00 0.01 -0.01 -0.01 -0.01 6 1 0.14 -0.46 0.12 -0.05 0.01 0.03 -0.04 0.00 0.03 7 6 0.01 0.00 0.00 0.03 0.04 0.02 0.05 0.00 0.05 8 6 0.00 0.00 0.00 -0.06 0.07 -0.04 -0.01 0.03 -0.02 9 1 -0.03 0.00 0.02 0.04 0.06 0.14 0.03 0.01 0.08 10 1 -0.07 0.04 0.04 0.04 0.17 0.05 0.12 0.20 0.10 11 1 -0.01 0.01 0.01 0.20 0.60 0.13 -0.26 -0.55 -0.21 12 6 0.00 0.00 0.00 -0.06 -0.07 -0.04 0.01 0.03 0.02 13 6 -0.01 0.00 0.00 0.03 -0.04 0.02 -0.05 0.00 -0.05 14 1 0.01 0.01 -0.01 0.20 -0.60 0.13 0.26 -0.55 0.21 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 -- 1298.0664 1306.1343 1324.1712 Red. masses -- 1.1636 1.0428 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1900 0.3209 23.8699 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 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 3 1 0.03 0.00 -0.02 0.08 0.43 0.23 -0.07 -0.39 -0.29 4 1 0.02 -0.01 0.00 -0.11 0.44 -0.22 0.15 -0.41 0.26 5 1 0.02 0.01 0.00 -0.11 -0.44 -0.22 -0.15 -0.41 -0.26 6 1 0.03 0.00 -0.02 0.08 -0.43 0.23 0.07 -0.39 0.28 7 6 -0.02 0.01 -0.03 0.00 -0.01 -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 -0.16 -0.01 -0.30 -0.04 0.00 0.02 -0.01 0.00 -0.02 10 1 -0.19 -0.42 -0.12 -0.04 0.02 0.01 0.01 -0.02 -0.01 11 1 0.19 0.30 0.16 0.00 0.01 0.01 0.00 0.01 0.00 12 6 0.04 0.04 0.05 0.01 0.00 0.01 0.00 0.00 0.00 13 6 -0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 14 1 0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 0.01 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 -- 1328.2341 1388.6755 1443.9101 Red. masses -- 1.1035 2.1695 3.9003 Frc consts -- 1.1470 2.4650 4.7910 IR Inten -- 9.6793 15.5474 1.3734 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 0.26 0.03 2 6 0.00 0.00 0.00 0.02 0.04 -0.01 -0.07 -0.26 0.03 3 1 0.00 0.00 -0.01 -0.05 0.02 0.08 0.14 -0.04 -0.31 4 1 0.00 -0.02 0.01 -0.08 0.03 -0.02 0.30 -0.06 0.12 5 1 0.00 -0.02 -0.01 -0.08 -0.03 -0.02 0.30 0.05 0.12 6 1 0.00 0.00 0.01 -0.05 -0.02 0.08 0.14 0.04 -0.31 7 6 -0.03 -0.02 -0.03 0.10 0.07 0.12 0.03 -0.08 -0.06 8 6 -0.02 -0.03 -0.03 -0.07 0.12 -0.06 0.05 0.21 0.04 9 1 0.26 -0.01 0.42 -0.25 0.06 -0.41 -0.24 -0.02 -0.05 10 1 0.15 0.44 0.09 -0.01 -0.32 -0.01 -0.25 0.08 0.09 11 1 0.06 0.17 0.05 -0.15 -0.18 -0.18 -0.09 -0.03 0.01 12 6 0.02 -0.03 0.03 -0.07 -0.12 -0.06 0.05 -0.21 0.04 13 6 0.03 -0.02 0.03 0.10 -0.07 0.12 0.03 0.08 -0.06 14 1 -0.05 0.17 -0.05 -0.15 0.18 -0.18 -0.09 0.03 0.01 15 1 -0.26 0.00 -0.42 -0.25 -0.06 -0.41 -0.24 0.02 -0.05 16 1 -0.15 0.44 -0.09 -0.01 0.32 -0.01 -0.25 -0.08 0.09 31 32 33 A A A Frequencies -- 1605.8035 1609.7304 2704.6722 Red. masses -- 8.9498 7.0483 1.0872 Frc consts -- 13.5972 10.7607 4.6858 IR Inten -- 1.6010 0.1671 0.7448 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 6 0.01 -0.39 -0.01 0.01 -0.01 -0.01 0.02 0.00 0.05 3 1 -0.11 0.00 -0.18 0.06 0.03 -0.02 0.24 -0.27 0.33 4 1 0.08 0.00 0.19 0.00 0.02 -0.02 0.06 0.26 0.39 5 1 0.08 0.00 0.19 0.00 0.02 0.02 -0.06 0.26 -0.39 6 1 -0.11 0.01 -0.18 -0.05 0.03 0.02 -0.24 -0.27 -0.33 7 6 0.12 0.15 0.13 0.20 0.18 0.20 0.00 0.01 -0.01 8 6 -0.14 -0.35 -0.12 -0.25 -0.21 -0.23 0.00 0.00 0.00 9 1 0.05 0.09 0.04 -0.02 0.16 -0.09 -0.01 -0.08 0.00 10 1 0.11 -0.14 0.02 0.09 -0.16 0.09 0.05 -0.05 0.14 11 1 0.01 -0.03 -0.07 0.08 0.37 0.00 -0.02 0.02 -0.03 12 6 -0.14 0.35 -0.12 0.25 -0.21 0.23 0.00 0.00 0.00 13 6 0.12 -0.15 0.13 -0.20 0.19 -0.20 0.00 0.01 0.01 14 1 0.01 0.03 -0.07 -0.08 0.37 0.00 0.02 0.02 0.03 15 1 0.05 -0.09 0.05 0.02 0.16 0.09 0.01 -0.08 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 -- 2708.6846 2711.7392 2735.7974 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7090 4.7168 4.8808 IR Inten -- 26.4621 10.0028 86.9876 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 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 3 1 0.03 -0.03 0.04 -0.06 0.07 -0.09 -0.24 0.29 -0.34 4 1 0.00 0.02 0.02 -0.02 -0.07 -0.10 -0.06 -0.27 -0.39 5 1 0.00 -0.02 0.02 0.01 -0.07 0.10 -0.06 0.27 -0.39 6 1 0.03 0.03 0.04 0.06 0.07 0.09 -0.24 -0.29 -0.34 7 6 0.01 -0.04 0.04 -0.01 0.04 -0.04 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 0.05 0.35 -0.01 -0.05 -0.37 0.01 0.01 0.06 0.00 10 1 -0.18 0.16 -0.53 0.17 -0.16 0.49 -0.01 0.01 -0.03 11 1 0.09 -0.08 0.11 -0.11 0.10 -0.14 0.02 -0.02 0.02 12 6 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 13 6 0.01 0.04 0.04 0.01 0.04 0.04 0.00 0.00 0.00 14 1 0.09 0.08 0.11 0.11 0.10 0.14 0.02 0.02 0.02 15 1 0.05 -0.36 -0.01 0.05 -0.37 -0.01 0.01 -0.06 0.00 16 1 -0.18 -0.16 -0.53 -0.17 -0.16 -0.49 -0.01 -0.01 -0.03 37 38 39 A A A Frequencies -- 2752.0872 2758.4187 2762.5846 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7200 4.7288 IR Inten -- 65.8441 90.5805 28.0839 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 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.02 0.00 3 1 0.01 -0.01 0.02 -0.19 0.20 -0.28 0.11 -0.12 0.16 4 1 -0.01 -0.02 -0.04 0.07 0.21 0.36 -0.04 -0.13 -0.21 5 1 0.01 -0.02 0.04 0.07 -0.21 0.36 0.04 -0.13 0.21 6 1 -0.01 -0.01 -0.02 -0.19 -0.20 -0.28 -0.11 -0.12 -0.16 7 6 0.00 0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.02 8 6 -0.03 0.03 -0.03 0.01 -0.01 0.02 0.00 0.00 0.00 9 1 -0.02 -0.16 0.01 0.04 0.28 -0.03 0.06 0.50 -0.05 10 1 0.04 -0.03 0.11 0.02 -0.04 0.07 0.10 -0.13 0.32 11 1 0.37 -0.32 0.47 -0.16 0.14 -0.20 0.02 -0.01 0.02 12 6 0.03 0.03 0.03 0.01 0.01 0.02 0.00 0.00 0.00 13 6 0.00 0.02 0.01 0.00 0.02 0.00 0.01 -0.03 0.02 14 1 -0.37 -0.32 -0.47 -0.16 -0.14 -0.20 -0.01 -0.01 -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 -- 2763.7489 2771.6642 2774.1176 Red. masses -- 1.0707 1.0500 1.0525 Frc consts -- 4.8183 4.7523 4.7721 IR Inten -- 118.3062 24.6847 141.0931 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.01 0.02 0.00 -0.01 0.04 0.00 2 6 0.00 0.01 0.00 -0.01 -0.02 0.00 0.01 0.04 0.00 3 1 -0.07 0.07 -0.11 0.12 -0.13 0.18 0.21 -0.22 0.31 4 1 0.03 0.10 0.16 -0.04 -0.12 -0.20 -0.07 -0.22 -0.37 5 1 0.03 -0.10 0.16 -0.04 0.12 -0.20 0.07 -0.22 0.37 6 1 -0.07 -0.07 -0.11 0.12 0.13 0.18 -0.21 -0.22 -0.31 7 6 -0.01 0.00 -0.02 -0.01 -0.03 -0.02 0.01 0.01 0.01 8 6 -0.03 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.01 0.10 -0.01 0.06 0.51 -0.05 -0.03 -0.26 0.03 10 1 0.07 -0.07 0.20 0.09 -0.12 0.29 -0.06 0.07 -0.19 11 1 0.34 -0.29 0.42 -0.04 0.03 -0.04 -0.04 0.03 -0.05 12 6 -0.03 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 13 6 -0.01 0.00 -0.02 -0.01 0.03 -0.02 -0.01 0.01 -0.01 14 1 0.34 0.29 0.42 -0.04 -0.03 -0.05 0.04 0.03 0.05 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 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.23250 466.80119 734.92628 X 0.99964 0.00043 0.02687 Y -0.00043 1.00000 -0.00003 Z -0.02687 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39931 3.86619 2.45568 1 imaginary frequencies ignored. Zero-point vibrational energy 339298.8 (Joules/Mol) 81.09436 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.82 288.70 391.82 510.89 585.45 (Kelvin) 672.73 852.39 952.55 1025.82 1146.49 1241.93 1292.11 1329.76 1333.93 1373.60 1400.71 1490.05 1507.61 1571.62 1572.16 1629.32 1692.60 1795.36 1867.63 1879.23 1905.18 1911.03 1997.99 2077.46 2310.39 2316.04 3891.42 3897.19 3901.58 3936.20 3959.63 3968.74 3974.74 3976.41 3987.80 3991.33 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= 0.212629 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.775 77.505 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 11.931 Vibration 1 0.617 1.908 2.735 Vibration 2 0.638 1.839 2.127 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 0.128759D-45 -45.890221 -105.666139 Total V=0 0.356689D+14 13.552289 31.205299 Vib (Bot) 0.328044D-58 -58.484068 -134.664543 Vib (Bot) 1 0.139899D+01 0.145814 0.335749 Vib (Bot) 2 0.993445D+00 -0.002856 -0.006576 Vib (Bot) 3 0.708808D+00 -0.149471 -0.344170 Vib (Bot) 4 0.517861D+00 -0.285787 -0.658048 Vib (Bot) 5 0.435798D+00 -0.360714 -0.830576 Vib (Bot) 6 0.361481D+00 -0.441915 -1.017546 Vib (Bot) 7 0.254001D+00 -0.595165 -1.370418 Vib (V=0) 0.908746D+01 0.958443 2.206896 Vib (V=0) 1 0.198565D+01 0.297904 0.685948 Vib (V=0) 2 0.161218D+01 0.207412 0.477584 Vib (V=0) 3 0.136742D+01 0.135900 0.312922 Vib (V=0) 4 0.121985D+01 0.086305 0.198726 Vib (V=0) 5 0.116326D+01 0.065679 0.151231 Vib (V=0) 6 0.111698D+01 0.048047 0.110632 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 0.134292D+06 5.128049 11.807770 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008189 0.000045522 -0.000009925 2 6 0.000009113 -0.000052195 0.000000124 3 1 0.000009913 0.000003151 -0.000007273 4 1 0.000015278 0.000002834 -0.000001324 5 1 0.000006456 -0.000002775 0.000001661 6 1 0.000029829 -0.000005962 -0.000017729 7 6 -0.000027766 -0.000007262 -0.000017718 8 6 0.000016999 -0.000017161 0.000015473 9 1 -0.000016341 0.000003909 0.000003578 10 1 -0.000021926 0.000008474 0.000012834 11 1 -0.000004138 0.000002014 0.000005261 12 6 0.000022490 0.000025186 0.000006201 13 6 -0.000031566 0.000004142 0.000003950 14 1 -0.000000130 -0.000001799 0.000002407 15 1 -0.000006992 -0.000002038 -0.000002128 16 1 -0.000009409 -0.000006040 0.000004606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052195 RMS 0.000015932 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042755 RMS 0.000008476 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 --- -0.09067 0.00167 0.00613 0.00756 0.01017 Eigenvalues --- 0.01227 0.01520 0.01646 0.01867 0.02038 Eigenvalues --- 0.02118 0.02496 0.02570 0.02886 0.03174 Eigenvalues --- 0.03907 0.04340 0.04542 0.04730 0.05584 Eigenvalues --- 0.06034 0.06111 0.06926 0.08344 0.09931 Eigenvalues --- 0.10826 0.10935 0.12413 0.21565 0.22360 Eigenvalues --- 0.24866 0.26004 0.26486 0.26990 0.27080 Eigenvalues --- 0.27204 0.27700 0.27824 0.39967 0.54354 Eigenvalues --- 0.55794 0.63915 Eigenvectors required to have negative eigenvalues: R4 R8 D44 D47 A26 1 0.57062 0.51312 -0.21234 -0.19373 0.17080 D35 R15 R1 D34 R9 1 0.16623 0.15524 -0.15259 0.14906 0.13923 Angle between quadratic step and forces= 65.12 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019932 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61117 -0.00004 0.00000 -0.00002 -0.00002 2.61114 R2 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R3 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R4 3.99642 0.00002 0.00000 -0.00016 -0.00016 3.99626 R5 4.40796 0.00001 0.00000 0.00042 0.00042 4.40839 R6 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R7 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R8 3.99596 0.00003 0.00000 0.00030 0.00030 3.99626 R9 4.40756 0.00001 0.00000 0.00083 0.00083 4.40838 R10 4.29807 0.00002 0.00000 0.00180 0.00180 4.29987 R11 2.60739 -0.00003 0.00000 -0.00001 -0.00001 2.60738 R12 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 R13 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R14 2.05916 0.00000 0.00000 0.00002 0.00002 2.05918 R15 2.66672 -0.00003 0.00000 -0.00012 -0.00012 2.66661 R16 2.60736 -0.00002 0.00000 0.00002 0.00002 2.60738 R17 2.05916 0.00000 0.00000 0.00001 0.00001 2.05918 R18 2.04451 0.00000 0.00000 0.00002 0.00002 2.04454 R19 2.05142 -0.00001 0.00000 -0.00002 -0.00002 2.05141 A1 2.11019 0.00000 0.00000 -0.00006 -0.00006 2.11013 A2 2.10577 0.00000 0.00000 -0.00003 -0.00003 2.10574 A3 1.91788 0.00000 0.00000 0.00002 0.00002 1.91790 A4 1.72103 0.00000 0.00000 0.00010 0.00010 1.72113 A5 1.99334 0.00000 0.00000 -0.00009 -0.00009 1.99325 A6 1.56374 0.00000 0.00000 0.00027 0.00027 1.56401 A7 1.28211 0.00000 0.00000 0.00024 0.00024 1.28235 A8 1.57195 0.00001 0.00000 0.00013 0.00013 1.57209 A9 2.04290 0.00000 0.00000 0.00007 0.00007 2.04296 A10 2.10577 0.00000 0.00000 -0.00003 -0.00003 2.10574 A11 2.11016 0.00000 0.00000 -0.00003 -0.00003 2.11013 A12 1.91788 0.00000 0.00000 0.00002 0.00002 1.91790 A13 1.72106 0.00001 0.00000 0.00007 0.00007 1.72113 A14 1.99336 0.00000 0.00000 -0.00011 -0.00011 1.99325 A15 1.57216 0.00000 0.00000 -0.00007 -0.00007 1.57209 A16 2.04313 0.00000 0.00000 -0.00016 -0.00016 2.04296 A17 1.56355 0.00001 0.00000 0.00046 0.00046 1.56401 A18 1.74415 0.00000 0.00000 -0.00014 -0.00014 1.74401 A19 1.78109 0.00001 0.00000 0.00025 0.00025 1.78134 A20 2.11123 0.00000 0.00000 -0.00010 -0.00010 2.11113 A21 2.12520 0.00000 0.00000 0.00000 0.00000 2.12521 A22 1.97867 0.00000 0.00000 -0.00005 -0.00005 1.97862 A23 2.09691 0.00000 0.00000 -0.00006 -0.00006 2.09686 A24 2.10679 0.00000 0.00000 0.00005 0.00005 2.10684 A25 2.06544 0.00000 0.00000 0.00002 0.00002 2.06545 A26 1.42020 0.00001 0.00000 -0.00026 -0.00026 1.41994 A27 2.10677 0.00001 0.00000 0.00007 0.00007 2.10684 A28 2.06544 0.00000 0.00000 0.00002 0.00002 2.06545 A29 2.09693 -0.00001 0.00000 -0.00008 -0.00008 2.09686 A30 1.74408 0.00000 0.00000 -0.00007 -0.00007 1.74401 A31 1.78131 0.00000 0.00000 0.00003 0.00003 1.78134 A32 2.11123 0.00000 0.00000 -0.00011 -0.00011 2.11113 A33 2.12519 0.00000 0.00000 0.00002 0.00002 2.12521 A34 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97862 D1 2.71445 -0.00001 0.00000 -0.00016 -0.00016 2.71429 D2 -0.00032 0.00000 0.00000 0.00032 0.00032 0.00000 D3 -1.78017 -0.00001 0.00000 -0.00025 -0.00025 -1.78043 D4 -1.32332 -0.00001 0.00000 -0.00033 -0.00033 -1.32365 D5 -0.00034 0.00000 0.00000 0.00034 0.00034 0.00000 D6 -2.71512 0.00001 0.00000 0.00083 0.00083 -2.71429 D7 1.78822 0.00000 0.00000 0.00025 0.00025 1.78847 D8 2.24508 0.00000 0.00000 0.00017 0.00017 2.24525 D9 -1.78864 0.00000 0.00000 0.00017 0.00017 -1.78847 D10 1.77977 0.00001 0.00000 0.00065 0.00065 1.78043 D11 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D12 0.45678 0.00000 0.00000 0.00000 0.00000 0.45678 D13 -2.24543 0.00000 0.00000 0.00018 0.00018 -2.24525 D14 1.32299 0.00001 0.00000 0.00066 0.00066 1.32365 D15 -0.45686 0.00000 0.00000 0.00009 0.00009 -0.45678 D16 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D17 0.90890 -0.00001 0.00000 -0.00007 -0.00007 0.90882 D18 3.08806 -0.00001 0.00000 -0.00020 -0.00020 3.08785 D19 3.05446 0.00000 0.00000 -0.00001 -0.00001 3.05445 D20 -1.04957 0.00000 0.00000 -0.00014 -0.00014 -1.04971 D21 -1.23538 0.00000 0.00000 -0.00011 -0.00011 -1.23549 D22 0.94378 0.00000 0.00000 -0.00024 -0.00024 0.94354 D23 -0.90880 0.00000 0.00000 -0.00003 -0.00003 -0.90882 D24 -3.08790 0.00000 0.00000 0.00004 0.00004 -3.08785 D25 1.23557 0.00000 0.00000 -0.00008 -0.00008 1.23549 D26 -0.94353 0.00000 0.00000 -0.00001 -0.00001 -0.94354 D27 -3.05425 0.00000 0.00000 -0.00019 -0.00019 -3.05445 D28 1.04983 0.00000 0.00000 -0.00012 -0.00012 1.04971 D29 0.87125 0.00000 0.00000 -0.00012 -0.00012 0.87113 D30 -1.91852 -0.00001 0.00000 -0.00020 -0.00020 -1.91871 D31 1.04080 0.00000 0.00000 -0.00011 -0.00011 1.04069 D32 0.01222 0.00000 0.00000 -0.00003 -0.00003 0.01219 D33 2.97153 0.00001 0.00000 0.00006 0.00006 2.97159 D34 2.74000 0.00000 0.00000 -0.00047 -0.00047 2.73953 D35 -0.58387 0.00000 0.00000 -0.00038 -0.00038 -0.58425 D36 2.14223 0.00000 0.00000 -0.00009 -0.00009 2.14214 D37 -1.38441 -0.00001 0.00000 -0.00052 -0.00052 -1.38493 D38 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D39 -2.96266 0.00000 0.00000 0.00004 0.00004 -2.96261 D40 2.96242 0.00001 0.00000 0.00020 0.00020 2.96261 D41 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D42 -1.04054 0.00000 0.00000 -0.00015 -0.00015 -1.04069 D43 -2.97150 -0.00001 0.00000 -0.00009 -0.00009 -2.97159 D44 0.58407 0.00000 0.00000 0.00018 0.00018 0.58425 D45 1.91878 0.00000 0.00000 -0.00006 -0.00006 1.91871 D46 -0.01218 0.00000 0.00000 -0.00001 -0.00001 -0.01219 D47 -2.73980 0.00000 0.00000 0.00027 0.00027 -2.73953 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000947 0.001800 YES RMS Displacement 0.000199 0.001200 YES Predicted change in Energy=-5.081416D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0828 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0833 -DE/DX = 0.0 ! ! R4 R(1,13) 2.1148 -DE/DX = 0.0 ! ! R5 R(1,16) 2.3326 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0833 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0828 -DE/DX = 0.0 ! ! R8 R(2,7) 2.1146 -DE/DX = 0.0 ! ! R9 R(2,10) 2.3324 -DE/DX = 0.0 ! ! R10 R(6,10) 2.2744 -DE/DX = 0.0 ! ! R11 R(7,8) 1.3798 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0819 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0856 -DE/DX = 0.0 ! ! R14 R(8,11) 1.0897 -DE/DX = 0.0 ! ! R15 R(8,12) 1.4112 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3798 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0897 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0819 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.9047 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6515 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.8863 -DE/DX = 0.0 ! ! A4 A(2,1,16) 98.6077 -DE/DX = 0.0 ! ! A5 A(3,1,4) 114.2099 -DE/DX = 0.0 ! ! A6 A(3,1,13) 89.5954 -DE/DX = 0.0 ! ! A7 A(3,1,16) 73.4595 -DE/DX = 0.0 ! ! A8 A(4,1,13) 90.0662 -DE/DX = 0.0 ! ! A9 A(4,1,16) 117.0494 -DE/DX = 0.0 ! ! A10 A(1,2,5) 120.6515 -DE/DX = 0.0 ! ! A11 A(1,2,6) 120.9032 -DE/DX = 0.0 ! ! A12 A(1,2,7) 109.8864 -DE/DX = 0.0 ! ! A13 A(1,2,10) 98.6095 -DE/DX = 0.0 ! ! A14 A(5,2,6) 114.211 -DE/DX = 0.0 ! ! A15 A(5,2,7) 90.0781 -DE/DX = 0.0 ! ! A16 A(5,2,10) 117.0625 -DE/DX = 0.0 ! ! A17 A(6,2,7) 89.5848 -DE/DX = 0.0 ! ! A18 A(2,7,8) 99.9323 -DE/DX = 0.0 ! ! A19 A(2,7,9) 102.0491 -DE/DX = 0.0 ! ! A20 A(8,7,9) 120.9643 -DE/DX = 0.0 ! ! A21 A(8,7,10) 121.7652 -DE/DX = 0.0 ! ! A22 A(9,7,10) 113.3695 -DE/DX = 0.0 ! ! A23 A(7,8,11) 120.1442 -DE/DX = 0.0 ! ! A24 A(7,8,12) 120.7102 -DE/DX = 0.0 ! ! A25 A(11,8,12) 118.3407 -DE/DX = 0.0 ! ! A26 A(6,10,7) 81.3716 -DE/DX = 0.0 ! ! A27 A(8,12,13) 120.7088 -DE/DX = 0.0 ! ! A28 A(8,12,14) 118.3409 -DE/DX = 0.0 ! ! A29 A(13,12,14) 120.1454 -DE/DX = 0.0 ! ! A30 A(1,13,12) 99.9281 -DE/DX = 0.0 ! ! A31 A(1,13,15) 102.0618 -DE/DX = 0.0 ! ! A32 A(12,13,15) 120.9647 -DE/DX = 0.0 ! ! A33 A(12,13,16) 121.7641 -DE/DX = 0.0 ! ! A34 A(15,13,16) 113.367 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 155.5265 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -0.0186 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) -101.9964 -DE/DX = 0.0 ! ! D4 D(3,1,2,10) -75.8205 -DE/DX = 0.0 ! ! D5 D(4,1,2,5) -0.0196 -DE/DX = 0.0 ! ! D6 D(4,1,2,6) -155.5647 -DE/DX = 0.0 ! ! D7 D(4,1,2,7) 102.4575 -DE/DX = 0.0 ! ! D8 D(4,1,2,10) 128.6334 -DE/DX = 0.0 ! ! D9 D(13,1,2,5) -102.4815 -DE/DX = 0.0 ! ! D10 D(13,1,2,6) 101.9735 -DE/DX = 0.0 ! ! D11 D(13,1,2,7) -0.0044 -DE/DX = 0.0 ! ! D12 D(13,1,2,10) 26.1716 -DE/DX = 0.0 ! ! D13 D(16,1,2,5) -128.6535 -DE/DX = 0.0 ! ! D14 D(16,1,2,6) 75.8015 -DE/DX = 0.0 ! ! D15 D(16,1,2,7) -26.1764 -DE/DX = 0.0 ! ! D16 D(16,1,2,10) -0.0004 -DE/DX = 0.0 ! ! D17 D(2,1,13,12) 52.0759 -DE/DX = 0.0 ! ! D18 D(2,1,13,15) 176.9326 -DE/DX = 0.0 ! ! D19 D(3,1,13,12) 175.0077 -DE/DX = 0.0 ! ! D20 D(3,1,13,15) -60.1357 -DE/DX = 0.0 ! ! D21 D(4,1,13,12) -70.7823 -DE/DX = 0.0 ! ! D22 D(4,1,13,15) 54.0744 -DE/DX = 0.0 ! ! D23 D(1,2,7,8) -52.0701 -DE/DX = 0.0 ! ! D24 D(1,2,7,9) -176.9234 -DE/DX = 0.0 ! ! D25 D(5,2,7,8) 70.7932 -DE/DX = 0.0 ! ! D26 D(5,2,7,9) -54.0601 -DE/DX = 0.0 ! ! D27 D(6,2,7,8) -174.9957 -DE/DX = 0.0 ! ! D28 D(6,2,7,9) 60.151 -DE/DX = 0.0 ! ! D29 D(7,6,10,2) 49.9192 -DE/DX = 0.0 ! ! D30 D(2,7,8,11) -109.923 -DE/DX = 0.0 ! ! D31 D(2,7,8,12) 59.6333 -DE/DX = 0.0 ! ! D32 D(9,7,8,11) 0.6999 -DE/DX = 0.0 ! ! D33 D(9,7,8,12) 170.2562 -DE/DX = 0.0 ! ! D34 D(10,7,8,11) 156.9906 -DE/DX = 0.0 ! ! D35 D(10,7,8,12) -33.453 -DE/DX = 0.0 ! ! D36 D(8,7,10,6) 122.7406 -DE/DX = 0.0 ! ! D37 D(9,7,10,6) -79.3211 -DE/DX = 0.0 ! ! D38 D(7,8,12,13) -0.0068 -DE/DX = 0.0 ! ! D39 D(7,8,12,14) -169.7477 -DE/DX = 0.0 ! ! D40 D(11,8,12,13) 169.7339 -DE/DX = 0.0 ! ! D41 D(11,8,12,14) -0.0069 -DE/DX = 0.0 ! ! D42 D(8,12,13,1) -59.6186 -DE/DX = 0.0 ! ! D43 D(8,12,13,15) -170.2544 -DE/DX = 0.0 ! ! D44 D(8,12,13,16) 33.4646 -DE/DX = 0.0 ! ! D45 D(14,12,13,1) 109.9377 -DE/DX = 0.0 ! ! D46 D(14,12,13,15) -0.6981 -DE/DX = 0.0 ! ! D47 D(14,12,13,16) -156.9791 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RPM6|ZDO|C6H10|XY3513|26-Jan-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,1.4534018661,-0.6962274065,-0.2399126269|C,1.45 852072,0.6855329321,-0.2397392493|H,1.971023717,-1.2543807595,0.530135 7031|H,1.2966057827,-1.2478323835,-1.1590153241|H,1.3061307277,1.23851 47421,-1.1587589512|H,1.9800269404,1.2396240679,0.5306369996|C,-0.3822 841543,1.4115482005,0.505748217|C,-1.2576704045,0.7102306367,-0.297754 7523|H,-0.2633154994,2.4815035962,0.3981274111|H,-0.0775187892,1.04016 57416,1.4792173473|H,-1.8342855033,1.2297063912,-1.0626210215|C,-1.263 0266771,-0.7009278152,-0.29776673|C,-0.39289065,-1.4088499332,0.505622 8507|H,-1.8436612,-1.2160010244,-1.0625714504|H,-0.2820164066,-2.47966 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THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 14:25:29 2018.