Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5492. 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 31-Jan-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_1\TS_zero.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 -0.35818 1.44193 0.51712 H 0.01613 1.02935 1.44826 H -0.19773 2.50815 0.42683 C -1.21748 0.77518 -0.29342 H -1.76426 1.29561 -1.08003 C -1.28579 -0.66415 -0.29527 H -1.87945 -1.12821 -1.08331 C -0.49601 -1.41164 0.51467 H -0.08045 -1.03808 1.44447 H -0.43395 -2.48745 0.42022 C 1.47239 -0.73999 -0.25372 H 1.89856 -1.33731 0.54169 H 1.22515 -1.30188 -1.14578 C 1.52978 0.61432 -0.25144 H 1.33711 1.19688 -1.1441 H 2.01062 1.16912 0.54417 Add virtual bond connecting atoms C11 and C8 Dist= 4.19D+00. Add virtual bond connecting atoms C11 and H9 Dist= 4.38D+00. Add virtual bond connecting atoms H12 and H9 Dist= 4.15D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and H2 Dist= 4.37D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0851 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.082 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3564 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,14) 2.3135 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0902 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4409 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0903 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3559 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0848 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0817 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.2172 calculate D2E/DX2 analytically ! ! R13 R(9,11) 2.3203 calculate D2E/DX2 analytically ! ! R14 R(9,12) 2.1957 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0822 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0829 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3555 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0832 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0826 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2752 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.9843 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.9013 calculate D2E/DX2 analytically ! ! A4 A(3,1,14) 102.3744 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 98.6259 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 120.9448 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 121.4525 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 116.8801 calculate D2E/DX2 analytically ! ! A9 A(4,6,7) 116.8644 calculate D2E/DX2 analytically ! ! A10 A(4,6,8) 121.4852 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 120.9473 calculate D2E/DX2 analytically ! ! A12 A(6,8,9) 123.0444 calculate D2E/DX2 analytically ! ! A13 A(6,8,10) 121.9732 calculate D2E/DX2 analytically ! ! A14 A(6,8,11) 98.2274 calculate D2E/DX2 analytically ! ! A15 A(9,8,10) 113.287 calculate D2E/DX2 analytically ! ! A16 A(10,8,11) 102.7137 calculate D2E/DX2 analytically ! ! A17 A(8,9,12) 86.9003 calculate D2E/DX2 analytically ! ! A18 A(8,11,12) 85.8536 calculate D2E/DX2 analytically ! ! A19 A(8,11,13) 85.7343 calculate D2E/DX2 analytically ! ! A20 A(8,11,14) 109.8558 calculate D2E/DX2 analytically ! ! A21 A(9,11,13) 112.548 calculate D2E/DX2 analytically ! ! A22 A(9,11,14) 98.9432 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.1425 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 122.2463 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 121.9695 calculate D2E/DX2 analytically ! ! A26 A(1,14,11) 109.8832 calculate D2E/DX2 analytically ! ! A27 A(1,14,15) 86.1541 calculate D2E/DX2 analytically ! ! A28 A(1,14,16) 86.0799 calculate D2E/DX2 analytically ! ! A29 A(2,14,11) 98.7873 calculate D2E/DX2 analytically ! ! A30 A(2,14,15) 113.1155 calculate D2E/DX2 analytically ! ! A31 A(2,14,16) 70.046 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 121.8983 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 122.1445 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.1432 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 164.6473 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -25.3958 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 1.1337 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 171.0906 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -109.3379 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 60.619 calculate D2E/DX2 analytically ! ! D7 D(3,1,14,11) -177.6786 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,15) -55.0722 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,16) 59.4792 calculate D2E/DX2 analytically ! ! D10 D(4,1,14,11) -52.1929 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,15) 70.4135 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,16) -175.0351 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,7) -170.3493 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,8) 0.1269 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,7) -0.0026 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,8) 170.4736 calculate D2E/DX2 analytically ! ! D17 D(4,6,8,9) 24.9682 calculate D2E/DX2 analytically ! ! D18 D(4,6,8,10) -170.872 calculate D2E/DX2 analytically ! ! D19 D(4,6,8,11) -60.2383 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,9) -164.9417 calculate D2E/DX2 analytically ! ! D21 D(7,6,8,10) -0.7819 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,11) 109.8518 calculate D2E/DX2 analytically ! ! D23 D(6,8,9,12) -117.3085 calculate D2E/DX2 analytically ! ! D24 D(10,8,9,12) 77.2923 calculate D2E/DX2 analytically ! ! D25 D(6,8,11,12) 174.8118 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,13) -70.5664 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,14) 51.9514 calculate D2E/DX2 analytically ! ! D28 D(10,8,11,12) -59.6604 calculate D2E/DX2 analytically ! ! D29 D(10,8,11,13) 54.9614 calculate D2E/DX2 analytically ! ! D30 D(10,8,11,14) 177.4792 calculate D2E/DX2 analytically ! ! D31 D(8,9,11,12) -122.6069 calculate D2E/DX2 analytically ! ! D32 D(8,11,14,1) 0.1121 calculate D2E/DX2 analytically ! ! D33 D(8,11,14,2) 26.3425 calculate D2E/DX2 analytically ! ! D34 D(8,11,14,15) -97.9987 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,16) 98.241 calculate D2E/DX2 analytically ! ! D36 D(9,11,14,1) -26.0587 calculate D2E/DX2 analytically ! ! D37 D(9,11,14,2) 0.1717 calculate D2E/DX2 analytically ! ! D38 D(9,11,14,15) -124.1695 calculate D2E/DX2 analytically ! ! D39 D(9,11,14,16) 72.0702 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,1) -97.7578 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,2) -71.5274 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) 164.1314 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) 0.3711 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,1) 97.7068 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,2) 123.9372 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) -0.4041 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) -164.1643 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 -0.358176 1.441931 0.517116 2 1 0 0.016132 1.029346 1.448259 3 1 0 -0.197730 2.508154 0.426831 4 6 0 -1.217484 0.775175 -0.293420 5 1 0 -1.764261 1.295606 -1.080033 6 6 0 -1.285788 -0.664153 -0.295274 7 1 0 -1.879452 -1.128213 -1.083310 8 6 0 -0.496005 -1.411636 0.514665 9 1 0 -0.080449 -1.038076 1.444467 10 1 0 -0.433953 -2.487446 0.420221 11 6 0 1.472386 -0.739994 -0.253717 12 1 0 1.898558 -1.337313 0.541692 13 1 0 1.225153 -1.301878 -1.145781 14 6 0 1.529779 0.614315 -0.251439 15 1 0 1.337106 1.196876 -1.144095 16 1 0 2.010617 1.169115 0.544166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085062 0.000000 3 H 1.082001 1.809952 0.000000 4 C 1.356445 2.149385 2.135855 0.000000 5 H 2.132925 3.103700 2.488962 1.090217 0.000000 6 C 2.440498 2.757325 3.430574 1.440949 2.164587 7 H 3.388404 3.828465 4.281574 2.164489 2.426557 8 C 2.856895 2.663133 3.932103 2.440425 3.388317 9 H 2.662245 2.069680 3.691217 2.756987 3.828106 10 H 3.931302 3.691513 5.001186 3.430437 4.281584 11 C 2.950583 2.854464 3.715225 3.087509 3.911822 12 H 3.580175 3.156971 4.381236 3.856130 4.793589 13 H 3.577799 3.691257 4.360510 3.317702 3.960788 14 C 2.200000 2.313515 2.651596 2.752289 3.464307 15 H 2.386138 2.914333 2.557925 2.725327 3.103599 16 H 2.384605 2.194286 2.585264 3.358180 4.111414 6 7 8 9 10 6 C 0.000000 7 H 1.090316 0.000000 8 C 1.355909 2.132552 0.000000 9 H 2.149269 3.103900 1.084788 0.000000 10 H 2.135873 2.489495 1.081729 1.809618 0.000000 11 C 2.759529 3.474731 2.217223 2.320340 2.672435 12 H 3.360612 4.117974 2.395869 2.195681 2.603492 13 H 2.726698 3.110086 2.394058 2.912657 2.571102 14 C 3.092543 3.918070 2.965669 2.863447 3.732063 15 H 3.326184 3.969380 3.593900 3.702043 4.376981 16 H 3.864171 4.801982 3.597819 3.170929 4.400196 11 12 13 14 15 11 C 0.000000 12 H 1.082168 0.000000 13 H 1.082874 1.817222 0.000000 14 C 1.355526 2.138669 2.136455 0.000000 15 H 2.136010 3.095032 2.501261 1.083206 0.000000 16 H 2.137991 2.508933 3.094944 1.082587 1.817859 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.358177 1.441931 0.517116 2 1 0 0.016131 1.029346 1.448259 3 1 0 -0.197732 2.508154 0.426831 4 6 0 -1.217485 0.775174 -0.293420 5 1 0 -1.764262 1.295604 -1.080033 6 6 0 -1.285787 -0.664154 -0.295274 7 1 0 -1.879451 -1.128215 -1.083310 8 6 0 -0.496003 -1.411636 0.514665 9 1 0 -0.080448 -1.038076 1.444467 10 1 0 -0.433950 -2.487446 0.420221 11 6 0 1.472387 -0.739993 -0.253717 12 1 0 1.898559 -1.337311 0.541692 13 1 0 1.225154 -1.301877 -1.145781 14 6 0 1.529779 0.614317 -0.251439 15 1 0 1.337105 1.196877 -1.144095 16 1 0 2.010616 1.169117 0.544166 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3348797 3.7633093 2.3985833 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 143.5962303541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108025487299 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 1.0051 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=2.52D-03 Max=3.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.38D-04 Max=4.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.43D-05 Max=6.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.24D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.40D-06 Max=2.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.73D-07 Max=3.71D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=7.11D-08 Max=7.84D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.46D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.08D-09 Max=9.47D-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 -- -1.05863 -0.95804 -0.93355 -0.80524 -0.75249 Alpha occ. eigenvalues -- -0.66050 -0.62072 -0.58874 -0.53689 -0.51523 Alpha occ. eigenvalues -- -0.50776 -0.46081 -0.45508 -0.43926 -0.42896 Alpha occ. eigenvalues -- -0.33615 -0.33338 Alpha virt. eigenvalues -- 0.01640 0.03837 0.09227 0.17649 0.19503 Alpha virt. eigenvalues -- 0.20991 0.21543 0.21698 0.21985 0.22170 Alpha virt. eigenvalues -- 0.22885 0.23604 0.23723 0.23870 0.24638 Alpha virt. eigenvalues -- 0.24645 0.24900 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.281748 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847134 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.861880 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142640 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862888 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.139962 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863069 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.284375 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847059 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861654 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.288603 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861545 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.854460 0.000000 0.000000 0.000000 14 C 0.000000 4.286917 0.000000 0.000000 15 H 0.000000 0.000000 0.854537 0.000000 16 H 0.000000 0.000000 0.000000 0.861530 Mulliken charges: 1 1 C -0.281748 2 H 0.152866 3 H 0.138120 4 C -0.142640 5 H 0.137112 6 C -0.139962 7 H 0.136931 8 C -0.284375 9 H 0.152941 10 H 0.138346 11 C -0.288603 12 H 0.138455 13 H 0.145540 14 C -0.286917 15 H 0.145463 16 H 0.138470 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009238 4 C -0.005528 6 C -0.003031 8 C 0.006912 11 C -0.004608 14 C -0.002984 APT charges: 1 1 C -0.281748 2 H 0.152866 3 H 0.138120 4 C -0.142640 5 H 0.137112 6 C -0.139962 7 H 0.136931 8 C -0.284375 9 H 0.152941 10 H 0.138346 11 C -0.288603 12 H 0.138455 13 H 0.145540 14 C -0.286917 15 H 0.145463 16 H 0.138470 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009238 4 C -0.005528 6 C -0.003031 8 C 0.006912 11 C -0.004608 14 C -0.002984 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3080 Y= -0.0025 Z= 0.1303 Tot= 0.3344 N-N= 1.435962303541D+02 E-N=-2.451698069531D+02 KE=-2.102373451654D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.241 0.686 56.735 12.648 -0.600 26.031 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 -0.018198644 0.007969095 0.007422131 2 1 -0.000026463 0.000008262 0.000017970 3 1 -0.000004697 0.000015257 0.000012177 4 6 -0.000023993 0.000000906 -0.000051501 5 1 0.000016108 -0.000005073 0.000021131 6 6 -0.000060889 -0.000001179 -0.000025797 7 1 0.000026521 0.000002873 0.000012599 8 6 -0.018011081 -0.006109744 0.007050193 9 1 0.000033832 -0.000027802 -0.000024567 10 1 0.000000094 -0.000010984 0.000011502 11 6 0.017974206 0.006068669 -0.007087008 12 1 0.000012514 0.000013687 0.000043281 13 1 0.000014038 0.000019306 0.000014487 14 6 0.018202534 -0.007926558 -0.007443519 15 1 -0.000001438 -0.000018502 0.000027921 16 1 0.000047357 0.000001786 -0.000001000 ------------------------------------------------------------------- Cartesian Forces: Max 0.018202534 RMS 0.005987719 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017259279 RMS 0.002588060 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 --- -0.01518 0.00167 0.00598 0.00843 0.01039 Eigenvalues --- 0.01166 0.01307 0.01494 0.01624 0.01870 Eigenvalues --- 0.02106 0.02278 0.02541 0.02640 0.03103 Eigenvalues --- 0.03393 0.04017 0.04265 0.04504 0.05447 Eigenvalues --- 0.05853 0.06011 0.06609 0.08068 0.09126 Eigenvalues --- 0.10755 0.10975 0.12136 0.21823 0.22683 Eigenvalues --- 0.25055 0.26078 0.26434 0.27085 0.27245 Eigenvalues --- 0.27342 0.27684 0.27913 0.40325 0.60597 Eigenvalues --- 0.62029 0.69784 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D17 D1 1 0.52389 0.48738 0.24892 -0.21901 0.19423 D42 D47 D20 A17 D23 1 0.18536 -0.18120 -0.16883 0.15604 0.13851 RFO step: Lambda0=1.473897516D-02 Lambda=-4.10794955D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.604 Iteration 1 RMS(Cart)= 0.02625314 RMS(Int)= 0.00147189 Iteration 2 RMS(Cart)= 0.00113900 RMS(Int)= 0.00087033 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00087033 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05047 -0.00080 0.00000 -0.00009 0.00033 2.05080 R2 2.04469 0.00001 0.00000 0.00140 0.00140 2.04609 R3 2.56331 0.00047 0.00000 0.02275 0.02288 2.58619 R4 4.15740 0.01726 0.00000 -0.14919 -0.14910 4.00830 R5 4.37191 0.00363 0.00000 -0.00454 -0.00481 4.36710 R6 2.06021 -0.00003 0.00000 -0.00116 -0.00116 2.05905 R7 2.72300 0.00112 0.00000 -0.03111 -0.03089 2.69210 R8 2.06040 -0.00002 0.00000 -0.00112 -0.00112 2.05928 R9 2.56230 0.00076 0.00000 0.02286 0.02295 2.58525 R10 2.04995 0.00001 0.00000 0.00002 0.00061 2.05056 R11 2.04417 0.00001 0.00000 0.00128 0.00128 2.04545 R12 4.18994 0.01495 0.00000 -0.16070 -0.16107 4.02888 R13 4.38481 0.00369 0.00000 -0.01538 -0.01539 4.36942 R14 4.14924 0.00188 0.00000 0.06848 0.06834 4.21757 R15 2.04500 -0.00119 0.00000 0.00012 0.00024 2.04524 R16 2.04634 -0.00003 0.00000 0.00108 0.00108 2.04742 R17 2.56157 -0.00108 0.00000 0.02668 0.02647 2.58804 R18 2.04696 -0.00003 0.00000 0.00098 0.00098 2.04794 R19 2.04579 0.00002 0.00000 0.00079 0.00079 2.04658 A1 1.97703 -0.00026 0.00000 -0.00202 -0.00385 1.97318 A2 2.14648 0.00096 0.00000 -0.00871 -0.01075 2.13573 A3 2.12758 -0.00004 0.00000 -0.01213 -0.01251 2.11507 A4 1.78677 -0.00031 0.00000 -0.01337 -0.01347 1.77330 A5 1.72135 0.00329 0.00000 0.03224 0.03250 1.75385 A6 2.11089 0.00001 0.00000 -0.00734 -0.00720 2.10368 A7 2.11975 -0.00006 0.00000 -0.01315 -0.01370 2.10604 A8 2.03994 0.00013 0.00000 0.01667 0.01681 2.05675 A9 2.03967 -0.00002 0.00000 0.01658 0.01673 2.05639 A10 2.12032 0.00025 0.00000 -0.01302 -0.01362 2.10670 A11 2.11093 -0.00014 0.00000 -0.00736 -0.00721 2.10372 A12 2.14753 0.00040 0.00000 -0.00995 -0.01308 2.13445 A13 2.12883 -0.00023 0.00000 -0.01316 -0.01356 2.11528 A14 1.71439 0.00324 0.00000 0.03587 0.03623 1.75062 A15 1.97723 0.00018 0.00000 0.00059 -0.00038 1.97685 A16 1.79269 -0.00006 0.00000 -0.01468 -0.01495 1.77774 A17 1.51670 0.00498 0.00000 -0.06309 -0.06269 1.45401 A18 1.49843 -0.00099 0.00000 0.04565 0.04581 1.54424 A19 1.49635 0.00074 0.00000 0.06171 0.06265 1.55900 A20 1.91735 -0.00046 0.00000 0.00251 0.00232 1.91967 A21 1.96433 -0.00013 0.00000 0.06739 0.06730 2.03163 A22 1.72688 0.00044 0.00000 -0.00086 -0.00009 1.72680 A23 1.99216 -0.00026 0.00000 0.00083 -0.00290 1.98926 A24 2.13360 0.00118 0.00000 -0.01152 -0.01240 2.12120 A25 2.12877 -0.00074 0.00000 -0.01669 -0.01880 2.10997 A26 1.91782 -0.00150 0.00000 0.00109 0.00072 1.91854 A27 1.50367 0.00104 0.00000 0.06489 0.06594 1.56961 A28 1.50238 0.00030 0.00000 0.04885 0.04942 1.55180 A29 1.72416 -0.00011 0.00000 -0.00258 -0.00152 1.72264 A30 1.97424 -0.00015 0.00000 0.06927 0.06912 2.04336 A31 1.22253 0.00041 0.00000 0.04519 0.04505 1.26759 A32 2.12753 -0.00067 0.00000 -0.01706 -0.01928 2.10825 A33 2.13182 0.00075 0.00000 -0.01279 -0.01430 2.11752 A34 1.99217 -0.00001 0.00000 -0.00019 -0.00385 1.98833 D1 2.87364 0.00276 0.00000 -0.09628 -0.09626 2.77738 D2 -0.44324 0.00331 0.00000 -0.12095 -0.12057 -0.56381 D3 0.01979 -0.00012 0.00000 0.00439 0.00419 0.02398 D4 2.98609 0.00042 0.00000 -0.02028 -0.02012 2.96597 D5 -1.90831 -0.00209 0.00000 0.00253 0.00271 -1.90560 D6 1.05800 -0.00155 0.00000 -0.02214 -0.02160 1.03640 D7 -3.10108 0.00052 0.00000 0.00788 0.00835 -3.09273 D8 -0.96119 -0.00003 0.00000 0.01479 0.01460 -0.94659 D9 1.03811 -0.00018 0.00000 0.00258 0.00373 1.04184 D10 -0.91094 0.00161 0.00000 0.00237 0.00233 -0.90861 D11 1.22895 0.00106 0.00000 0.00928 0.00857 1.23752 D12 -3.05494 0.00091 0.00000 -0.00293 -0.00229 -3.05723 D13 -2.97316 -0.00053 0.00000 0.02440 0.02443 -2.94872 D14 0.00221 0.00007 0.00000 -0.00176 -0.00178 0.00043 D15 -0.00005 -0.00002 0.00000 -0.00147 -0.00145 -0.00150 D16 2.97533 0.00058 0.00000 -0.02764 -0.02767 2.94766 D17 0.43578 -0.00263 0.00000 0.12317 0.12277 0.55854 D18 -2.98228 -0.00100 0.00000 0.02008 0.02011 -2.96217 D19 -1.05136 0.00117 0.00000 0.02260 0.02207 -1.02929 D20 -2.87878 -0.00199 0.00000 0.09816 0.09807 -2.78071 D21 -0.01365 -0.00036 0.00000 -0.00493 -0.00459 -0.01824 D22 1.91727 0.00181 0.00000 -0.00241 -0.00263 1.91465 D23 -2.04742 0.00003 0.00000 -0.08371 -0.08335 -2.13077 D24 1.34900 -0.00141 0.00000 0.01315 0.01364 1.36265 D25 3.05104 -0.00061 0.00000 -0.00248 -0.00233 3.04871 D26 -1.23162 -0.00084 0.00000 -0.01393 -0.01307 -1.24469 D27 0.90672 -0.00143 0.00000 -0.00798 -0.00769 0.89903 D28 -1.04127 0.00036 0.00000 -0.00802 -0.00845 -1.04972 D29 0.95926 0.00012 0.00000 -0.01947 -0.01919 0.94007 D30 3.09760 -0.00046 0.00000 -0.01351 -0.01381 3.08378 D31 -2.13989 -0.00019 0.00000 -0.01135 -0.01313 -2.15302 D32 0.00196 -0.00022 0.00000 0.00303 0.00299 0.00495 D33 0.45976 -0.00091 0.00000 0.00741 0.00694 0.46670 D34 -1.71040 -0.00021 0.00000 -0.07189 -0.07169 -1.78209 D35 1.71463 -0.00053 0.00000 0.05979 0.05936 1.77399 D36 -0.45481 0.00031 0.00000 -0.00341 -0.00289 -0.45770 D37 0.00300 -0.00038 0.00000 0.00097 0.00106 0.00406 D38 -2.16717 0.00033 0.00000 -0.07833 -0.07757 -2.24474 D39 1.25786 0.00000 0.00000 0.05335 0.05348 1.31134 D40 -1.70620 0.00082 0.00000 -0.05127 -0.05088 -1.75708 D41 -1.24839 0.00012 0.00000 -0.04689 -0.04693 -1.29532 D42 2.86463 0.00083 0.00000 -0.12619 -0.12556 2.73907 D43 0.00648 0.00050 0.00000 0.00549 0.00549 0.01196 D44 1.70530 0.00006 0.00000 0.07508 0.07487 1.78017 D45 2.16311 -0.00063 0.00000 0.07946 0.07882 2.24193 D46 -0.00705 0.00008 0.00000 0.00016 0.00018 -0.00687 D47 -2.86521 -0.00025 0.00000 0.13184 0.13123 -2.73398 Item Value Threshold Converged? Maximum Force 0.017259 0.000450 NO RMS Force 0.002588 0.000300 NO Maximum Displacement 0.085522 0.001800 NO RMS Displacement 0.026431 0.001200 NO Predicted change in Energy= 5.729006D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.330196 1.423312 0.504193 2 1 0 -0.016288 1.036369 1.468285 3 1 0 -0.158876 2.487137 0.398092 4 6 0 -1.231824 0.768077 -0.289955 5 1 0 -1.780871 1.304616 -1.063199 6 6 0 -1.298166 -0.654975 -0.292690 7 1 0 -1.895927 -1.134786 -1.067259 8 6 0 -0.462571 -1.394760 0.498554 9 1 0 -0.111399 -1.039801 1.461959 10 1 0 -0.388697 -2.468739 0.385780 11 6 0 1.431068 -0.745940 -0.235301 12 1 0 1.901392 -1.332526 0.543207 13 1 0 1.249737 -1.295023 -1.151535 14 6 0 1.489315 0.622353 -0.235341 15 1 0 1.361339 1.183089 -1.153846 16 1 0 2.018396 1.163406 0.539407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085235 0.000000 3 H 1.082744 1.808418 0.000000 4 C 1.368553 2.154278 2.140045 0.000000 5 H 2.138987 3.097438 2.482861 1.089603 0.000000 6 C 2.427193 2.757696 3.412921 1.424600 2.160251 7 H 3.385977 3.830919 4.275854 2.160121 2.442118 8 C 2.821185 2.655171 3.895055 2.427213 3.385797 9 H 2.651813 2.078357 3.684205 2.755536 3.828819 10 H 3.894291 3.687314 4.961218 3.412398 4.275032 11 C 2.890424 2.858963 3.658127 3.063696 3.899583 12 H 3.546286 3.185110 4.342302 3.863125 4.805634 13 H 3.553444 3.728493 4.323224 3.340187 3.993809 14 C 2.121100 2.310972 2.568111 2.725586 3.441650 15 H 2.380775 2.965628 2.533793 2.764604 3.145866 16 H 2.363192 2.240289 2.552009 3.377582 4.125860 6 7 8 9 10 6 C 0.000000 7 H 1.089722 0.000000 8 C 1.368053 2.138660 0.000000 9 H 2.152975 3.096854 1.085111 0.000000 10 H 2.139438 2.482437 1.082408 1.810226 0.000000 11 C 2.731353 3.451413 2.131990 2.312197 2.581729 12 H 3.375643 4.129447 2.365203 2.231842 2.561302 13 H 2.763890 3.150870 2.380071 2.957732 2.534840 14 C 3.066742 3.903779 2.901242 2.864588 3.669819 15 H 3.345599 3.998727 3.564039 3.735322 4.332311 16 H 3.872788 4.815080 3.563858 3.200196 4.360067 11 12 13 14 15 11 C 0.000000 12 H 1.082295 0.000000 13 H 1.083447 1.816098 0.000000 14 C 1.369531 2.144177 2.138490 0.000000 15 H 2.137694 3.082201 2.480624 1.083723 0.000000 16 H 2.142599 2.498676 3.081233 1.083005 1.816375 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.337195 1.419155 0.505952 2 1 0 -0.008015 1.036607 1.466697 3 1 0 -0.180250 2.484971 0.397609 4 6 0 -1.239238 0.752403 -0.278076 5 1 0 -1.803299 1.281715 -1.045472 6 6 0 -1.287952 -0.671363 -0.279580 7 1 0 -1.888130 -1.158928 -1.047409 8 6 0 -0.434664 -1.400344 0.502760 9 1 0 -0.077433 -1.040586 1.462148 10 1 0 -0.348711 -2.473380 0.389568 11 6 0 1.442664 -0.728457 -0.251950 12 1 0 1.928691 -1.308786 0.521587 13 1 0 1.258173 -1.280196 -1.165955 14 6 0 1.483933 0.640452 -0.253111 15 1 0 1.339000 1.199107 -1.170364 16 1 0 2.014684 1.188403 0.515624 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4108321 3.8514491 2.4454153 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 144.0818753426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_1\TS_zero.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.000097 -0.005562 -0.006253 Ang= 0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112897449464 A.U. after 15 cycles NFock= 14 Conv=0.48D-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 -0.003995020 0.006082287 0.005192527 2 1 -0.000178010 -0.000369217 0.000445303 3 1 -0.000210026 0.000194717 0.000088754 4 6 -0.001915289 -0.005682779 -0.002981581 5 1 -0.000351938 -0.000109523 0.000158936 6 6 -0.001496887 0.005852905 -0.003105924 7 1 -0.000294211 0.000146205 0.000122747 8 6 -0.004583997 -0.005308014 0.005155963 9 1 -0.000099920 0.000120982 0.000500127 10 1 -0.000095578 -0.000175419 0.000213117 11 6 0.006845795 -0.002847449 -0.003385531 12 1 0.000123738 -0.000084407 0.000466919 13 1 -0.000616047 -0.000343998 -0.000030812 14 6 0.007936551 0.001874890 -0.003365906 15 1 -0.000800290 0.000460843 0.000077539 16 1 -0.000268872 0.000187978 0.000447821 ------------------------------------------------------------------- Cartesian Forces: Max 0.007936551 RMS 0.002864872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005905198 RMS 0.001280400 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 --- -0.03560 0.00167 0.00606 0.00843 0.01043 Eigenvalues --- 0.01182 0.01315 0.01498 0.01624 0.01870 Eigenvalues --- 0.02105 0.02271 0.02612 0.02665 0.03098 Eigenvalues --- 0.03395 0.04021 0.04274 0.04631 0.05442 Eigenvalues --- 0.05849 0.06090 0.06597 0.08047 0.09162 Eigenvalues --- 0.10749 0.10970 0.12132 0.21797 0.22664 Eigenvalues --- 0.25041 0.26078 0.26432 0.27081 0.27242 Eigenvalues --- 0.27337 0.27683 0.27911 0.40101 0.60588 Eigenvalues --- 0.62017 0.69403 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D17 D1 1 0.53958 0.50224 0.23839 -0.20684 0.19914 D20 D42 D47 A17 R13 1 -0.17098 0.17018 -0.16615 0.16383 0.12593 RFO step: Lambda0=1.268124443D-03 Lambda=-6.05939659D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01384497 RMS(Int)= 0.00040748 Iteration 2 RMS(Cart)= 0.00029146 RMS(Int)= 0.00022935 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00022935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05080 -0.00007 0.00000 0.00117 0.00149 2.05229 R2 2.04609 0.00015 0.00000 -0.00044 -0.00044 2.04565 R3 2.58619 0.00462 0.00000 0.02366 0.02367 2.60986 R4 4.00830 0.00591 0.00000 -0.06568 -0.06565 3.94265 R5 4.36710 0.00182 0.00000 0.03067 0.03047 4.39757 R6 2.05905 0.00001 0.00000 0.00004 0.00004 2.05909 R7 2.69210 -0.00250 0.00000 -0.03189 -0.03185 2.66025 R8 2.05928 0.00001 0.00000 -0.00006 -0.00006 2.05921 R9 2.58525 0.00479 0.00000 0.02384 0.02387 2.60911 R10 2.05056 0.00012 0.00000 0.00069 0.00111 2.05168 R11 2.04545 0.00015 0.00000 -0.00007 -0.00007 2.04539 R12 4.02888 0.00504 0.00000 -0.07589 -0.07586 3.95302 R13 4.36942 0.00167 0.00000 0.03504 0.03471 4.40413 R14 4.21757 0.00093 0.00000 0.09249 0.09260 4.31018 R15 2.04524 0.00010 0.00000 0.00113 0.00110 2.04634 R16 2.04742 0.00030 0.00000 0.00005 0.00005 2.04747 R17 2.58804 0.00515 0.00000 0.02647 0.02644 2.61448 R18 2.04794 0.00027 0.00000 -0.00001 -0.00001 2.04793 R19 2.04658 0.00028 0.00000 0.00056 0.00056 2.04715 A1 1.97318 0.00001 0.00000 0.00298 0.00230 1.97548 A2 2.13573 0.00014 0.00000 -0.01180 -0.01227 2.12346 A3 2.11507 0.00022 0.00000 -0.00798 -0.00814 2.10693 A4 1.77330 0.00019 0.00000 0.00721 0.00720 1.78050 A5 1.75385 0.00047 0.00000 -0.00541 -0.00543 1.74841 A6 2.10368 -0.00008 0.00000 -0.00794 -0.00793 2.09575 A7 2.10604 0.00058 0.00000 -0.00222 -0.00227 2.10378 A8 2.05675 -0.00038 0.00000 0.01135 0.01137 2.06812 A9 2.05639 -0.00038 0.00000 0.01142 0.01144 2.06783 A10 2.10670 0.00059 0.00000 -0.00257 -0.00260 2.10410 A11 2.10372 -0.00009 0.00000 -0.00793 -0.00793 2.09579 A12 2.13445 0.00016 0.00000 -0.00998 -0.01061 2.12384 A13 2.11528 0.00019 0.00000 -0.00785 -0.00804 2.10724 A14 1.75062 0.00053 0.00000 -0.00291 -0.00296 1.74766 A15 1.97685 -0.00009 0.00000 0.00046 -0.00015 1.97670 A16 1.77774 0.00011 0.00000 0.00024 0.00019 1.77794 A17 1.45401 0.00158 0.00000 -0.04925 -0.04915 1.40485 A18 1.54424 -0.00033 0.00000 0.02980 0.02976 1.57399 A19 1.55900 0.00011 0.00000 0.02561 0.02597 1.58497 A20 1.91967 -0.00041 0.00000 -0.00137 -0.00139 1.91828 A21 2.03163 -0.00017 0.00000 0.02430 0.02410 2.05573 A22 1.72680 -0.00002 0.00000 -0.00369 -0.00340 1.72340 A23 1.98926 -0.00013 0.00000 0.00114 0.00028 1.98954 A24 2.12120 0.00050 0.00000 -0.01366 -0.01392 2.10728 A25 2.10997 -0.00013 0.00000 -0.00687 -0.00733 2.10264 A26 1.91854 -0.00064 0.00000 0.00232 0.00230 1.92084 A27 1.56961 0.00008 0.00000 0.01860 0.01888 1.58850 A28 1.55180 0.00003 0.00000 0.02218 0.02214 1.57394 A29 1.72264 -0.00018 0.00000 -0.00054 -0.00037 1.72227 A30 2.04336 -0.00026 0.00000 0.01766 0.01752 2.06088 A31 1.26759 0.00008 0.00000 0.02343 0.02365 1.29124 A32 2.10825 -0.00009 0.00000 -0.00628 -0.00662 2.10163 A33 2.11752 0.00040 0.00000 -0.01134 -0.01155 2.10597 A34 1.98833 -0.00010 0.00000 0.00138 0.00090 1.98922 D1 2.77738 0.00100 0.00000 -0.05834 -0.05829 2.71909 D2 -0.56381 0.00170 0.00000 -0.05000 -0.04996 -0.61378 D3 0.02398 -0.00016 0.00000 -0.00603 -0.00606 0.01792 D4 2.96597 0.00054 0.00000 0.00230 0.00226 2.96823 D5 -1.90560 -0.00082 0.00000 -0.00774 -0.00771 -1.91330 D6 1.03640 -0.00013 0.00000 0.00059 0.00061 1.03701 D7 -3.09273 0.00028 0.00000 0.00414 0.00432 -3.08841 D8 -0.94659 0.00007 0.00000 0.00587 0.00594 -0.94065 D9 1.04184 -0.00002 0.00000 0.00663 0.00687 1.04871 D10 -0.90861 0.00077 0.00000 -0.00391 -0.00395 -0.91256 D11 1.23752 0.00057 0.00000 -0.00219 -0.00232 1.23520 D12 -3.05723 0.00047 0.00000 -0.00142 -0.00139 -3.05862 D13 -2.94872 -0.00070 0.00000 -0.00250 -0.00257 -2.95129 D14 0.00043 -0.00001 0.00000 0.00199 0.00198 0.00241 D15 -0.00150 0.00001 0.00000 0.00350 0.00350 0.00200 D16 2.94766 0.00070 0.00000 0.00800 0.00805 2.95570 D17 0.55854 -0.00146 0.00000 0.05344 0.05341 0.61195 D18 -2.96217 -0.00063 0.00000 -0.00245 -0.00241 -2.96458 D19 -1.02929 -0.00003 0.00000 -0.00756 -0.00763 -1.03692 D20 -2.78071 -0.00079 0.00000 0.06021 0.06017 -2.72054 D21 -0.01824 0.00005 0.00000 0.00432 0.00435 -0.01388 D22 1.91465 0.00064 0.00000 -0.00079 -0.00086 1.91378 D23 -2.13077 0.00055 0.00000 -0.02563 -0.02565 -2.15642 D24 1.36265 -0.00027 0.00000 0.02769 0.02773 1.39037 D25 3.04871 -0.00035 0.00000 0.00368 0.00362 3.05233 D26 -1.24469 -0.00048 0.00000 0.00320 0.00347 -1.24122 D27 0.89903 -0.00067 0.00000 0.00633 0.00640 0.90543 D28 -1.04972 0.00010 0.00000 -0.00589 -0.00616 -1.05588 D29 0.94007 -0.00003 0.00000 -0.00636 -0.00632 0.93375 D30 3.08378 -0.00021 0.00000 -0.00324 -0.00338 3.08040 D31 -2.15302 -0.00020 0.00000 -0.00783 -0.00802 -2.16104 D32 0.00495 -0.00008 0.00000 -0.00056 -0.00061 0.00434 D33 0.46670 -0.00028 0.00000 -0.00353 -0.00402 0.46268 D34 -1.78209 0.00030 0.00000 -0.02259 -0.02278 -1.80488 D35 1.77399 -0.00029 0.00000 0.02364 0.02331 1.79729 D36 -0.45770 0.00004 0.00000 0.00272 0.00320 -0.45450 D37 0.00406 -0.00016 0.00000 -0.00026 -0.00021 0.00385 D38 -2.24474 0.00042 0.00000 -0.01931 -0.01897 -2.26372 D39 1.31134 -0.00017 0.00000 0.02691 0.02712 1.33846 D40 -1.75708 0.00038 0.00000 -0.03081 -0.03051 -1.78758 D41 -1.29532 0.00019 0.00000 -0.03379 -0.03392 -1.32924 D42 2.73907 0.00076 0.00000 -0.05284 -0.05268 2.68639 D43 0.01196 0.00017 0.00000 -0.00662 -0.00659 0.00537 D44 1.78017 -0.00029 0.00000 0.02752 0.02766 1.80783 D45 2.24193 -0.00049 0.00000 0.02455 0.02424 2.26617 D46 -0.00687 0.00009 0.00000 0.00550 0.00548 -0.00139 D47 -2.73398 -0.00051 0.00000 0.05172 0.05157 -2.68240 Item Value Threshold Converged? Maximum Force 0.005905 0.000450 NO RMS Force 0.001280 0.000300 NO Maximum Displacement 0.052960 0.001800 NO RMS Displacement 0.013851 0.001200 NO Predicted change in Energy= 3.465582D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.314156 1.419779 0.505496 2 1 0 -0.041488 1.043386 1.487041 3 1 0 -0.149973 2.484198 0.396481 4 6 0 -1.225277 0.760732 -0.296307 5 1 0 -1.776611 1.308079 -1.060322 6 6 0 -1.289131 -0.645558 -0.299882 7 1 0 -1.886208 -1.136619 -1.067853 8 6 0 -0.444022 -1.388599 0.500095 9 1 0 -0.139425 -1.043290 1.483317 10 1 0 -0.374220 -2.462427 0.383684 11 6 0 1.409416 -0.754888 -0.234078 12 1 0 1.913630 -1.330482 0.532134 13 1 0 1.246630 -1.297836 -1.157454 14 6 0 1.468569 0.627369 -0.234012 15 1 0 1.353901 1.181456 -1.158288 16 1 0 2.024799 1.156509 0.530296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086025 0.000000 3 H 1.082511 1.810257 0.000000 4 C 1.381077 2.159069 2.146292 0.000000 5 H 2.145469 3.093505 2.480219 1.089622 0.000000 6 C 2.421740 2.757216 3.402643 1.407744 2.152348 7 H 3.388502 3.831827 4.274237 2.152221 2.447165 8 C 2.811384 2.655306 3.885326 2.421620 3.388623 9 H 2.655818 2.088976 3.691137 2.756925 3.831373 10 H 3.884580 3.690370 4.951722 3.402269 4.274174 11 C 2.871732 2.881174 3.649791 3.040162 3.884492 12 H 3.539445 3.220184 4.339198 3.861635 4.807889 13 H 3.547800 3.759511 4.320763 3.330105 3.992519 14 C 2.086359 2.327094 2.542639 2.697864 3.417213 15 H 2.367992 2.993984 2.525090 2.751759 3.134603 16 H 2.353855 2.279847 2.551528 3.376818 4.123561 6 7 8 9 10 6 C 0.000000 7 H 1.089689 0.000000 8 C 1.380682 2.145194 0.000000 9 H 2.158661 3.093289 1.085700 0.000000 10 H 2.146004 2.480088 1.082372 1.810600 0.000000 11 C 2.701562 3.420824 2.091849 2.330564 2.545324 12 H 3.379208 4.127507 2.358585 2.280847 2.556872 13 H 2.755173 3.138263 2.369391 2.993262 2.521614 14 C 3.038024 3.880911 2.874203 2.885475 3.650241 15 H 3.325727 3.984966 3.547949 3.762657 4.317634 16 H 3.862482 4.807129 3.545922 3.229740 4.344362 11 12 13 14 15 11 C 0.000000 12 H 1.082876 0.000000 13 H 1.083474 1.816773 0.000000 14 C 1.383522 2.149009 2.146722 0.000000 15 H 2.146316 3.079067 2.481611 1.083719 0.000000 16 H 2.148581 2.489475 3.078612 1.083304 1.817152 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.358318 1.406917 0.508095 2 1 0 -0.057472 1.042953 1.486089 3 1 0 -0.237579 2.476798 0.395823 4 6 0 -1.253918 0.711450 -0.280321 5 1 0 -1.836878 1.235619 -1.037077 6 6 0 -1.262558 -0.696267 -0.281712 7 1 0 -1.850511 -1.211505 -1.040832 8 6 0 -0.377896 -1.404399 0.507087 9 1 0 -0.073456 -1.045962 1.485649 10 1 0 -0.267616 -2.474830 0.390701 11 6 0 1.438854 -0.699522 -0.253439 12 1 0 1.975874 -1.253763 0.506197 13 1 0 1.284693 -1.249792 -1.173957 14 6 0 1.443692 0.683991 -0.255469 15 1 0 1.294527 1.231796 -1.178564 16 1 0 1.989287 1.235669 0.500523 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4175810 3.9122207 2.4776932 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 144.2907723009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_1\TS_zero.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 0.000400 -0.001601 -0.013239 Ang= 1.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112519305382 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 1.0053 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 0.009507610 0.000455423 0.000880682 2 1 -0.000695280 0.000116119 0.000439975 3 1 -0.000186027 0.000168461 0.000160894 4 6 -0.004006288 -0.005909412 -0.003672843 5 1 -0.000406166 0.000061470 0.000278399 6 6 -0.003529118 0.006337366 -0.003738069 7 1 -0.000431444 -0.000024404 0.000296675 8 6 0.009637084 -0.001452521 0.000756398 9 1 -0.000603932 -0.000047003 0.000483371 10 1 -0.000265604 -0.000198598 0.000258837 11 6 -0.006357808 -0.008653055 0.002415822 12 1 0.000777945 -0.000008508 -0.000004416 13 1 0.000462488 -0.000000923 -0.000461554 14 6 -0.005084733 0.009269749 0.002407164 15 1 0.000459515 -0.000037569 -0.000413461 16 1 0.000721759 -0.000076594 -0.000087873 ------------------------------------------------------------------- Cartesian Forces: Max 0.009637084 RMS 0.003417854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007069769 RMS 0.001367744 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.07940 0.00172 0.00758 0.00876 0.01057 Eigenvalues --- 0.01260 0.01388 0.01511 0.01674 0.01888 Eigenvalues --- 0.02105 0.02310 0.02624 0.02832 0.03191 Eigenvalues --- 0.03385 0.04045 0.04269 0.04754 0.05439 Eigenvalues --- 0.05839 0.06223 0.06596 0.08032 0.09171 Eigenvalues --- 0.10747 0.10973 0.12127 0.21748 0.22627 Eigenvalues --- 0.25017 0.26077 0.26428 0.27076 0.27238 Eigenvalues --- 0.27326 0.27682 0.27908 0.39539 0.60581 Eigenvalues --- 0.61987 0.68206 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D17 1 0.54321 0.50896 0.22517 0.20648 -0.19580 A17 D20 D42 D47 R7 1 0.17871 -0.17854 0.15225 -0.14500 0.13622 RFO step: Lambda0=1.044153758D-03 Lambda=-2.84341241D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00823511 RMS(Int)= 0.00009982 Iteration 2 RMS(Cart)= 0.00007773 RMS(Int)= 0.00005631 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05229 0.00041 0.00000 -0.00074 -0.00069 2.05160 R2 2.04565 0.00012 0.00000 -0.00093 -0.00093 2.04471 R3 2.60986 0.00618 0.00000 -0.00307 -0.00308 2.60678 R4 3.94265 -0.00455 0.00000 0.05294 0.05295 3.99560 R5 4.39757 -0.00067 0.00000 0.00873 0.00868 4.40625 R6 2.05909 0.00004 0.00000 0.00023 0.00023 2.05932 R7 2.66025 -0.00301 0.00000 0.00629 0.00629 2.66654 R8 2.05921 0.00004 0.00000 0.00020 0.00020 2.05941 R9 2.60911 0.00625 0.00000 -0.00299 -0.00298 2.60613 R10 2.05168 0.00032 0.00000 -0.00051 -0.00042 2.05126 R11 2.04539 0.00015 0.00000 -0.00087 -0.00087 2.04452 R12 3.95302 -0.00415 0.00000 0.05138 0.05140 4.00442 R13 4.40413 -0.00104 0.00000 0.00151 0.00147 4.40560 R14 4.31018 -0.00016 0.00000 -0.01785 -0.01786 4.29232 R15 2.04634 0.00060 0.00000 -0.00009 -0.00010 2.04624 R16 2.04747 0.00032 0.00000 -0.00032 -0.00032 2.04715 R17 2.61448 0.00707 0.00000 -0.00422 -0.00422 2.61025 R18 2.04793 0.00028 0.00000 -0.00046 -0.00046 2.04747 R19 2.04715 0.00027 0.00000 -0.00062 -0.00062 2.04653 A1 1.97548 0.00002 0.00000 0.00328 0.00315 1.97863 A2 2.12346 -0.00057 0.00000 0.00168 0.00155 2.12501 A3 2.10693 0.00003 0.00000 0.00408 0.00406 2.11099 A4 1.78050 0.00013 0.00000 0.00221 0.00221 1.78271 A5 1.74841 -0.00052 0.00000 -0.00410 -0.00412 1.74429 A6 2.09575 -0.00002 0.00000 0.00090 0.00090 2.09665 A7 2.10378 0.00019 0.00000 0.00409 0.00405 2.10783 A8 2.06812 -0.00014 0.00000 -0.00333 -0.00333 2.06479 A9 2.06783 -0.00010 0.00000 -0.00313 -0.00315 2.06468 A10 2.10410 0.00011 0.00000 0.00392 0.00391 2.10800 A11 2.09579 0.00001 0.00000 0.00090 0.00088 2.09667 A12 2.12384 -0.00038 0.00000 0.00254 0.00234 2.12618 A13 2.10724 0.00013 0.00000 0.00430 0.00427 2.11150 A14 1.74766 -0.00056 0.00000 -0.00435 -0.00438 1.74328 A15 1.97670 -0.00011 0.00000 0.00197 0.00191 1.97861 A16 1.77794 0.00013 0.00000 0.00590 0.00590 1.78384 A17 1.40485 -0.00130 0.00000 0.02124 0.02129 1.42614 A18 1.57399 0.00045 0.00000 -0.01108 -0.01108 1.56291 A19 1.58497 0.00008 0.00000 -0.01556 -0.01548 1.56949 A20 1.91828 -0.00003 0.00000 0.00005 0.00004 1.91832 A21 2.05573 0.00032 0.00000 -0.01554 -0.01560 2.04014 A22 1.72340 -0.00025 0.00000 -0.00053 -0.00045 1.72296 A23 1.98954 0.00016 0.00000 0.00410 0.00388 1.99342 A24 2.10728 -0.00038 0.00000 0.00322 0.00317 2.11044 A25 2.10264 0.00002 0.00000 0.00400 0.00388 2.10652 A26 1.92084 -0.00001 0.00000 -0.00280 -0.00281 1.91804 A27 1.58850 0.00008 0.00000 -0.01582 -0.01576 1.57274 A28 1.57394 0.00029 0.00000 -0.00915 -0.00914 1.56480 A29 1.72227 -0.00030 0.00000 -0.00181 -0.00174 1.72053 A30 2.06088 0.00033 0.00000 -0.01684 -0.01688 2.04400 A31 1.29124 0.00028 0.00000 -0.00768 -0.00767 1.28357 A32 2.10163 0.00002 0.00000 0.00440 0.00424 2.10587 A33 2.10597 -0.00024 0.00000 0.00412 0.00402 2.10999 A34 1.98922 0.00007 0.00000 0.00353 0.00334 1.99257 D1 2.71909 -0.00128 0.00000 0.02157 0.02155 2.74065 D2 -0.61378 -0.00118 0.00000 0.03131 0.03132 -0.58246 D3 0.01792 0.00013 0.00000 -0.00367 -0.00369 0.01423 D4 2.96823 0.00024 0.00000 0.00607 0.00607 2.97431 D5 -1.91330 0.00033 0.00000 -0.00522 -0.00520 -1.91851 D6 1.03701 0.00044 0.00000 0.00452 0.00456 1.04157 D7 -3.08841 -0.00006 0.00000 -0.00100 -0.00099 -3.08940 D8 -0.94065 -0.00001 0.00000 -0.00399 -0.00397 -0.94462 D9 1.04871 0.00007 0.00000 -0.00082 -0.00076 1.04794 D10 -0.91256 -0.00019 0.00000 0.00267 0.00265 -0.90991 D11 1.23520 -0.00014 0.00000 -0.00032 -0.00034 1.23486 D12 -3.05862 -0.00005 0.00000 0.00285 0.00287 -3.05576 D13 -2.95129 -0.00014 0.00000 -0.01264 -0.01264 -2.96394 D14 0.00241 -0.00002 0.00000 -0.00241 -0.00242 -0.00001 D15 0.00200 -0.00002 0.00000 -0.00261 -0.00261 -0.00061 D16 2.95570 0.00009 0.00000 0.00762 0.00761 2.96331 D17 0.61195 0.00089 0.00000 -0.03189 -0.03190 0.58005 D18 -2.96458 -0.00012 0.00000 -0.00728 -0.00729 -2.97187 D19 -1.03692 -0.00029 0.00000 -0.00128 -0.00133 -1.03824 D20 -2.72054 0.00099 0.00000 -0.02193 -0.02191 -2.74245 D21 -0.01388 -0.00001 0.00000 0.00268 0.00269 -0.01119 D22 1.91378 -0.00019 0.00000 0.00869 0.00866 1.92244 D23 -2.15642 -0.00040 0.00000 0.01922 0.01919 -2.13722 D24 1.39037 0.00047 0.00000 -0.00423 -0.00423 1.38614 D25 3.05233 -0.00009 0.00000 -0.00158 -0.00156 3.05078 D26 -1.24122 0.00007 0.00000 0.00218 0.00225 -1.23896 D27 0.90543 0.00013 0.00000 -0.00029 -0.00025 0.90518 D28 -1.05588 -0.00011 0.00000 0.00357 0.00354 -1.05235 D29 0.93375 0.00005 0.00000 0.00733 0.00735 0.94110 D30 3.08040 0.00011 0.00000 0.00485 0.00485 3.08525 D31 -2.16104 -0.00006 0.00000 0.00506 0.00494 -2.15610 D32 0.00434 0.00004 0.00000 -0.00177 -0.00178 0.00256 D33 0.46268 0.00012 0.00000 -0.00332 -0.00339 0.45929 D34 -1.80488 -0.00007 0.00000 0.01799 0.01797 -1.78691 D35 1.79729 0.00028 0.00000 -0.01322 -0.01328 1.78402 D36 -0.45450 -0.00010 0.00000 -0.00075 -0.00067 -0.45517 D37 0.00385 -0.00002 0.00000 -0.00230 -0.00228 0.00157 D38 -2.26372 -0.00021 0.00000 0.01901 0.01908 -2.24463 D39 1.33846 0.00014 0.00000 -0.01220 -0.01216 1.32629 D40 -1.78758 -0.00033 0.00000 0.01062 0.01065 -1.77693 D41 -1.32924 -0.00025 0.00000 0.00907 0.00905 -1.32019 D42 2.68639 -0.00043 0.00000 0.03038 0.03041 2.71679 D43 0.00537 -0.00009 0.00000 -0.00084 -0.00084 0.00453 D44 1.80783 0.00013 0.00000 -0.01942 -0.01941 1.78842 D45 2.26617 0.00021 0.00000 -0.02097 -0.02101 2.24516 D46 -0.00139 0.00002 0.00000 0.00034 0.00035 -0.00104 D47 -2.68240 0.00037 0.00000 -0.03087 -0.03090 -2.71331 Item Value Threshold Converged? Maximum Force 0.007070 0.000450 NO RMS Force 0.001368 0.000300 NO Maximum Displacement 0.033180 0.001800 NO RMS Displacement 0.008236 0.001200 NO Predicted change in Energy= 3.862544D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.324342 1.425476 0.507342 2 1 0 -0.035874 1.039932 1.480381 3 1 0 -0.163077 2.490269 0.402609 4 6 0 -1.226491 0.761959 -0.298108 5 1 0 -1.780342 1.306054 -1.062797 6 6 0 -1.291274 -0.647623 -0.300687 7 1 0 -1.893095 -1.135728 -1.066989 8 6 0 -0.454228 -1.394049 0.501890 9 1 0 -0.129348 -1.040462 1.475384 10 1 0 -0.389398 -2.468416 0.392031 11 6 0 1.425388 -0.753789 -0.238028 12 1 0 1.916834 -1.332977 0.533677 13 1 0 1.247567 -1.298738 -1.157243 14 6 0 1.486127 0.626161 -0.236906 15 1 0 1.357791 1.185563 -1.155881 16 1 0 2.030195 1.158177 0.533672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085662 0.000000 3 H 1.082017 1.811422 0.000000 4 C 1.379448 2.158207 2.146837 0.000000 5 H 2.144652 3.095439 2.483007 1.089743 0.000000 6 C 2.426027 2.756098 3.407906 1.411072 2.153335 7 H 3.391057 3.830386 4.277912 2.153312 2.444387 8 C 2.822520 2.656450 3.896479 2.425851 3.390779 9 H 2.656309 2.082499 3.690264 2.756396 3.830703 10 H 3.896142 3.690256 4.963858 3.407688 4.277601 11 C 2.892460 2.881953 3.668453 3.055087 3.898705 12 H 3.554240 3.215589 4.354356 3.867959 4.814802 13 H 3.558522 3.751487 4.333546 3.332498 3.995259 14 C 2.114381 2.331688 2.569776 2.716704 3.437174 15 H 2.377696 2.985530 2.538540 2.755672 3.141825 16 H 2.369807 2.275715 2.569452 3.384501 4.134098 6 7 8 9 10 6 C 0.000000 7 H 1.089795 0.000000 8 C 1.379105 2.144400 0.000000 9 H 2.158432 3.095730 1.085478 0.000000 10 H 2.146748 2.483124 1.081913 1.811169 0.000000 11 C 2.719458 3.441712 2.119048 2.331344 2.574950 12 H 3.384942 4.137221 2.372061 2.271396 2.574489 13 H 2.757418 3.146184 2.378636 2.982168 2.539301 14 C 3.056232 3.900312 2.896903 2.884325 3.672815 15 H 3.333088 3.995567 3.561743 3.753708 4.335927 16 H 3.871593 4.818332 3.561913 3.222493 4.361957 11 12 13 14 15 11 C 0.000000 12 H 1.082823 0.000000 13 H 1.083303 1.818873 0.000000 14 C 1.381287 2.148844 2.146898 0.000000 15 H 2.146650 3.083857 2.486745 1.083473 0.000000 16 H 2.148704 2.493732 3.083526 1.082978 1.818644 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.360053 1.415005 0.510020 2 1 0 -0.048568 1.039901 1.480040 3 1 0 -0.233583 2.484218 0.402557 4 6 0 -1.249951 0.722460 -0.284548 5 1 0 -1.829297 1.247937 -1.043344 6 6 0 -1.270359 -0.688465 -0.285196 7 1 0 -1.865175 -1.196187 -1.044185 8 6 0 -0.401177 -1.407215 0.508435 9 1 0 -0.076561 -1.042409 1.477869 10 1 0 -0.303812 -2.479142 0.398755 11 6 0 1.448835 -0.709021 -0.253369 12 1 0 1.966995 -1.271529 0.513183 13 1 0 1.277836 -1.260403 -1.170038 14 6 0 1.466116 0.672157 -0.254107 15 1 0 1.309815 1.226136 -1.172035 16 1 0 2.001878 1.221957 0.509779 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3974852 3.8634686 2.4533396 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 144.0285410511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_1\TS_zero.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000094 0.001567 0.003842 Ang= -0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112859322141 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000623235 0.000086932 0.000231071 2 1 0.000046046 0.000013278 -0.000045945 3 1 0.000088597 -0.000059328 -0.000032534 4 6 0.000076324 0.000692279 0.000067280 5 1 0.000022492 0.000012564 -0.000023316 6 6 -0.000014707 -0.000639261 0.000010922 7 1 0.000037313 -0.000011893 -0.000035986 8 6 -0.000472014 -0.000054917 0.000250629 9 1 -0.000023012 0.000007817 0.000011434 10 1 0.000082826 0.000040599 -0.000035016 11 6 0.000566871 0.000281559 -0.000247173 12 1 -0.000090482 0.000001998 -0.000020772 13 1 -0.000085342 0.000011706 0.000057912 14 6 0.000648758 -0.000370275 -0.000278724 15 1 -0.000093275 -0.000014636 0.000066506 16 1 -0.000167158 0.000001578 0.000023711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000692279 RMS 0.000242665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000564507 RMS 0.000090697 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 --- -0.08799 0.00175 0.00781 0.00918 0.01055 Eigenvalues --- 0.01277 0.01424 0.01519 0.01695 0.01884 Eigenvalues --- 0.02107 0.02395 0.02628 0.02864 0.03301 Eigenvalues --- 0.03413 0.04081 0.04267 0.04705 0.05447 Eigenvalues --- 0.05846 0.06189 0.06602 0.08043 0.09134 Eigenvalues --- 0.10750 0.10974 0.12129 0.21773 0.22645 Eigenvalues --- 0.25025 0.26077 0.26429 0.27079 0.27240 Eigenvalues --- 0.27323 0.27683 0.27907 0.39449 0.60585 Eigenvalues --- 0.61983 0.68003 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D17 1 0.54865 0.50878 0.22139 0.20606 -0.19100 A17 D20 D42 R7 D47 1 0.18035 -0.17627 0.14967 0.14616 -0.14231 RFO step: Lambda0=5.168538359D-06 Lambda=-3.62619638D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00168753 RMS(Int)= 0.00000253 Iteration 2 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05160 -0.00004 0.00000 -0.00009 -0.00009 2.05151 R2 2.04471 -0.00004 0.00000 -0.00014 -0.00014 2.04458 R3 2.60678 -0.00015 0.00000 0.00075 0.00075 2.60753 R4 3.99560 0.00041 0.00000 -0.00150 -0.00150 3.99410 R5 4.40625 0.00006 0.00000 0.00109 0.00109 4.40734 R6 2.05932 0.00001 0.00000 -0.00019 -0.00019 2.05913 R7 2.66654 0.00056 0.00000 0.00024 0.00024 2.66678 R8 2.05941 0.00001 0.00000 -0.00023 -0.00023 2.05918 R9 2.60613 -0.00006 0.00000 0.00106 0.00106 2.60719 R10 2.05126 -0.00003 0.00000 0.00012 0.00012 2.05138 R11 2.04452 -0.00003 0.00000 -0.00007 -0.00007 2.04445 R12 4.00442 0.00032 0.00000 -0.00596 -0.00596 3.99846 R13 4.40560 0.00012 0.00000 0.00333 0.00333 4.40893 R14 4.29232 0.00003 0.00000 0.00568 0.00568 4.29800 R15 2.04624 -0.00008 0.00000 -0.00013 -0.00013 2.04610 R16 2.04715 -0.00004 0.00000 -0.00004 -0.00004 2.04711 R17 2.61025 -0.00020 0.00000 0.00089 0.00089 2.61114 R18 2.04747 -0.00005 0.00000 -0.00017 -0.00017 2.04730 R19 2.04653 -0.00007 0.00000 -0.00025 -0.00025 2.04628 A1 1.97863 0.00000 0.00000 -0.00008 -0.00008 1.97855 A2 2.12501 0.00007 0.00000 -0.00004 -0.00005 2.12497 A3 2.11099 -0.00001 0.00000 0.00011 0.00011 2.11110 A4 1.78271 -0.00006 0.00000 -0.00150 -0.00150 1.78121 A5 1.74429 0.00006 0.00000 0.00021 0.00021 1.74451 A6 2.09665 0.00002 0.00000 0.00031 0.00031 2.09696 A7 2.10783 -0.00008 0.00000 -0.00116 -0.00116 2.10667 A8 2.06479 0.00005 0.00000 0.00070 0.00070 2.06549 A9 2.06468 0.00004 0.00000 0.00070 0.00070 2.06539 A10 2.10800 -0.00006 0.00000 -0.00118 -0.00118 2.10682 A11 2.09667 0.00002 0.00000 0.00027 0.00027 2.09695 A12 2.12618 0.00003 0.00000 -0.00087 -0.00088 2.12530 A13 2.11150 -0.00001 0.00000 -0.00006 -0.00006 2.11144 A14 1.74328 0.00006 0.00000 0.00037 0.00037 1.74365 A15 1.97861 0.00001 0.00000 0.00020 0.00020 1.97881 A16 1.78384 -0.00005 0.00000 -0.00295 -0.00295 1.78089 A17 1.42614 0.00007 0.00000 -0.00535 -0.00535 1.42079 A18 1.56291 -0.00005 0.00000 0.00004 0.00003 1.56294 A19 1.56949 -0.00002 0.00000 0.00219 0.00219 1.57168 A20 1.91832 0.00001 0.00000 -0.00061 -0.00061 1.91771 A21 2.04014 -0.00004 0.00000 0.00229 0.00229 2.04243 A22 1.72296 0.00001 0.00000 -0.00180 -0.00180 1.72116 A23 1.99342 0.00000 0.00000 0.00004 0.00004 1.99346 A24 2.11044 0.00001 0.00000 -0.00006 -0.00006 2.11038 A25 2.10652 0.00002 0.00000 -0.00058 -0.00058 2.10594 A26 1.91804 0.00002 0.00000 -0.00003 -0.00003 1.91800 A27 1.57274 -0.00003 0.00000 -0.00014 -0.00014 1.57260 A28 1.56480 -0.00006 0.00000 -0.00072 -0.00072 1.56408 A29 1.72053 0.00002 0.00000 0.00030 0.00030 1.72084 A30 2.04400 -0.00005 0.00000 -0.00029 -0.00029 2.04371 A31 1.28357 -0.00005 0.00000 -0.00096 -0.00096 1.28261 A32 2.10587 0.00002 0.00000 -0.00029 -0.00029 2.10558 A33 2.10999 0.00000 0.00000 0.00005 0.00005 2.11004 A34 1.99257 0.00000 0.00000 0.00065 0.00065 1.99322 D1 2.74065 0.00011 0.00000 -0.00138 -0.00138 2.73927 D2 -0.58246 0.00008 0.00000 -0.00229 -0.00229 -0.58475 D3 0.01423 -0.00005 0.00000 -0.00133 -0.00133 0.01289 D4 2.97431 -0.00008 0.00000 -0.00225 -0.00225 2.97206 D5 -1.91851 -0.00002 0.00000 0.00033 0.00032 -1.91818 D6 1.04157 -0.00005 0.00000 -0.00059 -0.00059 1.04098 D7 -3.08940 -0.00004 0.00000 0.00081 0.00081 -3.08859 D8 -0.94462 -0.00002 0.00000 0.00042 0.00042 -0.94420 D9 1.04794 -0.00002 0.00000 0.00107 0.00107 1.04901 D10 -0.90991 -0.00005 0.00000 0.00047 0.00047 -0.90945 D11 1.23486 -0.00003 0.00000 0.00008 0.00008 1.23494 D12 -3.05576 -0.00003 0.00000 0.00073 0.00073 -3.05503 D13 -2.96394 0.00003 0.00000 0.00192 0.00192 -2.96201 D14 -0.00001 0.00001 0.00000 0.00064 0.00064 0.00064 D15 -0.00061 0.00000 0.00000 0.00099 0.00099 0.00038 D16 2.96331 -0.00002 0.00000 -0.00029 -0.00029 2.96302 D17 0.58005 -0.00005 0.00000 0.00328 0.00328 0.58334 D18 -2.97187 0.00004 0.00000 0.00116 0.00116 -2.97072 D19 -1.03824 0.00001 0.00000 -0.00226 -0.00226 -1.04050 D20 -2.74245 -0.00007 0.00000 0.00202 0.00202 -2.74043 D21 -0.01119 0.00002 0.00000 -0.00011 -0.00011 -0.01130 D22 1.92244 -0.00001 0.00000 -0.00352 -0.00352 1.91892 D23 -2.13722 0.00000 0.00000 -0.00395 -0.00395 -2.14118 D24 1.38614 -0.00007 0.00000 -0.00194 -0.00194 1.38420 D25 3.05078 0.00002 0.00000 0.00301 0.00302 3.05379 D26 -1.23896 0.00002 0.00000 0.00304 0.00304 -1.23592 D27 0.90518 0.00004 0.00000 0.00321 0.00321 0.90839 D28 -1.05235 0.00001 0.00000 0.00202 0.00202 -1.05033 D29 0.94110 0.00001 0.00000 0.00204 0.00204 0.94314 D30 3.08525 0.00002 0.00000 0.00221 0.00221 3.08746 D31 -2.15610 0.00002 0.00000 0.00289 0.00289 -2.15321 D32 0.00256 -0.00001 0.00000 -0.00195 -0.00195 0.00060 D33 0.45929 -0.00003 0.00000 -0.00192 -0.00192 0.45737 D34 -1.78691 0.00001 0.00000 -0.00160 -0.00161 -1.78851 D35 1.78402 -0.00007 0.00000 -0.00286 -0.00286 1.78115 D36 -0.45517 0.00002 0.00000 -0.00100 -0.00100 -0.45616 D37 0.00157 0.00000 0.00000 -0.00097 -0.00097 0.00061 D38 -2.24463 0.00003 0.00000 -0.00065 -0.00065 -2.24528 D39 1.32629 -0.00004 0.00000 -0.00191 -0.00190 1.32439 D40 -1.77693 0.00005 0.00000 -0.00155 -0.00155 -1.77848 D41 -1.32019 0.00003 0.00000 -0.00152 -0.00152 -1.32171 D42 2.71679 0.00006 0.00000 -0.00120 -0.00120 2.71560 D43 0.00453 -0.00001 0.00000 -0.00245 -0.00245 0.00208 D44 1.78842 -0.00001 0.00000 0.00011 0.00011 1.78853 D45 2.24516 -0.00003 0.00000 0.00014 0.00014 2.24530 D46 -0.00104 0.00000 0.00000 0.00046 0.00046 -0.00059 D47 -2.71331 -0.00007 0.00000 -0.00080 -0.00080 -2.71411 Item Value Threshold Converged? Maximum Force 0.000565 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.007857 0.001800 NO RMS Displacement 0.001688 0.001200 NO Predicted change in Energy= 7.712533D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.324178 1.425061 0.507503 2 1 0 -0.037071 1.039730 1.480974 3 1 0 -0.161171 2.489467 0.402281 4 6 0 -1.226995 0.762172 -0.298396 5 1 0 -1.780491 1.306494 -1.063038 6 6 0 -1.290843 -0.647578 -0.300983 7 1 0 -1.890908 -1.136763 -1.067800 8 6 0 -0.452488 -1.392370 0.502708 9 1 0 -0.131258 -1.038004 1.477201 10 1 0 -0.385240 -2.466562 0.392972 11 6 0 1.423806 -0.754729 -0.238875 12 1 0 1.915891 -1.334775 0.531677 13 1 0 1.245986 -1.298294 -1.158887 14 6 0 1.485371 0.625653 -0.236633 15 1 0 1.357258 1.185561 -1.155224 16 1 0 2.028764 1.156746 0.534869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085613 0.000000 3 H 1.081945 1.811275 0.000000 4 C 1.379846 2.158498 2.147202 0.000000 5 H 2.145112 3.095589 2.483704 1.089643 0.000000 6 C 2.425680 2.755780 3.407608 1.411198 2.153806 7 H 3.391042 3.830155 4.278163 2.153769 2.445755 8 C 2.820355 2.654182 3.894048 2.425630 3.391020 9 H 2.654095 2.079871 3.687736 2.755725 3.830072 10 H 3.893787 3.687690 4.961101 3.407531 4.278159 11 C 2.892060 2.883076 3.667157 3.054714 3.898129 12 H 3.554601 3.217686 4.353821 3.868326 4.814838 13 H 3.557939 3.752526 4.331797 3.331906 3.994205 14 C 2.113589 2.332266 2.567706 2.716501 3.436909 15 H 2.376814 2.985792 2.536063 2.755317 3.141432 16 H 2.368349 2.275188 2.567010 3.383782 4.133541 6 7 8 9 10 6 C 0.000000 7 H 1.089673 0.000000 8 C 1.379664 2.144967 0.000000 9 H 2.158474 3.095667 1.085542 0.000000 10 H 2.147183 2.483799 1.081875 1.811309 0.000000 11 C 2.717473 3.438081 2.115895 2.333106 2.569485 12 H 3.383594 4.133916 2.369256 2.274403 2.568149 13 H 2.755891 3.142371 2.377932 2.985550 2.536537 14 C 3.054934 3.898231 2.893845 2.884176 3.668431 15 H 3.332051 3.993922 3.559444 3.753608 4.332576 16 H 3.869629 4.815866 3.557476 3.220343 4.356135 11 12 13 14 15 11 C 0.000000 12 H 1.082752 0.000000 13 H 1.083284 1.818821 0.000000 14 C 1.381756 2.149169 2.146958 0.000000 15 H 2.146823 3.083796 2.486348 1.083382 0.000000 16 H 2.149044 2.494079 3.083629 1.082845 1.818836 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371700 1.411628 0.509881 2 1 0 -0.058377 1.039555 1.480419 3 1 0 -0.252501 2.481526 0.401646 4 6 0 -1.256470 0.712019 -0.284916 5 1 0 -1.839919 1.232653 -1.043763 6 6 0 -1.264045 -0.699159 -0.285243 7 1 0 -1.852810 -1.213068 -1.044612 8 6 0 -0.387540 -1.408682 0.509609 9 1 0 -0.069625 -1.040286 1.479977 10 1 0 -0.278741 -2.479505 0.400275 11 6 0 1.453249 -0.697856 -0.254088 12 1 0 1.976831 -1.256627 0.511411 13 1 0 1.286790 -1.249497 -1.171415 14 6 0 1.459709 0.683885 -0.254048 15 1 0 1.298903 1.236822 -1.171718 16 1 0 1.990233 1.237415 0.510610 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993148 3.8661152 2.4557117 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 144.0479770497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_1\TS_zero.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000157 -0.000090 -0.004196 Ang= 0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860333236 A.U. after 13 cycles NFock= 12 Conv=0.24D-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 -0.000102178 0.000001858 0.000007720 2 1 -0.000003428 0.000008291 -0.000004946 3 1 -0.000003948 -0.000003956 -0.000005911 4 6 0.000045636 -0.000023425 0.000028838 5 1 0.000001623 0.000001841 0.000001685 6 6 -0.000002585 0.000045846 -0.000004953 7 1 -0.000003639 -0.000000613 0.000004478 8 6 0.000019902 0.000001773 -0.000020971 9 1 -0.000011749 -0.000011318 0.000006059 10 1 -0.000031010 -0.000011179 0.000012711 11 6 -0.000022540 0.000053727 0.000024742 12 1 0.000044281 0.000005017 -0.000016973 13 1 -0.000000232 0.000000589 -0.000000704 14 6 0.000055152 -0.000056835 -0.000030065 15 1 0.000014161 -0.000005680 0.000006452 16 1 0.000000553 -0.000005937 -0.000008163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102178 RMS 0.000026036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054187 RMS 0.000011795 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 --- -0.08708 0.00101 0.00799 0.00914 0.00979 Eigenvalues --- 0.01315 0.01416 0.01548 0.01710 0.01920 Eigenvalues --- 0.02112 0.02428 0.02635 0.02856 0.03301 Eigenvalues --- 0.03439 0.04120 0.04263 0.04615 0.05446 Eigenvalues --- 0.05845 0.06136 0.06572 0.08042 0.09063 Eigenvalues --- 0.10748 0.10973 0.12128 0.21770 0.22643 Eigenvalues --- 0.25026 0.26077 0.26431 0.27079 0.27240 Eigenvalues --- 0.27322 0.27683 0.27907 0.39513 0.60598 Eigenvalues --- 0.61982 0.67998 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D17 1 0.55140 0.50835 0.21818 0.20420 -0.18783 A17 D20 D42 R7 D47 1 0.17632 -0.17506 0.15007 0.14933 -0.14289 RFO step: Lambda0=2.143067201D-08 Lambda=-2.71811905D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00071923 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05151 -0.00001 0.00000 -0.00009 -0.00009 2.05142 R2 2.04458 0.00000 0.00000 -0.00002 -0.00002 2.04456 R3 2.60753 -0.00005 0.00000 -0.00006 -0.00006 2.60747 R4 3.99410 0.00005 0.00000 0.00147 0.00147 3.99557 R5 4.40734 0.00001 0.00000 0.00053 0.00053 4.40787 R6 2.05913 0.00000 0.00000 0.00004 0.00004 2.05917 R7 2.66678 -0.00004 0.00000 -0.00019 -0.00019 2.66659 R8 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R9 2.60719 0.00000 0.00000 0.00014 0.00014 2.60733 R10 2.05138 0.00000 0.00000 0.00000 0.00000 2.05137 R11 2.04445 0.00001 0.00000 0.00006 0.00006 2.04451 R12 3.99846 0.00001 0.00000 -0.00146 -0.00146 3.99700 R13 4.40893 0.00000 0.00000 -0.00077 -0.00077 4.40816 R14 4.29800 0.00001 0.00000 0.00143 0.00143 4.29943 R15 2.04610 0.00000 0.00000 0.00005 0.00005 2.04615 R16 2.04711 0.00000 0.00000 0.00005 0.00005 2.04717 R17 2.61114 -0.00004 0.00000 0.00002 0.00002 2.61116 R18 2.04730 -0.00001 0.00000 -0.00007 -0.00007 2.04722 R19 2.04628 -0.00001 0.00000 -0.00007 -0.00007 2.04621 A1 1.97855 -0.00001 0.00000 0.00007 0.00007 1.97862 A2 2.12497 0.00001 0.00000 0.00018 0.00018 2.12515 A3 2.11110 0.00000 0.00000 -0.00004 -0.00004 2.11106 A4 1.78121 0.00000 0.00000 0.00007 0.00007 1.78128 A5 1.74451 0.00000 0.00000 -0.00020 -0.00020 1.74431 A6 2.09696 -0.00001 0.00000 -0.00013 -0.00013 2.09683 A7 2.10667 0.00001 0.00000 0.00020 0.00020 2.10686 A8 2.06549 0.00000 0.00000 -0.00004 -0.00004 2.06545 A9 2.06539 0.00000 0.00000 0.00006 0.00006 2.06545 A10 2.10682 0.00000 0.00000 0.00001 0.00001 2.10683 A11 2.09695 0.00000 0.00000 -0.00008 -0.00008 2.09687 A12 2.12530 0.00000 0.00000 -0.00001 -0.00002 2.12529 A13 2.11144 0.00000 0.00000 -0.00022 -0.00022 2.11122 A14 1.74365 0.00000 0.00000 0.00020 0.00020 1.74385 A15 1.97881 0.00000 0.00000 -0.00019 -0.00019 1.97862 A16 1.78089 0.00002 0.00000 0.00061 0.00061 1.78149 A17 1.42079 0.00001 0.00000 -0.00067 -0.00067 1.42012 A18 1.56294 0.00001 0.00000 0.00068 0.00068 1.56362 A19 1.57168 0.00000 0.00000 0.00041 0.00042 1.57209 A20 1.91771 0.00000 0.00000 0.00010 0.00010 1.91781 A21 2.04243 0.00000 0.00000 0.00063 0.00063 2.04305 A22 1.72116 0.00001 0.00000 -0.00038 -0.00038 1.72078 A23 1.99346 0.00000 0.00000 -0.00017 -0.00017 1.99329 A24 2.11038 0.00000 0.00000 -0.00011 -0.00011 2.11027 A25 2.10594 -0.00001 0.00000 -0.00020 -0.00020 2.10574 A26 1.91800 -0.00001 0.00000 -0.00002 -0.00002 1.91798 A27 1.57260 0.00000 0.00000 -0.00066 -0.00066 1.57195 A28 1.56408 0.00001 0.00000 0.00025 0.00025 1.56433 A29 1.72084 0.00000 0.00000 0.00063 0.00063 1.72146 A30 2.04371 0.00000 0.00000 -0.00089 -0.00089 2.04282 A31 1.28261 0.00000 0.00000 -0.00024 -0.00024 1.28237 A32 2.10558 0.00000 0.00000 0.00011 0.00011 2.10569 A33 2.11004 0.00000 0.00000 0.00001 0.00001 2.11005 A34 1.99322 0.00000 0.00000 0.00005 0.00005 1.99327 D1 2.73927 0.00001 0.00000 0.00022 0.00023 2.73949 D2 -0.58475 0.00001 0.00000 0.00038 0.00038 -0.58438 D3 0.01289 0.00000 0.00000 -0.00040 -0.00040 0.01250 D4 2.97206 0.00000 0.00000 -0.00025 -0.00025 2.97181 D5 -1.91818 -0.00001 0.00000 -0.00033 -0.00033 -1.91852 D6 1.04098 0.00000 0.00000 -0.00018 -0.00018 1.04080 D7 -3.08859 0.00001 0.00000 0.00145 0.00145 -3.08714 D8 -0.94420 0.00000 0.00000 0.00128 0.00128 -0.94292 D9 1.04901 0.00000 0.00000 0.00134 0.00134 1.05035 D10 -0.90945 0.00000 0.00000 0.00136 0.00136 -0.90809 D11 1.23494 0.00000 0.00000 0.00119 0.00119 1.23613 D12 -3.05503 0.00000 0.00000 0.00125 0.00125 -3.05378 D13 -2.96201 -0.00001 0.00000 -0.00075 -0.00075 -2.96276 D14 0.00064 0.00000 0.00000 -0.00082 -0.00082 -0.00019 D15 0.00038 0.00000 0.00000 -0.00061 -0.00061 -0.00023 D16 2.96302 0.00000 0.00000 -0.00068 -0.00068 2.96234 D17 0.58334 0.00000 0.00000 0.00049 0.00049 0.58383 D18 -2.97072 -0.00002 0.00000 -0.00077 -0.00077 -2.97148 D19 -1.04050 0.00000 0.00000 0.00003 0.00003 -1.04047 D20 -2.74043 0.00000 0.00000 0.00043 0.00043 -2.74000 D21 -0.01130 -0.00001 0.00000 -0.00083 -0.00083 -0.01213 D22 1.91892 0.00001 0.00000 -0.00003 -0.00003 1.91889 D23 -2.14118 0.00000 0.00000 -0.00071 -0.00071 -2.14188 D24 1.38420 0.00002 0.00000 0.00048 0.00048 1.38468 D25 3.05379 0.00000 0.00000 0.00127 0.00127 3.05506 D26 -1.23592 0.00000 0.00000 0.00109 0.00109 -1.23483 D27 0.90839 -0.00001 0.00000 0.00107 0.00107 0.90946 D28 -1.05033 0.00000 0.00000 0.00133 0.00133 -1.04900 D29 0.94314 0.00000 0.00000 0.00115 0.00115 0.94429 D30 3.08746 -0.00001 0.00000 0.00113 0.00113 3.08859 D31 -2.15321 -0.00001 0.00000 0.00092 0.00092 -2.15229 D32 0.00060 0.00000 0.00000 -0.00143 -0.00143 -0.00083 D33 0.45737 0.00000 0.00000 -0.00120 -0.00120 0.45617 D34 -1.78851 0.00000 0.00000 -0.00064 -0.00064 -1.78915 D35 1.78115 0.00000 0.00000 -0.00113 -0.00113 1.78003 D36 -0.45616 0.00000 0.00000 -0.00130 -0.00130 -0.45747 D37 0.00061 0.00000 0.00000 -0.00108 -0.00108 -0.00047 D38 -2.24528 0.00000 0.00000 -0.00051 -0.00051 -2.24579 D39 1.32439 0.00000 0.00000 -0.00100 -0.00100 1.32339 D40 -1.77848 -0.00001 0.00000 -0.00231 -0.00231 -1.78078 D41 -1.32171 -0.00001 0.00000 -0.00208 -0.00208 -1.32379 D42 2.71560 -0.00001 0.00000 -0.00151 -0.00151 2.71408 D43 0.00208 -0.00001 0.00000 -0.00200 -0.00200 0.00007 D44 1.78853 0.00000 0.00000 -0.00093 -0.00093 1.78759 D45 2.24530 0.00000 0.00000 -0.00071 -0.00071 2.24459 D46 -0.00059 0.00000 0.00000 -0.00014 -0.00014 -0.00073 D47 -2.71411 0.00000 0.00000 -0.00063 -0.00063 -2.71474 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002645 0.001800 NO RMS Displacement 0.000719 0.001200 YES Predicted change in Energy=-1.251911D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.324728 1.425486 0.507348 2 1 0 -0.037532 1.040635 1.480929 3 1 0 -0.161799 2.489836 0.401552 4 6 0 -1.227059 0.762054 -0.298597 5 1 0 -1.780443 1.306077 -1.063565 6 6 0 -1.290771 -0.647602 -0.300797 7 1 0 -1.891047 -1.137101 -1.067248 8 6 0 -0.451958 -1.392159 0.502760 9 1 0 -0.130707 -1.037708 1.477213 10 1 0 -0.385344 -2.466479 0.393558 11 6 0 1.423472 -0.754972 -0.239200 12 1 0 1.916451 -1.335731 0.530277 13 1 0 1.245276 -1.297666 -1.159687 14 6 0 1.485723 0.625387 -0.236053 15 1 0 1.357948 1.186043 -1.154187 16 1 0 2.028950 1.155710 0.536047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085565 0.000000 3 H 1.081933 1.811265 0.000000 4 C 1.379815 2.158540 2.147142 0.000000 5 H 2.145025 3.095585 2.483518 1.089666 0.000000 6 C 2.425702 2.755957 3.407549 1.411096 2.153707 7 H 3.391100 3.830308 4.278124 2.153716 2.445683 8 C 2.820519 2.654628 3.894139 2.425610 3.390977 9 H 2.654356 2.080434 3.688032 2.755836 3.830210 10 H 3.894100 3.688251 4.961360 3.407490 4.278047 11 C 2.892738 2.884022 3.667754 3.054539 3.897765 12 H 3.556364 3.220078 4.355531 3.869029 4.815237 13 H 3.558015 3.753146 4.331569 3.331120 3.992955 14 C 2.114364 2.332545 2.568470 2.716943 3.437435 15 H 2.376853 2.985355 2.535711 2.755733 3.141993 16 H 2.369263 2.275169 2.568533 3.384257 4.134350 6 7 8 9 10 6 C 0.000000 7 H 1.089673 0.000000 8 C 1.379737 2.144984 0.000000 9 H 2.158530 3.095635 1.085540 0.000000 10 H 2.147147 2.483615 1.081909 1.811225 0.000000 11 C 2.717064 3.437691 2.115124 2.332699 2.569330 12 H 3.383856 4.133834 2.369241 2.275162 2.568179 13 H 2.755324 3.141790 2.377659 2.985658 2.537246 14 C 3.055096 3.898696 2.893258 2.883403 3.668370 15 H 3.332603 3.995063 3.559263 3.753056 4.333070 16 H 3.869469 4.816006 3.556353 3.218850 4.355385 11 12 13 14 15 11 C 0.000000 12 H 1.082776 0.000000 13 H 1.083313 1.818765 0.000000 14 C 1.381766 2.149133 2.146869 0.000000 15 H 2.146866 3.083616 2.486269 1.083343 0.000000 16 H 2.149027 2.493986 3.083620 1.082809 1.818806 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.376002 1.411091 0.509585 2 1 0 -0.061570 1.040439 1.480256 3 1 0 -0.259739 2.481229 0.400658 4 6 0 -1.258439 0.708521 -0.285142 5 1 0 -1.843188 1.227225 -1.044342 6 6 0 -1.262119 -0.702571 -0.284934 7 1 0 -1.849745 -1.218449 -1.043850 8 6 0 -0.383242 -1.409420 0.509808 9 1 0 -0.066243 -1.039989 1.480082 10 1 0 -0.272219 -2.480115 0.401125 11 6 0 1.454761 -0.694267 -0.254424 12 1 0 1.980779 -1.252237 0.510024 13 1 0 1.289307 -1.245593 -1.172156 14 6 0 1.458240 0.687494 -0.253633 15 1 0 1.296226 1.240666 -1.170903 16 1 0 1.987200 1.241741 0.511539 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992192 3.8660730 2.4555812 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 144.0467743490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_1\TS_zero.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000067 -0.000011 -0.001338 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860211984 A.U. after 11 cycles NFock= 10 Conv=0.55D-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 -0.000041386 -0.000011237 -0.000009951 2 1 -0.000004213 0.000000428 0.000001417 3 1 0.000001582 -0.000003433 0.000000053 4 6 0.000028702 0.000037505 0.000019170 5 1 -0.000003858 0.000001911 0.000003514 6 6 0.000012216 -0.000013558 -0.000003256 7 1 -0.000001972 -0.000000843 0.000001578 8 6 0.000003618 0.000001523 -0.000001720 9 1 -0.000011395 -0.000001920 0.000012089 10 1 -0.000001373 -0.000000419 -0.000003680 11 6 -0.000004536 0.000019171 0.000000176 12 1 0.000008218 0.000003364 0.000000924 13 1 0.000001857 -0.000004556 -0.000002157 14 6 0.000010019 -0.000028801 -0.000015351 15 1 0.000004772 -0.000000969 0.000000057 16 1 -0.000002251 0.000001835 -0.000002864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041386 RMS 0.000012049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040146 RMS 0.000005576 Search for a saddle point. Step number 6 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 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08863 0.00178 0.00806 0.00885 0.00951 Eigenvalues --- 0.01322 0.01416 0.01559 0.01724 0.01916 Eigenvalues --- 0.02114 0.02422 0.02632 0.02863 0.03286 Eigenvalues --- 0.03457 0.04132 0.04260 0.04543 0.05444 Eigenvalues --- 0.05843 0.06096 0.06556 0.08034 0.09020 Eigenvalues --- 0.10752 0.10972 0.12126 0.21769 0.22643 Eigenvalues --- 0.25025 0.26077 0.26432 0.27079 0.27240 Eigenvalues --- 0.27322 0.27682 0.27907 0.39608 0.60597 Eigenvalues --- 0.61984 0.67947 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D17 1 0.56088 0.50712 0.21771 0.20322 -0.18449 A17 D20 R7 D42 D47 1 0.17756 -0.17180 0.14779 0.14318 -0.13975 RFO step: Lambda0=2.164344259D-09 Lambda=-3.82279102D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019020 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R2 2.04456 0.00000 0.00000 -0.00002 -0.00002 2.04454 R3 2.60747 -0.00004 0.00000 -0.00006 -0.00006 2.60742 R4 3.99557 0.00001 0.00000 0.00047 0.00047 3.99604 R5 4.40787 0.00001 0.00000 0.00030 0.00030 4.40817 R6 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R7 2.66659 0.00002 0.00000 0.00002 0.00002 2.66661 R8 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R9 2.60733 0.00000 0.00000 0.00004 0.00004 2.60737 R10 2.05137 0.00000 0.00000 0.00003 0.00003 2.05140 R11 2.04451 0.00000 0.00000 0.00001 0.00001 2.04452 R12 3.99700 -0.00001 0.00000 -0.00055 -0.00055 3.99645 R13 4.40816 0.00001 0.00000 0.00013 0.00013 4.40829 R14 4.29943 0.00001 0.00000 0.00028 0.00028 4.29971 R15 2.04615 0.00000 0.00000 0.00003 0.00003 2.04618 R16 2.04717 0.00000 0.00000 0.00002 0.00002 2.04719 R17 2.61116 -0.00002 0.00000 0.00000 0.00000 2.61116 R18 2.04722 0.00000 0.00000 -0.00001 -0.00001 2.04721 R19 2.04621 0.00000 0.00000 -0.00001 -0.00001 2.04620 A1 1.97862 0.00000 0.00000 0.00001 0.00001 1.97863 A2 2.12515 0.00000 0.00000 0.00001 0.00001 2.12516 A3 2.11106 0.00000 0.00000 0.00005 0.00005 2.11111 A4 1.78128 0.00000 0.00000 0.00008 0.00008 1.78136 A5 1.74431 0.00000 0.00000 -0.00019 -0.00019 1.74412 A6 2.09683 0.00000 0.00000 0.00003 0.00003 2.09686 A7 2.10686 0.00000 0.00000 -0.00003 -0.00003 2.10683 A8 2.06545 0.00000 0.00000 0.00001 0.00001 2.06546 A9 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A10 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A11 2.09687 0.00000 0.00000 0.00000 0.00000 2.09686 A12 2.12529 0.00000 0.00000 -0.00004 -0.00004 2.12525 A13 2.11122 0.00000 0.00000 -0.00004 -0.00004 2.11118 A14 1.74385 0.00000 0.00000 0.00005 0.00005 1.74390 A15 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A16 1.78149 0.00000 0.00000 -0.00015 -0.00015 1.78135 A17 1.42012 0.00000 0.00000 -0.00021 -0.00021 1.41991 A18 1.56362 0.00000 0.00000 0.00018 0.00018 1.56380 A19 1.57209 0.00000 0.00000 0.00004 0.00004 1.57213 A20 1.91781 0.00000 0.00000 0.00002 0.00002 1.91783 A21 2.04305 0.00000 0.00000 0.00001 0.00001 2.04307 A22 1.72078 0.00000 0.00000 0.00010 0.00010 1.72088 A23 1.99329 0.00000 0.00000 -0.00001 -0.00001 1.99328 A24 2.11027 0.00000 0.00000 -0.00009 -0.00009 2.11018 A25 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A26 1.91798 0.00000 0.00000 -0.00002 -0.00002 1.91796 A27 1.57195 0.00000 0.00000 0.00008 0.00008 1.57203 A28 1.56433 0.00000 0.00000 -0.00029 -0.00029 1.56404 A29 1.72146 0.00000 0.00000 -0.00012 -0.00012 1.72134 A30 2.04282 0.00000 0.00000 0.00007 0.00007 2.04289 A31 1.28237 0.00000 0.00000 -0.00016 -0.00016 1.28221 A32 2.10569 0.00000 0.00000 0.00003 0.00003 2.10573 A33 2.11005 0.00000 0.00000 0.00005 0.00005 2.11010 A34 1.99327 0.00000 0.00000 0.00000 0.00000 1.99327 D1 2.73949 0.00000 0.00000 -0.00001 -0.00001 2.73948 D2 -0.58438 0.00000 0.00000 0.00007 0.00007 -0.58431 D3 0.01250 0.00000 0.00000 -0.00021 -0.00021 0.01228 D4 2.97181 0.00000 0.00000 -0.00013 -0.00013 2.97168 D5 -1.91852 0.00000 0.00000 -0.00020 -0.00020 -1.91871 D6 1.04080 0.00000 0.00000 -0.00012 -0.00012 1.04068 D7 -3.08714 0.00000 0.00000 -0.00030 -0.00030 -3.08744 D8 -0.94292 0.00000 0.00000 -0.00023 -0.00023 -0.94315 D9 1.05035 0.00000 0.00000 -0.00023 -0.00023 1.05013 D10 -0.90809 -0.00001 0.00000 -0.00029 -0.00029 -0.90837 D11 1.23613 0.00000 0.00000 -0.00022 -0.00022 1.23591 D12 -3.05378 0.00000 0.00000 -0.00022 -0.00022 -3.05400 D13 -2.96276 0.00000 0.00000 0.00010 0.00010 -2.96266 D14 -0.00019 0.00000 0.00000 0.00013 0.00013 -0.00005 D15 -0.00023 0.00000 0.00000 0.00018 0.00018 -0.00005 D16 2.96234 0.00000 0.00000 0.00021 0.00021 2.96255 D17 0.58383 0.00000 0.00000 0.00018 0.00018 0.58401 D18 -2.97148 0.00000 0.00000 -0.00007 -0.00007 -2.97156 D19 -1.04047 0.00000 0.00000 -0.00023 -0.00023 -1.04070 D20 -2.74000 0.00000 0.00000 0.00021 0.00021 -2.73978 D21 -0.01213 0.00000 0.00000 -0.00004 -0.00004 -0.01216 D22 1.91889 0.00000 0.00000 -0.00020 -0.00020 1.91869 D23 -2.14188 0.00000 0.00000 -0.00019 -0.00019 -2.14207 D24 1.38468 0.00000 0.00000 0.00006 0.00006 1.38473 D25 3.05506 0.00000 0.00000 -0.00020 -0.00020 3.05486 D26 -1.23483 0.00000 0.00000 -0.00020 -0.00020 -1.23504 D27 0.90946 0.00000 0.00000 -0.00018 -0.00018 0.90928 D28 -1.04900 0.00000 0.00000 -0.00027 -0.00027 -1.04927 D29 0.94429 0.00000 0.00000 -0.00028 -0.00028 0.94401 D30 3.08859 0.00000 0.00000 -0.00026 -0.00026 3.08833 D31 -2.15229 0.00000 0.00000 -0.00028 -0.00028 -2.15256 D32 -0.00083 0.00000 0.00000 0.00029 0.00029 -0.00054 D33 0.45617 0.00000 0.00000 0.00019 0.00019 0.45636 D34 -1.78915 0.00000 0.00000 0.00018 0.00018 -1.78897 D35 1.78003 0.00000 0.00000 -0.00006 -0.00006 1.77996 D36 -0.45747 0.00000 0.00000 0.00025 0.00025 -0.45722 D37 -0.00047 0.00000 0.00000 0.00015 0.00015 -0.00033 D38 -2.24579 0.00000 0.00000 0.00014 0.00014 -2.24565 D39 1.32339 0.00000 0.00000 -0.00011 -0.00011 1.32328 D40 -1.78078 0.00000 0.00000 0.00010 0.00010 -1.78068 D41 -1.32379 0.00000 0.00000 0.00000 0.00000 -1.32379 D42 2.71408 0.00000 0.00000 -0.00001 -0.00001 2.71407 D43 0.00007 0.00000 0.00000 -0.00026 -0.00026 -0.00019 D44 1.78759 0.00000 0.00000 0.00035 0.00035 1.78795 D45 2.24459 0.00000 0.00000 0.00025 0.00025 2.24484 D46 -0.00073 0.00000 0.00000 0.00024 0.00024 -0.00049 D47 -2.71474 0.00000 0.00000 0.00000 0.00000 -2.71474 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000622 0.001800 YES RMS Displacement 0.000190 0.001200 YES Predicted change in Energy=-1.803180D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1144 -DE/DX = 0.0 ! ! R5 R(2,14) 2.3325 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3797 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0855 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R12 R(8,11) 2.1151 -DE/DX = 0.0 ! ! R13 R(9,11) 2.3327 -DE/DX = 0.0 ! ! R14 R(9,12) 2.2752 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3665 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7622 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.9548 -DE/DX = 0.0 ! ! A4 A(3,1,14) 102.0599 -DE/DX = 0.0 ! ! A5 A(4,1,14) 99.9415 -DE/DX = 0.0 ! ! A6 A(1,4,5) 120.1394 -DE/DX = 0.0 ! ! A7 A(1,4,6) 120.7143 -DE/DX = 0.0 ! ! A8 A(5,4,6) 118.3413 -DE/DX = 0.0 ! ! A9 A(4,6,7) 118.3415 -DE/DX = 0.0 ! ! A10 A(4,6,8) 120.7124 -DE/DX = 0.0 ! ! A11 A(7,6,8) 120.1416 -DE/DX = 0.0 ! ! A12 A(6,8,9) 121.7701 -DE/DX = 0.0 ! ! A13 A(6,8,10) 120.964 -DE/DX = 0.0 ! ! A14 A(6,8,11) 99.9152 -DE/DX = 0.0 ! ! A15 A(9,8,10) 113.3667 -DE/DX = 0.0 ! ! A16 A(10,8,11) 102.072 -DE/DX = 0.0 ! ! A17 A(8,9,12) 81.3669 -DE/DX = 0.0 ! ! A18 A(8,11,12) 89.5891 -DE/DX = 0.0 ! ! A19 A(8,11,13) 90.0743 -DE/DX = 0.0 ! ! A20 A(8,11,14) 109.8826 -DE/DX = 0.0 ! ! A21 A(9,11,13) 117.0584 -DE/DX = 0.0 ! ! A22 A(9,11,14) 98.5935 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2071 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.9096 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.6501 -DE/DX = 0.0 ! ! A26 A(1,14,11) 109.8921 -DE/DX = 0.0 ! ! A27 A(1,14,15) 90.0658 -DE/DX = 0.0 ! ! A28 A(1,14,16) 89.6295 -DE/DX = 0.0 ! ! A29 A(2,14,11) 98.6326 -DE/DX = 0.0 ! ! A30 A(2,14,15) 117.0449 -DE/DX = 0.0 ! ! A31 A(2,14,16) 73.4743 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.6474 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.8968 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.206 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 156.9613 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -33.4823 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.716 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 170.2723 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -109.9229 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 59.6334 -DE/DX = 0.0 ! ! D7 D(3,1,14,11) -176.8801 -DE/DX = 0.0 ! ! D8 D(3,1,14,15) -54.0252 -DE/DX = 0.0 ! ! D9 D(3,1,14,16) 60.1808 -DE/DX = 0.0 ! ! D10 D(4,1,14,11) -52.0297 -DE/DX = 0.0 ! ! D11 D(4,1,14,15) 70.8252 -DE/DX = 0.0 ! ! D12 D(4,1,14,16) -174.9687 -DE/DX = 0.0 ! ! D13 D(1,4,6,7) -169.7535 -DE/DX = 0.0 ! ! D14 D(1,4,6,8) -0.0107 -DE/DX = 0.0 ! ! D15 D(5,4,6,7) -0.0132 -DE/DX = 0.0 ! ! D16 D(5,4,6,8) 169.7296 -DE/DX = 0.0 ! ! D17 D(4,6,8,9) 33.451 -DE/DX = 0.0 ! ! D18 D(4,6,8,10) -170.2535 -DE/DX = 0.0 ! ! D19 D(4,6,8,11) -59.6145 -DE/DX = 0.0 ! ! D20 D(7,6,8,9) -156.9902 -DE/DX = 0.0 ! ! D21 D(7,6,8,10) -0.6947 -DE/DX = 0.0 ! ! D22 D(7,6,8,11) 109.9442 -DE/DX = 0.0 ! ! D23 D(6,8,9,12) -122.7208 -DE/DX = 0.0 ! ! D24 D(10,8,9,12) 79.3361 -DE/DX = 0.0 ! ! D25 D(6,8,11,12) 175.042 -DE/DX = 0.0 ! ! D26 D(6,8,11,13) -70.7508 -DE/DX = 0.0 ! ! D27 D(6,8,11,14) 52.1085 -DE/DX = 0.0 ! ! D28 D(10,8,11,12) -60.1033 -DE/DX = 0.0 ! ! D29 D(10,8,11,13) 54.1039 -DE/DX = 0.0 ! ! D30 D(10,8,11,14) 176.9632 -DE/DX = 0.0 ! ! D31 D(8,9,11,12) -123.3169 -DE/DX = 0.0 ! ! D32 D(8,11,14,1) -0.0474 -DE/DX = 0.0 ! ! D33 D(8,11,14,2) 26.1364 -DE/DX = 0.0 ! ! D34 D(8,11,14,15) -102.5107 -DE/DX = 0.0 ! ! D35 D(8,11,14,16) 101.988 -DE/DX = 0.0 ! ! D36 D(9,11,14,1) -26.2109 -DE/DX = 0.0 ! ! D37 D(9,11,14,2) -0.0272 -DE/DX = 0.0 ! ! D38 D(9,11,14,15) -128.6743 -DE/DX = 0.0 ! ! D39 D(9,11,14,16) 75.8244 -DE/DX = 0.0 ! ! D40 D(12,11,14,1) -102.0312 -DE/DX = 0.0 ! ! D41 D(12,11,14,2) -75.8475 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) 155.5054 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) 0.0041 -DE/DX = 0.0 ! ! D44 D(13,11,14,1) 102.4216 -DE/DX = 0.0 ! ! D45 D(13,11,14,2) 128.6053 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) -0.0418 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) -155.543 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.324728 1.425486 0.507348 2 1 0 -0.037532 1.040635 1.480929 3 1 0 -0.161799 2.489836 0.401552 4 6 0 -1.227059 0.762054 -0.298597 5 1 0 -1.780443 1.306077 -1.063565 6 6 0 -1.290771 -0.647602 -0.300797 7 1 0 -1.891047 -1.137101 -1.067248 8 6 0 -0.451958 -1.392159 0.502760 9 1 0 -0.130707 -1.037708 1.477213 10 1 0 -0.385344 -2.466479 0.393558 11 6 0 1.423472 -0.754972 -0.239200 12 1 0 1.916451 -1.335731 0.530277 13 1 0 1.245276 -1.297666 -1.159687 14 6 0 1.485723 0.625387 -0.236053 15 1 0 1.357948 1.186043 -1.154187 16 1 0 2.028950 1.155710 0.536047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085565 0.000000 3 H 1.081933 1.811265 0.000000 4 C 1.379815 2.158540 2.147142 0.000000 5 H 2.145025 3.095585 2.483518 1.089666 0.000000 6 C 2.425702 2.755957 3.407549 1.411096 2.153707 7 H 3.391100 3.830308 4.278124 2.153716 2.445683 8 C 2.820519 2.654628 3.894139 2.425610 3.390977 9 H 2.654356 2.080434 3.688032 2.755836 3.830210 10 H 3.894100 3.688251 4.961360 3.407490 4.278047 11 C 2.892738 2.884022 3.667754 3.054539 3.897765 12 H 3.556364 3.220078 4.355531 3.869029 4.815237 13 H 3.558015 3.753146 4.331569 3.331120 3.992955 14 C 2.114364 2.332545 2.568470 2.716943 3.437435 15 H 2.376853 2.985355 2.535711 2.755733 3.141993 16 H 2.369263 2.275169 2.568533 3.384257 4.134350 6 7 8 9 10 6 C 0.000000 7 H 1.089673 0.000000 8 C 1.379737 2.144984 0.000000 9 H 2.158530 3.095635 1.085540 0.000000 10 H 2.147147 2.483615 1.081909 1.811225 0.000000 11 C 2.717064 3.437691 2.115124 2.332699 2.569330 12 H 3.383856 4.133834 2.369241 2.275162 2.568179 13 H 2.755324 3.141790 2.377659 2.985658 2.537246 14 C 3.055096 3.898696 2.893258 2.883403 3.668370 15 H 3.332603 3.995063 3.559263 3.753056 4.333070 16 H 3.869469 4.816006 3.556353 3.218850 4.355385 11 12 13 14 15 11 C 0.000000 12 H 1.082776 0.000000 13 H 1.083313 1.818765 0.000000 14 C 1.381766 2.149133 2.146869 0.000000 15 H 2.146866 3.083616 2.486269 1.083343 0.000000 16 H 2.149027 2.493986 3.083620 1.082809 1.818806 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.376002 1.411091 0.509585 2 1 0 -0.061570 1.040439 1.480256 3 1 0 -0.259739 2.481229 0.400658 4 6 0 -1.258439 0.708521 -0.285142 5 1 0 -1.843188 1.227225 -1.044342 6 6 0 -1.262119 -0.702571 -0.284934 7 1 0 -1.849745 -1.218449 -1.043850 8 6 0 -0.383242 -1.409420 0.509808 9 1 0 -0.066243 -1.039989 1.480082 10 1 0 -0.272219 -2.480115 0.401125 11 6 0 1.454761 -0.694267 -0.254424 12 1 0 1.980779 -1.252237 0.510024 13 1 0 1.289307 -1.245593 -1.172156 14 6 0 1.458240 0.687494 -0.253633 15 1 0 1.296226 1.240666 -1.170903 16 1 0 1.987200 1.241741 0.511539 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992192 3.8660730 2.4555812 ********************************************************************** 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 -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268367 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850800 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865347 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153994 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862492 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153805 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862502 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268538 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850782 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865330 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280331 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862545 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856145 0.000000 0.000000 0.000000 14 C 0.000000 4.280336 0.000000 0.000000 15 H 0.000000 0.000000 0.856134 0.000000 16 H 0.000000 0.000000 0.000000 0.862554 Mulliken charges: 1 1 C -0.268367 2 H 0.149200 3 H 0.134653 4 C -0.153994 5 H 0.137508 6 C -0.153805 7 H 0.137498 8 C -0.268538 9 H 0.149218 10 H 0.134670 11 C -0.280331 12 H 0.137455 13 H 0.143855 14 C -0.280336 15 H 0.143866 16 H 0.137446 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015486 4 C -0.016485 6 C -0.016307 8 C 0.015350 11 C 0.000979 14 C 0.000976 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= -0.0009 Z= 0.1476 Tot= 0.5518 N-N= 1.440467743490D+02 E-N=-2.461434898610D+02 KE=-2.102705515580D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RPM6|ZDO|C6H10|CN1314|31-Jan-2017|0 ||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine ||Title Card Required||0,1|C,-0.3247283789,1.4254857502,0.5073477986|H ,-0.0375323119,1.0406347689,1.4809290538|H,-0.161798763,2.4898355687,0 .4015517374|C,-1.2270590123,0.7620535117,-0.2985974371|H,-1.7804430677 ,1.3060767446,-1.0635654047|C,-1.2907708624,-0.6476021881,-0.300797175 |H,-1.8910467855,-1.1371011073,-1.0672481894|C,-0.4519577587,-1.392158 9576,0.5027595158|H,-0.1307068838,-1.0377080322,1.4772131109|H,-0.3853 438692,-2.466479081,0.3935581707|C,1.4234719409,-0.7549718991,-0.23920 00339|H,1.9164510112,-1.3357308782,0.5302773491|H,1.2452759858,-1.2976 65624,-1.1596874168|C,1.4857232643,0.6253872672,-0.2360527233|H,1.3579 482871,1.1860428477,-1.1541871277|H,2.0289502043,1.1557103086,0.536046 7716||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=5.519e-009| RMSF=1.205e-005|Dipole=0.2083067,-0.0093288,0.060477|PG=C01 [X(C6H10)] ||@ DEPRESSION IS WAITING FOR YOUR SHIP TO COME IN, AND FINDING OUT IT'S THE TITANIC. Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 31 15:26:34 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=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: "\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_1\TS_zero.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3247283789,1.4254857502,0.5073477986 H,0,-0.0375323119,1.0406347689,1.4809290538 H,0,-0.161798763,2.4898355687,0.4015517374 C,0,-1.2270590123,0.7620535117,-0.2985974371 H,0,-1.7804430677,1.3060767446,-1.0635654047 C,0,-1.2907708624,-0.6476021881,-0.300797175 H,0,-1.8910467855,-1.1371011073,-1.0672481894 C,0,-0.4519577587,-1.3921589576,0.5027595158 H,0,-0.1307068838,-1.0377080322,1.4772131109 H,0,-0.3853438692,-2.466479081,0.3935581707 C,0,1.4234719409,-0.7549718991,-0.2392000339 H,0,1.9164510112,-1.3357308782,0.5302773491 H,0,1.2452759858,-1.297665624,-1.1596874168 C,0,1.4857232643,0.6253872672,-0.2360527233 H,0,1.3579482871,1.1860428477,-1.1541871277 H,0,2.0289502043,1.1557103086,0.5360467716 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1144 calculate D2E/DX2 analytically ! ! R5 R(2,14) 2.3325 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3797 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0855 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.1151 calculate D2E/DX2 analytically ! ! R13 R(9,11) 2.3327 calculate D2E/DX2 analytically ! ! R14 R(9,12) 2.2752 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3665 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.7622 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.9548 calculate D2E/DX2 analytically ! ! A4 A(3,1,14) 102.0599 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 99.9415 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 120.1394 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 120.7143 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 118.3413 calculate D2E/DX2 analytically ! ! A9 A(4,6,7) 118.3415 calculate D2E/DX2 analytically ! ! A10 A(4,6,8) 120.7124 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 120.1416 calculate D2E/DX2 analytically ! ! A12 A(6,8,9) 121.7701 calculate D2E/DX2 analytically ! ! A13 A(6,8,10) 120.964 calculate D2E/DX2 analytically ! ! A14 A(6,8,11) 99.9152 calculate D2E/DX2 analytically ! ! A15 A(9,8,10) 113.3667 calculate D2E/DX2 analytically ! ! A16 A(10,8,11) 102.072 calculate D2E/DX2 analytically ! ! A17 A(8,9,12) 81.3669 calculate D2E/DX2 analytically ! ! A18 A(8,11,12) 89.5891 calculate D2E/DX2 analytically ! ! A19 A(8,11,13) 90.0743 calculate D2E/DX2 analytically ! ! A20 A(8,11,14) 109.8826 calculate D2E/DX2 analytically ! ! A21 A(9,11,13) 117.0584 calculate D2E/DX2 analytically ! ! A22 A(9,11,14) 98.5935 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.2071 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.9096 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 120.6501 calculate D2E/DX2 analytically ! ! A26 A(1,14,11) 109.8921 calculate D2E/DX2 analytically ! ! A27 A(1,14,15) 90.0658 calculate D2E/DX2 analytically ! ! A28 A(1,14,16) 89.6295 calculate D2E/DX2 analytically ! ! A29 A(2,14,11) 98.6326 calculate D2E/DX2 analytically ! ! A30 A(2,14,15) 117.0449 calculate D2E/DX2 analytically ! ! A31 A(2,14,16) 73.4743 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 120.6474 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 120.8968 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.206 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 156.9613 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -33.4823 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.716 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 170.2723 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -109.9229 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 59.6334 calculate D2E/DX2 analytically ! ! D7 D(3,1,14,11) -176.8801 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,15) -54.0252 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,16) 60.1808 calculate D2E/DX2 analytically ! ! D10 D(4,1,14,11) -52.0297 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,15) 70.8252 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,16) -174.9687 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,7) -169.7535 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,8) -0.0107 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,7) -0.0132 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,8) 169.7296 calculate D2E/DX2 analytically ! ! D17 D(4,6,8,9) 33.451 calculate D2E/DX2 analytically ! ! D18 D(4,6,8,10) -170.2535 calculate D2E/DX2 analytically ! ! D19 D(4,6,8,11) -59.6145 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,9) -156.9902 calculate D2E/DX2 analytically ! ! D21 D(7,6,8,10) -0.6947 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,11) 109.9442 calculate D2E/DX2 analytically ! ! D23 D(6,8,9,12) -122.7208 calculate D2E/DX2 analytically ! ! D24 D(10,8,9,12) 79.3361 calculate D2E/DX2 analytically ! ! D25 D(6,8,11,12) 175.042 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,13) -70.7508 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,14) 52.1085 calculate D2E/DX2 analytically ! ! D28 D(10,8,11,12) -60.1033 calculate D2E/DX2 analytically ! ! D29 D(10,8,11,13) 54.1039 calculate D2E/DX2 analytically ! ! D30 D(10,8,11,14) 176.9632 calculate D2E/DX2 analytically ! ! D31 D(8,9,11,12) -123.3169 calculate D2E/DX2 analytically ! ! D32 D(8,11,14,1) -0.0474 calculate D2E/DX2 analytically ! ! D33 D(8,11,14,2) 26.1364 calculate D2E/DX2 analytically ! ! D34 D(8,11,14,15) -102.5107 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,16) 101.988 calculate D2E/DX2 analytically ! ! D36 D(9,11,14,1) -26.2109 calculate D2E/DX2 analytically ! ! D37 D(9,11,14,2) -0.0272 calculate D2E/DX2 analytically ! ! D38 D(9,11,14,15) -128.6743 calculate D2E/DX2 analytically ! ! D39 D(9,11,14,16) 75.8244 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,1) -102.0312 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,2) -75.8475 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) 155.5054 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) 0.0041 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,1) 102.4216 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,2) 128.6053 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) -0.0418 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) -155.543 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.324728 1.425486 0.507348 2 1 0 -0.037532 1.040635 1.480929 3 1 0 -0.161799 2.489836 0.401552 4 6 0 -1.227059 0.762054 -0.298597 5 1 0 -1.780443 1.306077 -1.063565 6 6 0 -1.290771 -0.647602 -0.300797 7 1 0 -1.891047 -1.137101 -1.067248 8 6 0 -0.451958 -1.392159 0.502760 9 1 0 -0.130707 -1.037708 1.477213 10 1 0 -0.385344 -2.466479 0.393558 11 6 0 1.423472 -0.754972 -0.239200 12 1 0 1.916451 -1.335731 0.530277 13 1 0 1.245276 -1.297666 -1.159687 14 6 0 1.485723 0.625387 -0.236053 15 1 0 1.357948 1.186043 -1.154187 16 1 0 2.028950 1.155710 0.536047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085565 0.000000 3 H 1.081933 1.811265 0.000000 4 C 1.379815 2.158540 2.147142 0.000000 5 H 2.145025 3.095585 2.483518 1.089666 0.000000 6 C 2.425702 2.755957 3.407549 1.411096 2.153707 7 H 3.391100 3.830308 4.278124 2.153716 2.445683 8 C 2.820519 2.654628 3.894139 2.425610 3.390977 9 H 2.654356 2.080434 3.688032 2.755836 3.830210 10 H 3.894100 3.688251 4.961360 3.407490 4.278047 11 C 2.892738 2.884022 3.667754 3.054539 3.897765 12 H 3.556364 3.220078 4.355531 3.869029 4.815237 13 H 3.558015 3.753146 4.331569 3.331120 3.992955 14 C 2.114364 2.332545 2.568470 2.716943 3.437435 15 H 2.376853 2.985355 2.535711 2.755733 3.141993 16 H 2.369263 2.275169 2.568533 3.384257 4.134350 6 7 8 9 10 6 C 0.000000 7 H 1.089673 0.000000 8 C 1.379737 2.144984 0.000000 9 H 2.158530 3.095635 1.085540 0.000000 10 H 2.147147 2.483615 1.081909 1.811225 0.000000 11 C 2.717064 3.437691 2.115124 2.332699 2.569330 12 H 3.383856 4.133834 2.369241 2.275162 2.568179 13 H 2.755324 3.141790 2.377659 2.985658 2.537246 14 C 3.055096 3.898696 2.893258 2.883403 3.668370 15 H 3.332603 3.995063 3.559263 3.753056 4.333070 16 H 3.869469 4.816006 3.556353 3.218850 4.355385 11 12 13 14 15 11 C 0.000000 12 H 1.082776 0.000000 13 H 1.083313 1.818765 0.000000 14 C 1.381766 2.149133 2.146869 0.000000 15 H 2.146866 3.083616 2.486269 1.083343 0.000000 16 H 2.149027 2.493986 3.083620 1.082809 1.818806 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.376002 1.411091 0.509585 2 1 0 -0.061570 1.040439 1.480256 3 1 0 -0.259739 2.481229 0.400658 4 6 0 -1.258439 0.708521 -0.285142 5 1 0 -1.843188 1.227225 -1.044342 6 6 0 -1.262119 -0.702571 -0.284934 7 1 0 -1.849745 -1.218449 -1.043850 8 6 0 -0.383242 -1.409420 0.509808 9 1 0 -0.066243 -1.039989 1.480082 10 1 0 -0.272219 -2.480115 0.401125 11 6 0 1.454761 -0.694267 -0.254424 12 1 0 1.980779 -1.252237 0.510024 13 1 0 1.289307 -1.245593 -1.172156 14 6 0 1.458240 0.687494 -0.253633 15 1 0 1.296226 1.240666 -1.170903 16 1 0 1.987200 1.241741 0.511539 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992192 3.8660730 2.4555812 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 144.0467743490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_1\TS_zero.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860211983 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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=3.91D+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=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-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=2.47D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.63D-07 Max=2.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=5.68D-08 Max=7.22D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.51D-08 Max=1.63D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=1.23D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268367 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850800 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865347 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153994 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862492 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153805 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862502 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268538 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850782 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865330 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280331 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862545 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856145 0.000000 0.000000 0.000000 14 C 0.000000 4.280335 0.000000 0.000000 15 H 0.000000 0.000000 0.856134 0.000000 16 H 0.000000 0.000000 0.000000 0.862554 Mulliken charges: 1 1 C -0.268367 2 H 0.149200 3 H 0.134653 4 C -0.153994 5 H 0.137508 6 C -0.153805 7 H 0.137498 8 C -0.268538 9 H 0.149218 10 H 0.134670 11 C -0.280331 12 H 0.137455 13 H 0.143855 14 C -0.280335 15 H 0.143866 16 H 0.137446 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015486 4 C -0.016485 6 C -0.016307 8 C 0.015350 11 C 0.000979 14 C 0.000977 APT charges: 1 1 C -0.219579 2 H 0.122214 3 H 0.154941 4 C -0.194622 5 H 0.154297 6 C -0.194096 7 H 0.154256 8 C -0.219967 9 H 0.122244 10 H 0.154931 11 C -0.303692 12 H 0.150710 13 H 0.135679 14 C -0.303828 15 H 0.135738 16 H 0.150696 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057576 4 C -0.040325 6 C -0.039840 8 C 0.057209 11 C -0.017303 14 C -0.017394 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= -0.0009 Z= 0.1476 Tot= 0.5518 N-N= 1.440467743490D+02 E-N=-2.461434898595D+02 KE=-2.102705515610D+01 Exact polarizability: 62.762 0.014 67.156 6.716 -0.020 33.557 Approx polarizability: 52.479 0.018 60.150 7.645 -0.020 24.970 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 --- -948.6017 -3.0778 -1.1363 -0.1395 -0.0059 2.4836 Low frequencies --- 4.7007 145.0779 200.5306 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5139561 4.9017945 3.6315757 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 -- -948.6017 145.0778 200.5306 Red. masses -- 6.8312 2.0455 4.7253 Frc consts -- 3.6217 0.0254 0.1120 IR Inten -- 15.7309 0.5779 2.1965 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.09 -0.09 0.07 -0.05 0.05 0.24 -0.15 -0.10 2 1 -0.25 0.07 0.17 0.10 -0.12 0.02 0.03 -0.10 -0.01 3 1 0.10 -0.06 -0.07 0.06 -0.04 0.14 0.26 -0.14 -0.10 4 6 -0.03 -0.11 -0.04 0.01 0.02 0.05 0.12 -0.08 -0.06 5 1 -0.10 0.05 0.13 0.00 0.08 0.10 0.22 -0.04 -0.12 6 6 -0.03 0.11 -0.04 -0.01 0.02 -0.05 -0.12 -0.08 0.06 7 1 -0.10 -0.05 0.13 0.00 0.08 -0.10 -0.22 -0.04 0.12 8 6 0.33 0.09 -0.09 -0.07 -0.05 -0.05 -0.24 -0.14 0.10 9 1 -0.25 -0.07 0.17 -0.10 -0.12 -0.02 -0.03 -0.10 0.01 10 1 0.10 0.06 -0.07 -0.06 -0.04 -0.14 -0.26 -0.14 0.10 11 6 -0.31 -0.14 0.12 0.07 0.04 0.16 0.02 0.21 -0.09 12 1 0.19 0.05 -0.08 0.02 0.28 0.37 -0.09 0.09 -0.12 13 1 0.19 0.05 -0.08 0.20 -0.21 0.29 -0.17 0.30 -0.09 14 6 -0.31 0.14 0.12 -0.07 0.04 -0.16 -0.01 0.21 0.09 15 1 0.19 -0.05 -0.08 -0.20 -0.21 -0.30 0.17 0.30 0.09 16 1 0.19 -0.05 -0.08 -0.02 0.28 -0.37 0.09 0.09 0.12 4 5 6 A A A Frequencies -- 272.3273 355.0697 406.8729 Red. masses -- 2.6565 2.7483 2.0297 Frc consts -- 0.1161 0.2041 0.1980 IR Inten -- 0.4119 0.6349 1.2543 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.16 -0.01 0.22 -0.01 0.05 -0.01 -0.06 2 1 -0.13 -0.22 0.14 -0.02 0.47 0.07 0.29 0.02 -0.13 3 1 -0.03 -0.06 0.35 -0.09 0.21 -0.26 -0.06 0.00 -0.09 4 6 0.14 0.00 -0.09 0.13 0.00 0.04 -0.11 -0.03 0.12 5 1 0.33 0.04 -0.21 0.19 -0.11 -0.10 -0.39 0.01 0.36 6 6 0.14 0.00 -0.09 0.13 0.00 0.04 0.11 -0.03 -0.12 7 1 0.33 -0.04 -0.21 0.19 0.10 -0.10 0.39 0.01 -0.36 8 6 -0.03 0.07 0.16 -0.02 -0.22 -0.01 -0.05 -0.01 0.06 9 1 -0.12 0.22 0.14 -0.02 -0.47 0.07 -0.28 0.02 0.13 10 1 -0.03 0.06 0.35 -0.09 -0.21 -0.26 0.06 0.00 0.09 11 6 -0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 0.03 0.02 12 1 -0.03 -0.01 -0.13 -0.09 0.01 -0.01 -0.17 -0.03 0.01 13 1 -0.20 0.00 -0.06 -0.09 0.01 -0.01 -0.18 0.06 0.01 14 6 -0.10 0.00 -0.07 -0.11 0.00 0.00 0.11 0.03 -0.02 15 1 -0.20 0.00 -0.06 -0.09 -0.01 -0.01 0.18 0.06 -0.01 16 1 -0.03 0.01 -0.13 -0.09 -0.01 -0.01 0.17 -0.03 -0.01 7 8 9 A A A Frequencies -- 467.4847 592.4186 661.9916 Red. masses -- 3.6314 2.3565 1.0869 Frc consts -- 0.4676 0.4873 0.2806 IR Inten -- 3.5591 3.2314 5.9909 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 -0.08 0.03 0.09 0.07 0.01 -0.01 0.01 2 1 0.01 0.13 0.00 0.10 0.48 0.17 -0.02 -0.02 0.02 3 1 0.09 0.02 -0.17 -0.14 0.08 -0.30 0.02 -0.01 0.02 4 6 -0.08 0.04 0.07 0.12 -0.13 0.13 0.00 0.00 0.02 5 1 -0.25 0.07 0.22 0.22 -0.05 0.08 0.03 0.00 -0.01 6 6 0.08 0.04 -0.07 -0.12 -0.13 -0.13 0.00 0.00 0.02 7 1 0.25 0.07 -0.22 -0.22 -0.04 -0.08 0.03 0.00 -0.01 8 6 -0.09 0.02 0.08 -0.03 0.09 -0.07 0.01 0.01 0.01 9 1 -0.01 0.13 0.00 -0.10 0.48 -0.17 -0.02 0.02 0.02 10 1 -0.09 0.02 0.17 0.14 0.08 0.30 0.02 0.01 0.02 11 6 0.27 -0.07 -0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 12 1 0.29 -0.06 -0.14 0.00 0.00 0.01 -0.41 0.08 0.29 13 1 0.29 -0.05 -0.11 0.04 -0.01 0.00 0.47 -0.08 -0.08 14 6 -0.27 -0.07 0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 15 1 -0.29 -0.05 0.11 -0.04 -0.01 0.00 0.47 0.07 -0.08 16 1 -0.30 -0.06 0.14 0.00 0.00 -0.01 -0.41 -0.07 0.29 10 11 12 A A A Frequencies -- 712.9459 796.7910 863.1549 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7802 0.0024 9.0558 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.02 -0.02 -0.03 0.03 0.00 0.00 0.00 2 1 0.29 -0.16 -0.18 -0.36 0.14 0.20 0.02 0.01 -0.01 3 1 -0.32 0.10 0.31 0.40 -0.11 -0.33 0.00 0.00 0.00 4 6 0.05 0.01 -0.03 -0.07 0.02 0.03 -0.01 0.00 0.00 5 1 -0.28 0.03 0.24 0.05 0.01 -0.06 0.03 0.00 -0.03 6 6 0.05 -0.01 -0.03 0.07 0.02 -0.03 -0.01 0.00 0.00 7 1 -0.28 -0.02 0.24 -0.05 0.01 0.06 0.03 0.00 -0.03 8 6 0.00 -0.04 -0.02 0.02 -0.03 -0.03 0.00 0.00 0.00 9 1 0.29 0.16 -0.18 0.36 0.14 -0.20 0.02 -0.01 -0.01 10 1 -0.32 -0.10 0.31 -0.40 -0.11 0.33 0.00 0.00 0.00 11 6 -0.03 0.00 0.02 -0.02 0.01 0.01 -0.01 0.00 -0.03 12 1 -0.04 0.01 0.04 -0.06 0.02 0.04 0.22 0.42 0.16 13 1 0.01 -0.02 0.02 -0.03 -0.02 0.03 -0.05 -0.42 0.26 14 6 -0.03 0.00 0.02 0.02 0.01 -0.01 -0.01 0.00 -0.03 15 1 0.01 0.02 0.02 0.03 -0.02 -0.03 -0.04 0.42 0.26 16 1 -0.04 -0.01 0.04 0.06 0.02 -0.04 0.21 -0.42 0.16 13 14 15 A A A Frequencies -- 897.9953 924.2176 927.0409 Red. masses -- 1.2696 1.1337 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.8837 26.7893 0.8785 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 2 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 -0.05 -0.01 0.02 3 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 0.01 0.00 0.02 4 6 -0.01 0.04 0.04 0.04 0.02 -0.04 0.01 0.00 0.01 5 1 0.20 -0.06 -0.19 -0.33 0.02 0.27 0.00 0.02 0.03 6 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 -0.01 0.00 -0.01 7 1 0.20 0.06 -0.19 -0.34 -0.02 0.27 0.00 0.02 -0.03 8 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 9 1 0.27 0.26 -0.21 -0.27 0.11 0.05 0.04 -0.01 -0.02 10 1 0.32 0.02 0.06 0.45 0.02 -0.03 -0.01 0.00 -0.02 11 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.01 0.00 0.05 12 1 -0.21 -0.03 0.10 -0.07 0.02 0.05 0.45 0.02 -0.25 13 1 -0.23 0.01 0.07 -0.09 -0.02 0.03 -0.46 -0.02 0.13 14 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.01 0.00 -0.05 15 1 -0.24 -0.01 0.07 -0.10 0.02 0.03 0.46 -0.02 -0.13 16 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 -0.45 0.03 0.25 16 17 18 A A A Frequencies -- 954.6904 973.5420 1035.6117 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4551 2.0758 0.7629 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 -0.03 0.02 -0.02 -0.02 0.03 0.03 -0.02 2 1 -0.31 -0.23 -0.01 0.20 0.00 -0.07 -0.39 0.02 0.12 3 1 0.04 0.11 0.42 -0.17 0.01 0.05 -0.19 0.08 0.27 4 6 -0.04 0.02 0.03 -0.10 0.02 0.08 -0.01 -0.02 0.02 5 1 0.10 -0.11 -0.17 0.48 -0.04 -0.42 -0.03 -0.07 0.00 6 6 -0.04 -0.02 0.03 0.10 0.02 -0.08 0.01 -0.02 -0.02 7 1 0.10 0.11 -0.17 -0.48 -0.03 0.42 0.03 -0.07 0.00 8 6 0.01 -0.10 -0.03 -0.02 -0.02 0.02 -0.03 0.03 0.02 9 1 -0.31 0.23 -0.01 -0.20 0.00 0.07 0.39 0.02 -0.12 10 1 0.04 -0.11 0.42 0.17 0.01 -0.05 0.19 0.07 -0.27 11 6 0.02 -0.03 -0.01 0.01 0.00 0.00 0.04 0.00 -0.02 12 1 0.21 0.02 -0.10 0.00 -0.02 -0.01 -0.28 -0.05 0.16 13 1 0.21 0.02 -0.07 -0.04 0.01 0.00 -0.29 -0.10 0.10 14 6 0.02 0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 0.02 15 1 0.20 -0.02 -0.07 0.04 0.01 0.00 0.29 -0.10 -0.10 16 1 0.21 -0.02 -0.10 0.00 -0.02 0.01 0.28 -0.05 -0.16 19 20 21 A A A Frequencies -- 1047.8409 1092.2744 1092.6984 Red. masses -- 1.4826 1.2190 1.3248 Frc consts -- 0.9591 0.8568 0.9319 IR Inten -- 10.1511 105.8189 7.6761 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 -0.04 0.04 -0.01 -0.04 -0.07 0.04 0.05 2 1 -0.15 -0.31 -0.10 -0.25 0.02 0.08 0.39 -0.15 -0.17 3 1 0.39 0.05 0.28 -0.18 0.03 0.13 0.37 -0.04 -0.13 4 6 0.01 -0.06 0.07 0.01 -0.02 0.02 0.01 -0.01 -0.01 5 1 0.04 -0.20 -0.06 0.00 -0.07 -0.01 0.00 -0.06 -0.03 6 6 -0.01 -0.06 -0.07 0.00 0.01 0.03 -0.01 -0.02 0.00 7 1 -0.04 -0.20 0.06 0.00 0.04 0.00 0.00 -0.09 0.04 8 6 -0.01 0.10 0.04 0.07 0.02 -0.05 0.05 0.03 -0.02 9 1 0.15 -0.31 0.10 -0.39 -0.08 0.14 -0.24 -0.12 0.12 10 1 -0.39 0.05 -0.28 -0.32 -0.04 0.17 -0.25 -0.02 0.06 11 6 -0.03 0.00 0.01 0.06 0.01 -0.03 0.07 0.01 -0.01 12 1 0.13 0.01 -0.08 -0.36 -0.09 0.18 -0.18 -0.07 0.09 13 1 0.20 0.04 -0.05 -0.43 -0.08 0.12 -0.25 0.01 0.04 14 6 0.03 0.00 -0.01 0.03 -0.01 -0.02 -0.09 0.01 0.02 15 1 -0.20 0.04 0.05 -0.28 0.08 0.09 0.42 -0.03 -0.09 16 1 -0.13 0.02 0.08 -0.24 0.05 0.13 0.33 -0.11 -0.17 22 23 24 A A A Frequencies -- 1132.4202 1176.4516 1247.8491 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0596 IR Inten -- 0.3241 3.2343 0.8773 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.04 0.04 0.02 -0.05 0.00 -0.05 2 1 -0.07 0.04 0.04 0.04 0.17 0.05 -0.12 -0.20 -0.10 3 1 -0.03 0.00 0.02 0.04 0.06 0.14 -0.03 -0.01 -0.08 4 6 0.00 0.00 0.00 -0.06 0.07 -0.04 0.01 -0.03 0.02 5 1 -0.01 0.01 0.01 0.20 0.60 0.13 0.26 0.55 0.21 6 6 0.00 0.00 0.00 -0.06 -0.07 -0.04 -0.01 -0.03 -0.02 7 1 0.01 0.01 -0.01 0.20 -0.60 0.13 -0.26 0.55 -0.21 8 6 -0.01 0.00 0.00 0.03 -0.04 0.02 0.05 0.00 0.05 9 1 0.07 0.04 -0.04 0.04 -0.17 0.05 0.12 -0.20 0.10 10 1 0.03 0.00 -0.02 0.04 -0.06 0.14 0.03 -0.01 0.08 11 6 0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 12 1 -0.14 -0.46 -0.12 -0.05 -0.01 0.03 -0.04 0.00 0.03 13 1 0.03 0.44 -0.17 -0.04 0.00 0.01 -0.01 0.01 -0.01 14 6 -0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 15 1 -0.03 0.44 0.17 -0.04 0.00 0.01 0.01 0.01 0.01 16 1 0.14 -0.46 0.12 -0.05 0.01 0.03 0.04 0.00 -0.03 25 26 27 A A A Frequencies -- 1298.0777 1306.1314 1324.1618 Red. masses -- 1.1635 1.0428 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1908 0.3232 23.8785 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 2 1 0.19 0.42 0.12 -0.04 0.02 0.01 0.01 -0.02 -0.01 3 1 0.16 0.01 0.30 -0.04 0.00 0.02 -0.01 0.00 -0.02 4 6 -0.04 0.04 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 5 1 -0.19 -0.29 -0.16 0.00 0.01 0.01 0.00 0.01 0.00 6 6 -0.04 -0.04 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 7 1 -0.18 0.30 -0.16 0.00 -0.01 0.01 0.00 0.01 0.00 8 6 0.02 0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 9 1 0.19 -0.42 0.12 -0.04 -0.02 0.01 -0.01 -0.02 0.01 10 1 0.16 -0.02 0.30 -0.04 0.00 0.02 0.01 0.00 0.02 11 6 0.01 0.00 0.00 0.00 0.04 0.00 0.00 0.07 0.00 12 1 -0.03 0.00 0.02 0.08 0.43 0.23 -0.07 -0.39 -0.29 13 1 -0.02 0.01 0.00 -0.11 0.44 -0.22 0.15 -0.41 0.26 14 6 0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 15 1 -0.02 -0.01 0.00 -0.11 -0.44 -0.22 -0.15 -0.41 -0.26 16 1 -0.03 0.00 0.02 0.08 -0.43 0.23 0.07 -0.39 0.28 28 29 30 A A A Frequencies -- 1328.2320 1388.7056 1443.9752 Red. masses -- 1.1035 2.1698 3.9008 Frc consts -- 1.1470 2.4655 4.7921 IR Inten -- 9.6762 15.5372 1.3767 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 0.10 0.07 0.12 0.03 -0.08 -0.06 2 1 0.15 0.44 0.09 -0.01 -0.32 -0.01 -0.25 0.08 0.09 3 1 0.26 -0.01 0.42 -0.25 0.06 -0.41 -0.24 -0.02 -0.05 4 6 -0.02 -0.03 -0.03 -0.07 0.12 -0.07 0.05 0.21 0.04 5 1 0.06 0.17 0.05 -0.15 -0.18 -0.18 -0.09 -0.03 0.01 6 6 0.02 -0.03 0.03 -0.07 -0.12 -0.06 0.05 -0.21 0.04 7 1 -0.05 0.17 -0.05 -0.15 0.18 -0.18 -0.09 0.03 0.01 8 6 0.03 -0.02 0.03 0.10 -0.07 0.12 0.03 0.08 -0.06 9 1 -0.15 0.44 -0.09 -0.01 0.32 -0.01 -0.25 -0.08 0.09 10 1 -0.26 0.00 -0.42 -0.25 -0.06 -0.41 -0.24 0.02 -0.05 11 6 0.00 0.00 0.00 0.02 -0.04 -0.01 -0.07 0.26 0.03 12 1 0.00 0.00 -0.01 -0.05 0.02 0.08 0.14 -0.04 -0.31 13 1 0.00 -0.02 0.01 -0.08 0.03 -0.02 0.30 -0.06 0.12 14 6 0.00 0.00 0.00 0.02 0.04 -0.01 -0.07 -0.25 0.03 15 1 0.00 -0.02 -0.01 -0.08 -0.03 -0.02 0.30 0.05 0.12 16 1 0.00 0.00 0.01 -0.05 -0.02 0.08 0.14 0.04 -0.31 31 32 33 A A A Frequencies -- 1605.8796 1609.6855 2704.6835 Red. masses -- 8.9507 7.0483 1.0872 Frc consts -- 13.5998 10.7601 4.6859 IR Inten -- 1.6011 0.1676 0.7438 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.15 0.13 -0.20 -0.18 -0.20 0.00 0.01 -0.01 2 1 0.12 -0.14 0.02 -0.09 0.16 -0.09 0.05 -0.05 0.14 3 1 0.05 0.10 0.04 0.02 -0.16 0.09 -0.01 -0.09 0.00 4 6 -0.15 -0.35 -0.13 0.24 0.20 0.23 0.00 0.00 0.00 5 1 0.01 -0.02 -0.07 -0.08 -0.37 -0.01 -0.02 0.02 -0.03 6 6 -0.14 0.34 -0.12 -0.25 0.21 -0.24 0.00 0.00 0.00 7 1 0.01 0.03 -0.07 0.08 -0.37 0.00 0.02 0.02 0.03 8 6 0.11 -0.14 0.12 0.20 -0.19 0.21 0.00 0.01 0.01 9 1 0.11 0.13 0.01 0.10 0.16 0.09 -0.05 -0.05 -0.13 10 1 0.05 -0.09 0.05 -0.02 -0.16 -0.09 0.01 -0.08 0.00 11 6 0.01 0.39 0.00 0.01 0.02 -0.01 -0.02 0.00 -0.05 12 1 -0.11 0.00 -0.18 -0.06 -0.03 0.01 0.24 -0.27 0.33 13 1 0.08 0.00 0.19 0.00 -0.02 0.02 0.06 0.26 0.39 14 6 0.01 -0.39 -0.01 -0.01 0.00 0.01 0.02 0.00 0.05 15 1 0.08 0.00 0.19 0.00 -0.02 -0.01 -0.06 0.26 -0.39 16 1 -0.11 0.01 -0.18 0.05 -0.03 -0.02 -0.24 -0.27 -0.33 34 35 36 A A A Frequencies -- 2708.7106 2711.7503 2735.8088 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4363 10.0226 86.9620 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 2 1 0.18 -0.17 0.53 0.16 -0.16 0.48 -0.01 0.01 -0.03 3 1 -0.05 -0.36 0.01 -0.05 -0.36 0.01 0.01 0.06 0.00 4 6 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 5 1 -0.09 0.08 -0.11 -0.11 0.10 -0.13 0.02 -0.02 0.02 6 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 7 1 -0.09 -0.08 -0.11 0.11 0.10 0.14 0.02 0.02 0.02 8 6 -0.01 -0.04 -0.04 0.01 0.04 0.04 0.00 0.00 0.00 9 1 0.18 0.16 0.52 -0.17 -0.16 -0.49 -0.01 -0.01 -0.03 10 1 -0.05 0.35 0.01 0.05 -0.37 -0.01 0.01 -0.06 0.00 11 6 0.00 0.00 0.01 0.01 0.00 0.01 0.03 0.00 0.06 12 1 -0.03 0.04 -0.04 -0.06 0.07 -0.09 -0.24 0.29 -0.34 13 1 0.00 -0.02 -0.02 -0.02 -0.07 -0.10 -0.06 -0.27 -0.39 14 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 15 1 0.00 0.01 -0.02 0.01 -0.07 0.10 -0.06 0.27 -0.39 16 1 -0.03 -0.03 -0.04 0.06 0.07 0.09 -0.24 -0.29 -0.34 37 38 39 A A A Frequencies -- 2752.0795 2758.4356 2762.5926 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.9020 90.7560 28.1951 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.02 2 1 0.04 -0.03 0.11 0.02 -0.04 0.07 0.11 -0.13 0.32 3 1 -0.02 -0.16 0.01 0.04 0.28 -0.03 0.06 0.50 -0.05 4 6 -0.03 0.03 -0.03 0.01 -0.01 0.02 0.00 0.00 0.00 5 1 0.37 -0.32 0.47 -0.16 0.14 -0.20 0.02 -0.02 0.03 6 6 0.03 0.03 0.03 0.01 0.01 0.02 0.00 0.00 0.00 7 1 -0.37 -0.32 -0.47 -0.16 -0.14 -0.20 -0.01 -0.01 -0.01 8 6 0.00 0.02 0.01 0.00 0.02 0.00 0.01 -0.03 0.02 9 1 -0.04 -0.03 -0.11 0.02 0.03 0.07 -0.10 -0.13 -0.32 10 1 0.02 -0.16 -0.01 0.03 -0.28 -0.03 -0.06 0.50 0.05 11 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.02 0.00 12 1 0.01 -0.01 0.02 -0.19 0.19 -0.28 0.11 -0.12 0.16 13 1 -0.01 -0.02 -0.04 0.07 0.21 0.35 -0.04 -0.13 -0.21 14 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.02 0.00 15 1 0.01 -0.02 0.04 0.07 -0.21 0.36 0.04 -0.13 0.21 16 1 -0.01 -0.01 -0.02 -0.19 -0.20 -0.28 -0.11 -0.11 -0.16 40 41 42 A A A Frequencies -- 2763.7522 2771.6712 2774.1383 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0539 24.8022 140.8963 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 -0.01 -0.03 -0.02 0.01 0.01 0.01 2 1 0.07 -0.07 0.20 0.09 -0.12 0.29 -0.06 0.07 -0.18 3 1 0.01 0.09 -0.01 0.06 0.51 -0.05 -0.03 -0.25 0.03 4 6 -0.03 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.33 -0.29 0.42 -0.04 0.03 -0.04 -0.04 0.03 -0.05 6 6 -0.03 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.34 0.29 0.42 -0.04 -0.03 -0.05 0.04 0.03 0.05 8 6 -0.01 0.00 -0.02 -0.01 0.03 -0.02 -0.01 0.01 -0.01 9 1 0.07 0.07 0.21 0.09 0.12 0.29 0.06 0.07 0.19 10 1 0.01 -0.11 -0.02 0.06 -0.51 -0.05 0.03 -0.27 -0.03 11 6 0.00 -0.01 -0.01 -0.01 0.02 0.00 -0.01 0.04 0.00 12 1 -0.07 0.08 -0.11 0.12 -0.12 0.18 0.21 -0.22 0.31 13 1 0.03 0.10 0.17 -0.04 -0.11 -0.19 -0.07 -0.22 -0.37 14 6 0.00 0.01 0.00 -0.01 -0.02 0.00 0.01 0.04 0.00 15 1 0.03 -0.10 0.16 -0.04 0.12 -0.20 0.07 -0.22 0.37 16 1 -0.07 -0.07 -0.10 0.13 0.13 0.18 -0.21 -0.22 -0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24126 466.81509 734.95479 X 0.99964 0.00105 0.02686 Y -0.00105 1.00000 -0.00007 Z -0.02686 0.00004 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18554 0.11785 Rotational constants (GHZ): 4.39922 3.86607 2.45558 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.4 (Joules/Mol) 81.09356 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.73 288.52 391.82 510.87 585.40 (Kelvin) 672.61 852.36 952.46 1025.77 1146.40 1241.89 1292.01 1329.74 1333.80 1373.58 1400.71 1490.01 1507.61 1571.54 1572.15 1629.30 1692.65 1795.37 1867.64 1879.23 1905.17 1911.03 1998.04 2077.56 2310.50 2315.98 3891.43 3897.23 3901.60 3936.21 3959.62 3968.77 3974.75 3976.42 3987.81 3991.36 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.934 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129048D-45 -45.889250 -105.663902 Total V=0 0.357002D+14 13.552670 31.206176 Vib (Bot) 0.328764D-58 -58.483116 -134.662350 Vib (Bot) 1 0.139961D+01 0.146007 0.336195 Vib (Bot) 2 0.994137D+00 -0.002554 -0.005880 Vib (Bot) 3 0.708822D+00 -0.149463 -0.344151 Vib (Bot) 4 0.517897D+00 -0.285757 -0.657979 Vib (Bot) 5 0.435849D+00 -0.360664 -0.830459 Vib (Bot) 6 0.361576D+00 -0.441801 -1.017283 Vib (Bot) 7 0.254014D+00 -0.595142 -1.370364 Vib (V=0) 0.909502D+01 0.958804 2.207728 Vib (V=0) 1 0.198624D+01 0.298032 0.686244 Vib (V=0) 2 0.161279D+01 0.207579 0.477967 Vib (V=0) 3 0.136743D+01 0.135904 0.312930 Vib (V=0) 4 0.121987D+01 0.086315 0.198747 Vib (V=0) 5 0.116330D+01 0.065691 0.151259 Vib (V=0) 6 0.111704D+01 0.048068 0.110681 Vib (V=0) 7 0.106082D+01 0.025643 0.059046 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134298D+06 5.128069 11.807815 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041387 -0.000011237 -0.000009952 2 1 -0.000004213 0.000000428 0.000001417 3 1 0.000001582 -0.000003433 0.000000054 4 6 0.000028703 0.000037506 0.000019170 5 1 -0.000003858 0.000001911 0.000003514 6 6 0.000012216 -0.000013560 -0.000003256 7 1 -0.000001971 -0.000000843 0.000001578 8 6 0.000003615 0.000001523 -0.000001719 9 1 -0.000011395 -0.000001920 0.000012089 10 1 -0.000001373 -0.000000420 -0.000003680 11 6 -0.000004535 0.000019172 0.000000175 12 1 0.000008218 0.000003364 0.000000924 13 1 0.000001857 -0.000004556 -0.000002156 14 6 0.000010020 -0.000028803 -0.000015351 15 1 0.000004772 -0.000000969 0.000000057 16 1 -0.000002251 0.000001835 -0.000002864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041387 RMS 0.000012049 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040147 RMS 0.000005576 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 --- -0.09128 0.00164 0.00616 0.00753 0.01017 Eigenvalues --- 0.01230 0.01522 0.01627 0.01868 0.02016 Eigenvalues --- 0.02120 0.02502 0.02569 0.02867 0.03190 Eigenvalues --- 0.03912 0.04279 0.04494 0.04598 0.05591 Eigenvalues --- 0.06032 0.06101 0.06876 0.08287 0.09888 Eigenvalues --- 0.10821 0.10937 0.12412 0.21575 0.22377 Eigenvalues --- 0.24867 0.26004 0.26487 0.26987 0.27083 Eigenvalues --- 0.27194 0.27698 0.27824 0.39937 0.54362 Eigenvalues --- 0.55800 0.63931 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D17 1 0.56924 0.51729 0.21230 0.19270 -0.17144 A17 R7 R17 D20 R3 1 0.16752 0.15590 -0.15366 -0.15356 -0.13791 Angle between quadratic step and forces= 72.16 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040110 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R2 2.04456 0.00000 0.00000 -0.00002 -0.00002 2.04454 R3 2.60747 -0.00004 0.00000 -0.00009 -0.00009 2.60738 R4 3.99557 0.00001 0.00000 0.00069 0.00069 3.99626 R5 4.40787 0.00001 0.00000 0.00051 0.00051 4.40838 R6 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R7 2.66659 0.00002 0.00000 0.00002 0.00002 2.66661 R8 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R9 2.60733 0.00000 0.00000 0.00005 0.00005 2.60738 R10 2.05137 0.00000 0.00000 0.00003 0.00003 2.05141 R11 2.04451 0.00000 0.00000 0.00002 0.00002 2.04454 R12 3.99700 -0.00001 0.00000 -0.00074 -0.00074 3.99626 R13 4.40816 0.00001 0.00000 0.00022 0.00022 4.40839 R14 4.29943 0.00001 0.00000 0.00044 0.00044 4.29987 R15 2.04615 0.00000 0.00000 0.00004 0.00004 2.04619 R16 2.04717 0.00000 0.00000 0.00003 0.00003 2.04720 R17 2.61116 -0.00002 0.00000 -0.00002 -0.00002 2.61114 R18 2.04722 0.00000 0.00000 -0.00002 -0.00002 2.04720 R19 2.04621 0.00000 0.00000 -0.00002 -0.00002 2.04619 A1 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A2 2.12515 0.00000 0.00000 0.00006 0.00006 2.12521 A3 2.11106 0.00000 0.00000 0.00007 0.00007 2.11113 A4 1.78128 0.00000 0.00000 0.00006 0.00006 1.78134 A5 1.74431 0.00000 0.00000 -0.00030 -0.00030 1.74401 A6 2.09683 0.00000 0.00000 0.00003 0.00003 2.09686 A7 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A8 2.06545 0.00000 0.00000 0.00001 0.00001 2.06545 A9 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A10 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A11 2.09687 0.00000 0.00000 -0.00001 -0.00001 2.09686 A12 2.12529 0.00000 0.00000 -0.00008 -0.00008 2.12521 A13 2.11122 0.00000 0.00000 -0.00009 -0.00009 2.11113 A14 1.74385 0.00000 0.00000 0.00016 0.00016 1.74401 A15 1.97862 0.00000 0.00000 -0.00001 -0.00001 1.97862 A16 1.78149 0.00000 0.00000 -0.00015 -0.00015 1.78134 A17 1.42012 0.00000 0.00000 -0.00018 -0.00018 1.41994 A18 1.56362 0.00000 0.00000 0.00038 0.00038 1.56401 A19 1.57209 0.00000 0.00000 -0.00001 -0.00001 1.57209 A20 1.91781 0.00000 0.00000 0.00009 0.00009 1.91790 A21 2.04305 0.00000 0.00000 -0.00009 -0.00009 2.04297 A22 1.72078 0.00000 0.00000 0.00035 0.00035 1.72113 A23 1.99329 0.00000 0.00000 -0.00004 -0.00004 1.99325 A24 2.11027 0.00000 0.00000 -0.00014 -0.00014 2.11013 A25 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A26 1.91798 0.00000 0.00000 -0.00008 -0.00008 1.91790 A27 1.57195 0.00000 0.00000 0.00014 0.00014 1.57209 A28 1.56433 0.00000 0.00000 -0.00032 -0.00032 1.56401 A29 1.72146 0.00000 0.00000 -0.00033 -0.00033 1.72113 A30 2.04282 0.00000 0.00000 0.00014 0.00014 2.04296 A31 1.28237 0.00000 0.00000 -0.00002 -0.00002 1.28235 A32 2.10569 0.00000 0.00000 0.00005 0.00005 2.10574 A33 2.11005 0.00000 0.00000 0.00008 0.00008 2.11013 A34 1.99327 0.00000 0.00000 -0.00002 -0.00002 1.99325 D1 2.73949 0.00000 0.00000 0.00004 0.00004 2.73953 D2 -0.58438 0.00000 0.00000 0.00013 0.00013 -0.58425 D3 0.01250 0.00000 0.00000 -0.00031 -0.00031 0.01219 D4 2.97181 0.00000 0.00000 -0.00022 -0.00022 2.97159 D5 -1.91852 0.00000 0.00000 -0.00020 -0.00020 -1.91871 D6 1.04080 0.00000 0.00000 -0.00011 -0.00011 1.04069 D7 -3.08714 0.00000 0.00000 -0.00071 -0.00071 -3.08785 D8 -0.94292 0.00000 0.00000 -0.00062 -0.00062 -0.94354 D9 1.05035 0.00000 0.00000 -0.00064 -0.00064 1.04971 D10 -0.90809 -0.00001 0.00000 -0.00073 -0.00073 -0.90882 D11 1.23613 0.00000 0.00000 -0.00064 -0.00064 1.23549 D12 -3.05378 0.00000 0.00000 -0.00066 -0.00066 -3.05444 D13 -2.96276 0.00000 0.00000 0.00014 0.00014 -2.96261 D14 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D15 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D16 2.96234 0.00000 0.00000 0.00027 0.00027 2.96261 D17 0.58383 0.00000 0.00000 0.00042 0.00042 0.58425 D18 -2.97148 0.00000 0.00000 -0.00011 -0.00011 -2.97159 D19 -1.04047 0.00000 0.00000 -0.00022 -0.00022 -1.04069 D20 -2.74000 0.00000 0.00000 0.00047 0.00047 -2.73953 D21 -0.01213 0.00000 0.00000 -0.00006 -0.00006 -0.01219 D22 1.91889 0.00000 0.00000 -0.00017 -0.00017 1.91871 D23 -2.14188 0.00000 0.00000 -0.00026 -0.00026 -2.14214 D24 1.38468 0.00000 0.00000 0.00025 0.00025 1.38493 D25 3.05506 0.00000 0.00000 -0.00061 -0.00061 3.05445 D26 -1.23483 0.00000 0.00000 -0.00066 -0.00066 -1.23549 D27 0.90946 0.00000 0.00000 -0.00064 -0.00064 0.90882 D28 -1.04900 0.00000 0.00000 -0.00071 -0.00071 -1.04971 D29 0.94429 0.00000 0.00000 -0.00075 -0.00075 0.94354 D30 3.08859 0.00000 0.00000 -0.00074 -0.00074 3.08785 D31 -2.15229 0.00000 0.00000 -0.00075 -0.00075 -2.15304 D32 -0.00083 0.00000 0.00000 0.00083 0.00083 0.00000 D33 0.45617 0.00000 0.00000 0.00061 0.00061 0.45678 D34 -1.78915 0.00000 0.00000 0.00068 0.00068 -1.78847 D35 1.78003 0.00000 0.00000 0.00040 0.00040 1.78043 D36 -0.45747 0.00000 0.00000 0.00069 0.00069 -0.45678 D37 -0.00047 0.00000 0.00000 0.00047 0.00047 0.00000 D38 -2.24579 0.00000 0.00000 0.00054 0.00054 -2.24525 D39 1.32339 0.00000 0.00000 0.00026 0.00026 1.32365 D40 -1.78078 0.00000 0.00000 0.00035 0.00035 -1.78043 D41 -1.32379 0.00000 0.00000 0.00014 0.00014 -1.32365 D42 2.71408 0.00000 0.00000 0.00021 0.00021 2.71429 D43 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D44 1.78759 0.00000 0.00000 0.00087 0.00087 1.78847 D45 2.24459 0.00000 0.00000 0.00066 0.00066 2.24525 D46 -0.00073 0.00000 0.00000 0.00073 0.00073 0.00000 D47 -2.71474 0.00000 0.00000 0.00045 0.00045 -2.71429 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001333 0.001800 YES RMS Displacement 0.000401 0.001200 YES Predicted change in Energy=-3.228751D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1144 -DE/DX = 0.0 ! ! R5 R(2,14) 2.3325 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3797 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0855 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R12 R(8,11) 2.1151 -DE/DX = 0.0 ! ! R13 R(9,11) 2.3327 -DE/DX = 0.0 ! ! R14 R(9,12) 2.2752 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3665 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7622 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.9548 -DE/DX = 0.0 ! ! A4 A(3,1,14) 102.0599 -DE/DX = 0.0 ! ! A5 A(4,1,14) 99.9415 -DE/DX = 0.0 ! ! A6 A(1,4,5) 120.1394 -DE/DX = 0.0 ! ! A7 A(1,4,6) 120.7143 -DE/DX = 0.0 ! ! A8 A(5,4,6) 118.3413 -DE/DX = 0.0 ! ! A9 A(4,6,7) 118.3415 -DE/DX = 0.0 ! ! A10 A(4,6,8) 120.7124 -DE/DX = 0.0 ! ! A11 A(7,6,8) 120.1416 -DE/DX = 0.0 ! ! A12 A(6,8,9) 121.7701 -DE/DX = 0.0 ! ! A13 A(6,8,10) 120.964 -DE/DX = 0.0 ! ! A14 A(6,8,11) 99.9152 -DE/DX = 0.0 ! ! A15 A(9,8,10) 113.3667 -DE/DX = 0.0 ! ! A16 A(10,8,11) 102.072 -DE/DX = 0.0 ! ! A17 A(8,9,12) 81.3669 -DE/DX = 0.0 ! ! A18 A(8,11,12) 89.5891 -DE/DX = 0.0 ! ! A19 A(8,11,13) 90.0743 -DE/DX = 0.0 ! ! A20 A(8,11,14) 109.8826 -DE/DX = 0.0 ! ! A21 A(9,11,13) 117.0584 -DE/DX = 0.0 ! ! A22 A(9,11,14) 98.5935 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2071 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.9096 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.6501 -DE/DX = 0.0 ! ! A26 A(1,14,11) 109.8921 -DE/DX = 0.0 ! ! A27 A(1,14,15) 90.0658 -DE/DX = 0.0 ! ! A28 A(1,14,16) 89.6295 -DE/DX = 0.0 ! ! A29 A(2,14,11) 98.6326 -DE/DX = 0.0 ! ! A30 A(2,14,15) 117.0449 -DE/DX = 0.0 ! ! A31 A(2,14,16) 73.4743 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.6474 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.8968 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.206 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 156.9613 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -33.4823 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.716 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 170.2723 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -109.9229 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 59.6334 -DE/DX = 0.0 ! ! D7 D(3,1,14,11) -176.8801 -DE/DX = 0.0 ! ! D8 D(3,1,14,15) -54.0252 -DE/DX = 0.0 ! ! D9 D(3,1,14,16) 60.1808 -DE/DX = 0.0 ! ! D10 D(4,1,14,11) -52.0297 -DE/DX = 0.0 ! ! D11 D(4,1,14,15) 70.8252 -DE/DX = 0.0 ! ! D12 D(4,1,14,16) -174.9687 -DE/DX = 0.0 ! ! D13 D(1,4,6,7) -169.7535 -DE/DX = 0.0 ! ! D14 D(1,4,6,8) -0.0107 -DE/DX = 0.0 ! ! D15 D(5,4,6,7) -0.0132 -DE/DX = 0.0 ! ! D16 D(5,4,6,8) 169.7296 -DE/DX = 0.0 ! ! D17 D(4,6,8,9) 33.451 -DE/DX = 0.0 ! ! D18 D(4,6,8,10) -170.2535 -DE/DX = 0.0 ! ! D19 D(4,6,8,11) -59.6145 -DE/DX = 0.0 ! ! D20 D(7,6,8,9) -156.9902 -DE/DX = 0.0 ! ! D21 D(7,6,8,10) -0.6947 -DE/DX = 0.0 ! ! D22 D(7,6,8,11) 109.9442 -DE/DX = 0.0 ! ! D23 D(6,8,9,12) -122.7208 -DE/DX = 0.0 ! ! D24 D(10,8,9,12) 79.3361 -DE/DX = 0.0 ! ! D25 D(6,8,11,12) 175.042 -DE/DX = 0.0 ! ! D26 D(6,8,11,13) -70.7508 -DE/DX = 0.0 ! ! D27 D(6,8,11,14) 52.1085 -DE/DX = 0.0 ! ! D28 D(10,8,11,12) -60.1033 -DE/DX = 0.0 ! ! D29 D(10,8,11,13) 54.1039 -DE/DX = 0.0 ! ! D30 D(10,8,11,14) 176.9632 -DE/DX = 0.0 ! ! D31 D(8,9,11,12) -123.3169 -DE/DX = 0.0 ! ! D32 D(8,11,14,1) -0.0474 -DE/DX = 0.0 ! ! D33 D(8,11,14,2) 26.1364 -DE/DX = 0.0 ! ! D34 D(8,11,14,15) -102.5107 -DE/DX = 0.0 ! ! D35 D(8,11,14,16) 101.988 -DE/DX = 0.0 ! ! D36 D(9,11,14,1) -26.2109 -DE/DX = 0.0 ! ! D37 D(9,11,14,2) -0.0272 -DE/DX = 0.0 ! ! D38 D(9,11,14,15) -128.6743 -DE/DX = 0.0 ! ! D39 D(9,11,14,16) 75.8244 -DE/DX = 0.0 ! ! D40 D(12,11,14,1) -102.0312 -DE/DX = 0.0 ! ! D41 D(12,11,14,2) -75.8475 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) 155.5054 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) 0.0041 -DE/DX = 0.0 ! ! D44 D(13,11,14,1) 102.4216 -DE/DX = 0.0 ! ! D45 D(13,11,14,2) 128.6053 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) -0.0418 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) -155.543 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RPM6|ZDO|C6H10|CN1314|31-Jan-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-0.3247283789,1.4254857502,0.5073477986|H,-0.03 75323119,1.0406347689,1.4809290538|H,-0.161798763,2.4898355687,0.40155 17374|C,-1.2270590123,0.7620535117,-0.2985974371|H,-1.7804430677,1.306 0767446,-1.0635654047|C,-1.2907708624,-0.6476021881,-0.300797175|H,-1. 8910467855,-1.1371011073,-1.0672481894|C,-0.4519577587,-1.3921589576,0 .5027595158|H,-0.1307068838,-1.0377080322,1.4772131109|H,-0.3853438692 ,-2.466479081,0.3935581707|C,1.4234719409,-0.7549718991,-0.2392000339| H,1.9164510112,-1.3357308782,0.5302773491|H,1.2452759858,-1.297665624, -1.1596874168|C,1.4857232643,0.6253872672,-0.2360527233|H,1.3579482871 ,1.1860428477,-1.1541871277|H,2.0289502043,1.1557103086,0.5360467716|| Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=1.418e-009|RMSF=1 .205e-005|ZeroPoint=0.1292308|Thermal=0.1356489|Dipole=0.2083067,-0.00 93288,0.060477|DipoleDeriv=-0.0159802,0.0137853,-0.0326185,-0.0308969, -0.3491867,0.0174796,-0.0208611,-0.0215194,-0.2935687,0.1060111,0.0192 389,0.010587,-0.0010644,0.0616218,-0.0306175,-0.0048029,0.0757273,0.19 90077,0.1025162,0.0339834,-0.0073781,-0.0043162,0.252115,0.0267405,-0. 0085623,-0.024419,0.1101927,-0.2863769,0.147761,0.060192,-0.0753685,-0 .1197873,0.0702803,-0.0791998,-0.0344264,-0.1777022,0.1772428,-0.06164 2,0.0147595,-0.0760591,0.1183132,-0.0422451,0.057196,-0.050343,0.16733 61,-0.2904109,-0.1324783,0.0528525,0.0912693,-0.1141842,-0.0752566,-0. 075221,0.0415826,-0.1776928,0.1890372,0.0551468,0.0187506,0.0693926,0. 1061334,0.0405796,0.0616316,0.0448079,0.1675989,-0.0177848,-0.0436807, -0.0341935,0.0005426,-0.3483453,-0.0144722,-0.0186589,0.0231548,-0.293 7698,0.104026,-0.0231133,0.013256,-0.0028125,0.0637743,0.0291328,-0.01 17516,-0.0754691,0.1989329,0.1009715,-0.0202968,-0.0097872,0.0181162,0 .2536411,-0.0255774,-0.0061356,0.0255337,0.110181,-0.3738124,0.1907046 ,-0.049881,0.0195852,-0.2334455,-0.0116218,0.0688559,-0.0052322,-0.303 8178,0.1861232,-0.0245423,-0.0033164,-0.0582117,0.1348614,-0.021572,0. 0734676,-0.0667796,0.1311445,0.1071314,0.0068341,0.0105212,-0.0293949, 0.1324895,0.0388983,-0.0891095,0.0792358,0.1674169,-0.3913395,-0.17609 06,-0.0493459,-0.0049961,-0.2162657,0.0162392,0.0692905,-0.0007246,-0. 303878,0.1095,-0.0048464,0.0068529,0.031817,0.1308212,-0.0397891,-0.09 56405,-0.0710405,0.1668917,0.1930455,0.0192373,-0.0012251,0.0524377,0. 1274658,0.0218112,0.079256,0.0599229,0.1315776|Polar=62.6127673,0.1956 612,67.1478144,7.0436959,-0.2633414,33.7140084|HyperPolar=-62.0058206, 2.0662386,-7.725384,0.9120174,20.014827,-0.3110888,11.9377129,-5.80013 08,0.2859892,-1.9015257|PG=C01 [X(C6H10)]|NImag=1||0.20118809,0.173459 94,0.49632779,0.22504025,0.05357419,0.46166275,-0.02675629,0.01632728, -0.03965939,0.05270175,0.01139416,-0.05882542,0.05823514,-0.01595677,0 .06584735,-0.05707102,0.06169954,-0.18652664,0.06129405,-0.06580668,0. 22419010,-0.03826474,-0.02588106,0.00344216,0.00565101,0.00444128,-0.0 0288175,0.04244786,-0.02883986,-0.21840812,0.01912326,-0.00086045,-0.0 1335931,0.00825737,0.04025428,0.26225882,0.00275816,0.02114700,-0.0377 6727,-0.00050761,0.02082000,-0.00391829,0.00520174,-0.01830547,0.04044 272,-0.17402152,-0.13835817,-0.16241943,-0.01590279,-0.00237661,-0.013 65404,-0.00484102,-0.01344846,-0.00746120,0.39215280,-0.01095124,-0.15 874433,-0.09822015,-0.01092232,0.01228474,0.00829060,-0.02599637,-0.02 514219,-0.01784967,0.06041961,0.61933324,-0.11413713,-0.11734337,-0.20 583222,-0.03036297,-0.00853404,-0.02218583,-0.00385013,-0.00671391,0.0 0105335,0.24510405,0.01594019,0.40509700,-0.01079934,0.00423365,-0.025 14914,0.00180229,-0.00220640,-0.00272449,-0.00161092,0.00014161,0.0006 5483,-0.08812892,0.04221387,-0.06375889,0.09477367,-0.00591992,0.00658 838,-0.00774418,-0.00141955,-0.00053376,-0.00045518,-0.00017726,0.0004 6739,-0.00086255,0.04635424,-0.07897064,0.06536528,-0.05317273,0.10871 023,-0.02712046,0.00286017,-0.02133893,-0.00399792,0.00048700,0.000526 26,0.00111402,-0.00077950,-0.00067846,-0.05997679,0.06891986,-0.125643 10,0.09373566,-0.07815846,0.14698172,0.02967220,-0.02349298,-0.0025004 2,-0.00511024,0.00152671,0.00209961,0.00126087,-0.00228703,-0.00266082 ,-0.07204578,-0.05565080,-0.01161331,0.00225045,0.01458877,-0.00405710 ,0.38322969,-0.13203434,-0.04089987,-0.03089723,0.01024938,-0.00438896 ,-0.00681109,-0.00029156,-0.00076711,-0.00107357,0.03626771,-0.2862460 7,0.04779439,0.00949112,-0.03253122,0.00741837,-0.03985268,0.62860124, 0.03203821,-0.02233131,0.00743418,-0.00278194,0.00034208,0.00080404,-0 .00553234,0.00031847,0.00157443,-0.01575605,-0.04719389,-0.08052005,-0 .00357563,0.02208112,0.00025147,0.24263814,-0.03735026,0.40492118,0.00 559589,0.00002969,-0.00148584,-0.00041181,-0.00007886,0.00001561,-0.00 003630,0.00003584,0.00004747,-0.00019374,-0.01239549,-0.00559000,-0.00 020791,0.00009707,0.00094361,-0.09602297,-0.04046612,-0.06951789,0.104 46027,0.00014798,-0.00306598,0.00043730,0.00013524,0.00003785,0.000067 33,-0.00055259,-0.00016616,-0.00017332,-0.01750308,-0.02999322,-0.0217 6134,-0.00014737,-0.00072773,-0.00027105,-0.04460982,-0.07070796,-0.05 916849,0.05325160,0.09860820,-0.00441554,0.00007426,0.00148030,0.00037 348,0.00003910,-0.00011293,0.00013567,-0.00011398,-0.00013045,-0.00476 544,-0.00712133,0.00016115,0.00096404,0.00018255,0.00001920,-0.0660892 0,-0.06304307,-0.12601720,0.10057179,0.06922627,0.14740123,-0.10985366 ,0.00281728,-0.00726770,0.01021159,-0.00423442,-0.00625313,0.00117450, -0.00035774,-0.00075293,0.04303102,0.12428572,0.03430506,0.00551465,-0 .00091178,-0.00440844,-0.16062085,0.01157611,-0.10319061,-0.01052143,0 .00755353,-0.02723682,0.17278988,0.00633321,-0.00883317,0.00341007,-0. 00113223,-0.00225724,-0.00024839,0.00081146,0.00026870,-0.00025003,0.0 1590089,-0.05444307,0.01916546,-0.00080226,-0.00297967,0.00031098,0.13 908449,-0.17309284,0.12732757,-0.00260857,0.00626671,-0.00031814,-0.14 495498,0.52558605,-0.00752951,-0.00276319,-0.00307403,0.00045082,-0.00 204926,-0.00052152,0.00024162,-0.00019915,0.00000650,0.00034236,0.0308 1616,0.00759736,-0.00152099,-0.00031594,0.00147888,-0.15254701,0.11261 772,-0.20513290,-0.02435767,0.01006659,-0.02131008,0.21899551,-0.07348 603,0.46117596,0.01059176,-0.00002991,0.00063499,-0.00073787,0.0005844 5,0.00061943,0.00004426,0.00007208,-0.00006311,-0.00615906,-0.01007467 ,-0.00283214,-0.00041380,-0.00009568,0.00036855,-0.01448570,0.01342804 ,-0.02942909,0.00211043,0.00119301,-0.00402393,-0.02958477,-0.01887313 ,-0.04488480,0.05573228,0.00309108,-0.00264859,0.00199513,-0.00042756, 0.00102105,-0.00065574,0.00008859,0.00011878,-0.00020064,-0.00137412,- 0.00335760,-0.00010317,0.00011952,0.00003963,-0.00007171,0.00484928,0. 01084960,0.01133791,0.00197574,-0.00084229,-0.00012882,-0.01389240,-0. 05573973,-0.05402552,0.01671045,0.06252132,-0.00620210,0.00080437,-0.0 0051394,0.00067477,0.00060044,-0.00002743,0.00016936,0.00022786,-0.000 15175,0.00270195,0.00658381,0.00082389,0.00001038,-0.00006798,-0.00011 365,-0.01433871,-0.00692886,-0.02216271,-0.00266890,0.00069466,0.00053 104,-0.06251481,-0.05590613,-0.18681816,0.06712498,0.05951486,0.224490 47,0.00111835,-0.00089021,0.00025557,0.00003108,-0.00008094,0.00014727 ,-0.00007902,0.00017999,0.00002935,0.00147984,0.00011321,-0.00553720,0 .00000938,0.00053652,0.00014699,-0.00146205,0.02385838,-0.00314972,-0. 00159071,0.00035993,0.00118114,-0.03484491,0.00930982,0.00174294,0.005 17724,-0.00611389,-0.00363909,0.03700129,0.00027940,0.00031504,0.00017 781,-0.00006358,0.00013276,-0.00024157,-0.00019010,-0.00018895,0.00019 405,0.00209387,-0.00098331,0.00017414,-0.00005202,-0.00021215,0.000100 91,0.01133030,-0.02859952,0.00694051,0.00004244,0.00044279,0.00067937, 0.01226196,-0.22173149,-0.01993769,-0.00080943,-0.01279724,-0.00799398 ,-0.01995281,0.26758612,-0.00072229,0.00031845,0.00000842,-0.00004538, 0.00020645,-0.00015155,0.00001115,-0.00019666,0.00005192,-0.00254940,0 .00129666,0.00158000,0.00006274,0.00016781,-0.00012987,-0.00579382,0.0 1836051,0.00113141,0.00073062,0.00080314,-0.00067452,0.00089810,-0.021 89593,-0.03789577,-0.00238621,-0.02071515,-0.00400443,0.00677182,0.018 48792,0.04054942,0.07635736,0.00224561,0.00406279,-0.00765539,0.003160 35,0.00476381,-0.00176663,0.00039649,0.00093310,-0.03499020,-0.0647454 9,-0.02565570,-0.00180826,0.00008977,0.00211367,-0.04905138,0.07942221 ,-0.03312988,-0.00247560,0.00006981,0.00237452,0.11096928,0.00629508,- 0.00207175,-0.01674677,-0.00344600,0.01536692,-0.00445522,-0.00383900, 0.00187461,0.11208334,0.10639140,-0.01363402,-0.00096690,-0.00848666,0 .00261953,0.00531592,-0.00143413,0.00033787,0.00103867,-0.03125347,-0. 07791229,-0.03054768,-0.00289430,0.00066779,0.00206945,-0.03318958,0.0 8229005,-0.03449369,-0.00274650,-0.00022352,0.00280427,0.11691366,-0.0 1023309,-0.00106219,-0.01124038,-0.00143425,0.00845483,-0.00735953,-0. 00430259,0.00341659,-0.10654492,0.63115271,-0.02700536,-0.00171839,-0. 00107943,0.00323922,-0.00146596,-0.00220070,0.00074470,-0.00013200,-0. 00049839,0.00892725,0.02490248,0.00998207,0.00088494,-0.00016083,-0.00 076061,0.01187288,-0.02725578,0.01339883,0.00089488,-0.00006077,-0.001 22831,-0.04041416,-0.00229895,-0.00949337,0.01170409,0.00210524,-0.010 70357,0.00097396,0.00100819,-0.00002127,0.12256707,0.04179723,0.382459 69,-0.00965835,0.00044417,-0.00027870,0.00080968,-0.00019290,-0.000474 61,0.00016775,0.00002926,-0.00009783,0.00326575,0.00815942,0.00306446, 0.00025631,-0.00003177,-0.00028468,0.00307607,-0.00854074,0.00375275,0 .00028552,-0.00003968,-0.00042210,-0.02643927,-0.00009418,-0.00094677, -0.00064259,0.00037938,0.00034464,-0.00077498,-0.00056527,-0.00004741, -0.06184365,0.06101805,-0.06767925,0.07939214,-0.00078293,-0.00039362, 0.00003808,0.00010268,-0.00009194,-0.00003119,0.00012835,-0.00003173,- 0.00010881,-0.00020973,0.00066648,0.00006633,0.00010668,-0.00007297,0. 00005821,0.00038232,-0.00054737,0.00029769,0.00003425,0.00001613,-0.00 001205,-0.00021303,0.00064311,0.00026005,0.00007717,0.00036227,-0.0002 6627,-0.00070717,0.00009051,0.00007409,0.04652107,-0.08574705,0.068942 75,-0.05606522,0.11575909,0.00392337,-0.00016916,-0.00022312,-0.000219 15,0.00000219,0.00030003,-0.00017042,0.00002687,0.00016983,-0.00037591 ,-0.00306597,-0.00087606,-0.00024153,0.00011664,-0.00004650,-0.0013239 7,0.00268103,-0.00143120,-0.00014787,0.00000034,0.00014025,0.00421051, 0.00014838,0.00116023,0.00073962,-0.00002220,0.00051281,0.00013279,-0. 00021381,0.00003826,-0.06528485,0.06619955,-0.13134928,0.07652879,-0.0 8759301,0.14955235,-0.00950127,0.00062503,-0.00012654,0.00085327,-0.00 022191,-0.00046596,0.00019112,-0.00000085,-0.00012646,0.00313283,0.007 35258,0.00274838,0.00021105,-0.00004496,-0.00012847,0.00102876,-0.0074 7618,0.00454274,0.00009329,0.00001250,-0.00014437,-0.01877284,-0.00041 298,0.00839654,0.00053627,0.00008279,-0.00036450,-0.00028837,-0.000253 39,0.00056571,-0.02841664,-0.00061829,-0.03091964,0.00141567,-0.002787 89,-0.01194967,0.03747558,-0.00078044,-0.00037913,0.00003125,0.0000350 6,-0.00004018,-0.00005542,0.00011068,-0.00004392,-0.00010721,-0.000179 71,0.00060013,0.00016674,0.00011453,-0.00006247,0.00003608,0.00067408, -0.00043153,0.00021737,0.00001663,0.00007047,0.00003353,-0.00065203,0. 00069310,-0.00046698,0.00001539,-0.00001669,-0.00017956,-0.00058037,0. 00006827,0.00055195,-0.01280644,-0.07897446,-0.07835453,0.00210113,0.0 0606398,0.00726212,0.01889993,0.10781724,0.00380748,-0.00023878,0.0002 7495,-0.00038853,0.00009748,0.00018141,0.00002946,-0.00003744,-0.00004 536,-0.00216025,-0.00332407,-0.00164783,0.00001078,-0.00007792,0.00029 127,-0.00048782,0.00384751,-0.00177269,-0.00010829,0.00007455,0.000263 45,0.01306572,0.00020460,-0.00616352,-0.00035063,-0.00016709,-0.000124 22,0.00032428,0.00053491,-0.00010417,-0.03402315,-0.08631723,-0.172341 37,-0.00821149,-0.00552293,-0.01982338,0.03268706,0.09841615,0.2011795 1,0.09913005,-0.01617100,-0.00199192,-0.01533869,0.00466119,0.01456929 ,-0.00347358,0.00377420,0.00158197,-0.05219552,-0.06724295,-0.03016085 ,-0.00222549,0.00010508,0.00211890,-0.02672637,0.06025744,-0.02263291, -0.00153460,0.00010368,0.00191629,0.06592194,-0.00943236,0.00409714,-0 .00709723,-0.00229694,0.00426555,-0.00165033,-0.00021728,0.00083218,-0 .11081608,-0.09197775,0.01335196,0.00927096,0.01347014,-0.00535275,0.0 1074252,-0.00678840,-0.00427697,0.13519869,-0.12676161,0.00175072,0.00 123977,0.01246933,-0.00283657,-0.00977041,0.00730861,-0.00530783,-0.00 359823,0.04529208,0.08516211,0.03758751,0.00293059,-0.00047393,-0.0030 0961,0.02658872,-0.08617209,0.03241253,0.00308509,0.00040178,-0.002243 51,-0.11336885,-0.00318301,0.00058383,0.00934135,0.00206691,-0.0057076 5,0.00160167,0.00022827,-0.00111090,0.06760807,-0.37870352,-0.03147142 ,-0.00615945,-0.03334271,0.01463174,-0.01497918,-0.03195599,-0.0076254 5,0.15100735,0.60819624,-0.04057804,0.00596741,-0.00949349,0.01152953, -0.00312914,-0.01074967,0.00091197,-0.00111405,-0.00003843,0.01444810, 0.02636650,0.01363911,0.00091059,-0.00001846,-0.00124293,0.00675166,-0 .02597316,0.01002579,0.00090710,0.00008417,-0.00076826,-0.02717796,0.0 0413031,-0.00105994,0.00339418,0.00118435,-0.00222080,0.00075849,0.000 06587,-0.00050227,0.01638097,0.02869951,-0.07582421,-0.00552167,0.0236 0115,0.00091268,-0.00404093,-0.02721787,-0.00123639,0.11883866,-0.0515 7854,0.38212076,-0.01858327,0.00211719,0.00842254,0.00052580,-0.000131 94,-0.00034762,-0.00021118,0.00027892,0.00051561,0.00163503,0.00729092 ,0.00453533,0.00009199,-0.00001431,-0.00014793,0.00247494,-0.00754725, 0.00270624,0.00020267,0.00002136,-0.00013177,-0.00942832,0.00018982,-0 .00012741,0.00086363,0.00014143,-0.00046053,0.00017840,-0.00001881,-0. 00011572,0.01235417,0.01099931,-0.00152698,0.00394543,0.00014687,-0.00 193355,-0.00265446,-0.00039151,0.00129503,-0.02754581,-0.00403689,-0.0 2363026,0.03463092,0.00234089,0.00045071,-0.00025990,-0.00006374,-0.00 000450,0.00021229,0.00060674,-0.00000558,-0.00060103,-0.00085799,-0.00 101665,-0.00062288,-0.00001820,0.00007367,-0.00002109,0.00001671,0.001 25465,-0.00040442,-0.00013853,-0.00005419,-0.00002554,0.00158549,-0.00 046662,-0.00002295,-0.00011531,-0.00004966,0.00009664,-0.00013102,-0.0 0003280,0.00011823,0.00277418,-0.03372799,0.02732898,-0.00083292,-0.00 298039,0.00039389,0.00058764,-0.00042233,-0.00002360,0.00819482,-0.080 51355,0.08123091,-0.01229906,0.11153257,0.01303350,-0.00135385,-0.0061 7175,-0.00033484,0.00019875,-0.00012253,0.00027869,-0.00056228,-0.0001 0830,-0.00084241,-0.00378805,-0.00178784,-0.00011508,-0.00006506,0.000 26342,-0.00185034,0.00351723,-0.00163792,0.00001713,0.00007530,0.00029 076,0.00381799,-0.00010842,0.00027515,-0.00039588,-0.00006287,0.000181 64,0.00003234,0.00003483,-0.00004483,-0.00355087,0.00783318,-0.0010770 3,-0.00122317,-0.00006470,0.00046248,0.00129215,-0.00009832,0.00060505 ,-0.02596797,0.08944966,-0.17160822,0.02347900,-0.10136335,0.20031034, -0.02620152,0.00252383,-0.00097829,-0.00067652,-0.00028652,0.00036474, -0.00065291,0.00063138,-0.00005287,0.00377531,0.00813065,0.00373702,0. 00028430,0.00001668,-0.00041983,0.00252749,-0.00832771,0.00301396,0.00 024643,0.00000376,-0.00028793,-0.00953301,0.00038440,-0.00027999,0.000 80874,0.00011207,-0.00046878,0.00015108,-0.00004607,-0.00008737,0.0082 5380,0.00241522,-0.00761165,-0.00252636,-0.00020377,0.00146465,0.00395 484,0.00021127,-0.00121394,-0.07166758,-0.06191835,-0.07387849,0.00152 177,-0.00164964,-0.00767145,0.08973423,0.00262893,0.00040068,-0.000174 66,0.00001422,0.00039485,0.00023310,0.00077307,-0.00003122,-0.00006841 ,-0.00076515,-0.00123716,-0.00063313,-0.00005802,0.00001759,0.00004973 ,0.00004067,0.00138745,-0.00033367,-0.00013432,-0.00006293,-0.00003217 ,0.00159208,-0.00049672,-0.00001388,-0.00018345,-0.00009306,0.00007226 ,-0.00014378,-0.00001622,0.00011612,-0.01720017,-0.03217491,-0.0231663 3,0.00039058,-0.00039364,-0.00039827,-0.00076528,-0.00298629,0.0001590 6,-0.04744606,-0.07531835,-0.06229952,0.00325413,0.00596285,0.00635829 ,0.05800277,0.10464742,0.00417535,-0.00052670,0.00116082,0.00073756,-0 .00004491,0.00051480,0.00015295,0.00020127,0.00003866,-0.00155962,-0.0 0254655,-0.00143984,-0.00014762,0.00001271,0.00014058,-0.00009725,0.00 308943,-0.00086553,-0.00025112,-0.00009429,-0.00004688,0.00391851,-0.0 0018553,-0.00022418,-0.00021823,0.00001664,0.00030035,-0.00017213,-0.0 0001201,0.00016996,-0.00671976,-0.01423978,0.00073665,0.00149562,0.000 26031,0.00050049,-0.00196486,-0.00023369,0.00046297,-0.07118724,-0.059 79119,-0.13195405,-0.01253095,-0.00603789,-0.01983075,0.08436882,0.080 13189,0.15033583||0.00004139,0.00001124,0.00000995,0.00000421,-0.00000 043,-0.00000142,-0.00000158,0.00000343,-0.00000005,-0.00002870,-0.0000 3751,-0.00001917,0.00000386,-0.00000191,-0.00000351,-0.00001222,0.0000 1356,0.00000326,0.00000197,0.00000084,-0.00000158,-0.00000362,-0.00000 152,0.00000172,0.00001139,0.00000192,-0.00001209,0.00000137,0.00000042 ,0.00000368,0.00000453,-0.00001917,-0.00000018,-0.00000822,-0.00000336 ,-0.00000092,-0.00000186,0.00000456,0.00000216,-0.00001002,0.00002880, 0.00001535,-0.00000477,0.00000097,-0.00000006,0.00000225,-0.00000184,0 .00000286|||@ DEPRESSION IS WAITING FOR YOUR SHIP TO COME IN, AND FINDING OUT IT'S THE TITANIC. 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 Tue Jan 31 15:26:39 2017.