Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6948. 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 30-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lh2313\Desktop\dielsalder_ts_lh2313.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- dielsalder_ts_lh2313 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.58437 -0.70818 -0.22661 H -2.17207 -1.23239 -0.99723 C -1.58504 0.68932 -0.22662 H -2.1733 1.21295 -0.99721 C -0.71269 -1.42332 0.57232 H -0.41848 -1.05628 1.56751 H -0.6007 -2.50721 0.43022 C -0.71405 1.40525 0.57231 H -0.60305 2.48925 0.43025 H -0.41952 1.03847 1.56751 C 1.11245 -0.68175 -0.20429 H 1.65743 -1.23142 0.57759 H 0.95748 -1.23183 -1.14375 C 1.11176 0.70115 -0.20432 H 0.95618 1.25104 -1.14379 H 1.65626 1.25143 0.57747 Add virtual bond connecting atoms C11 and C5 Dist= 4.00D+00. Add virtual bond connecting atoms C14 and C8 Dist= 3.98D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3975 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1018 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.3818 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1008 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0989 calculate D2E/DX2 analytically ! ! R8 R(5,11) 2.1176 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0989 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.1008 calculate D2E/DX2 analytically ! ! R11 R(8,14) 2.1053 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1002 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0996 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3829 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0996 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3916 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6436 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 121.1869 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.3918 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 121.1844 calculate D2E/DX2 analytically ! ! A6 A(4,3,8) 119.6465 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 121.2476 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 119.9991 calculate D2E/DX2 analytically ! ! A9 A(1,5,11) 98.651 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 114.7437 calculate D2E/DX2 analytically ! ! A11 A(6,5,11) 89.108 calculate D2E/DX2 analytically ! ! A12 A(7,5,11) 102.1315 calculate D2E/DX2 analytically ! ! A13 A(3,8,9) 120.0002 calculate D2E/DX2 analytically ! ! A14 A(3,8,10) 121.2469 calculate D2E/DX2 analytically ! ! A15 A(3,8,14) 99.2114 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 114.7428 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 101.2226 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 89.429 calculate D2E/DX2 analytically ! ! A19 A(5,11,12) 89.5043 calculate D2E/DX2 analytically ! ! A20 A(5,11,13) 90.9555 calculate D2E/DX2 analytically ! ! A21 A(5,11,14) 110.4739 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 115.2792 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 119.9909 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.0099 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 109.5636 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 91.4448 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 89.9887 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.01 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 119.9932 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 115.277 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0037 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) -169.86 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 169.8635 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,8) -0.0003 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -155.6513 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 0.6419 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,11) 110.1109 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) 34.6139 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,7) -169.0929 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,11) -59.6239 calculate D2E/DX2 analytically ! ! D11 D(1,3,8,9) 169.0932 calculate D2E/DX2 analytically ! ! D12 D(1,3,8,10) -34.6152 calculate D2E/DX2 analytically ! ! D13 D(1,3,8,14) 60.3519 calculate D2E/DX2 analytically ! ! D14 D(4,3,8,9) -0.6454 calculate D2E/DX2 analytically ! ! D15 D(4,3,8,10) 155.6462 calculate D2E/DX2 analytically ! ! D16 D(4,3,8,14) -109.3866 calculate D2E/DX2 analytically ! ! D17 D(1,5,11,12) 174.01 calculate D2E/DX2 analytically ! ! D18 D(1,5,11,13) -70.7151 calculate D2E/DX2 analytically ! ! D19 D(1,5,11,14) 51.9804 calculate D2E/DX2 analytically ! ! D20 D(6,5,11,12) 52.5165 calculate D2E/DX2 analytically ! ! D21 D(6,5,11,13) 167.7914 calculate D2E/DX2 analytically ! ! D22 D(6,5,11,14) -69.5131 calculate D2E/DX2 analytically ! ! D23 D(7,5,11,12) -62.6232 calculate D2E/DX2 analytically ! ! D24 D(7,5,11,13) 52.6517 calculate D2E/DX2 analytically ! ! D25 D(7,5,11,14) 175.3473 calculate D2E/DX2 analytically ! ! D26 D(3,8,14,11) -52.0982 calculate D2E/DX2 analytically ! ! D27 D(3,8,14,15) 70.5803 calculate D2E/DX2 analytically ! ! D28 D(3,8,14,16) -174.1344 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) -175.3684 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) -52.6898 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) 62.5955 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) 69.4969 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) -167.8245 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) -52.5392 calculate D2E/DX2 analytically ! ! D35 D(5,11,14,8) 0.0019 calculate D2E/DX2 analytically ! ! D36 D(5,11,14,15) -103.6579 calculate D2E/DX2 analytically ! ! D37 D(5,11,14,16) 101.824 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) -101.8171 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 154.5231 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.005 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) 103.6646 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0048 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -154.5133 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.584365 -0.708178 -0.226609 2 1 0 -2.172070 -1.232387 -0.997235 3 6 0 -1.585040 0.689315 -0.226618 4 1 0 -2.173300 1.212949 -0.997211 5 6 0 -0.712688 -1.423323 0.572318 6 1 0 -0.418479 -1.056282 1.567505 7 1 0 -0.600696 -2.507213 0.430221 8 6 0 -0.714045 1.405249 0.572314 9 1 0 -0.603054 2.489248 0.430254 10 1 0 -0.419521 1.038465 1.567510 11 6 0 1.112446 -0.681749 -0.204288 12 1 0 1.657433 -1.231421 0.577588 13 1 0 0.957478 -1.231826 -1.143751 14 6 0 1.111765 0.701151 -0.204317 15 1 0 0.956176 1.251038 -1.143792 16 1 0 1.656264 1.251431 0.577467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101842 0.000000 3 C 1.397493 2.152067 0.000000 4 H 2.152069 2.445337 1.101842 0.000000 5 C 1.381860 2.151685 2.421267 3.398049 0.000000 6 H 2.167790 3.111910 2.761676 3.847931 1.100761 7 H 2.153034 2.476293 3.408543 4.283719 1.098887 8 C 2.421221 3.398006 1.381841 2.151699 2.828572 9 H 3.408515 4.283702 2.153029 2.476341 3.916683 10 H 2.761610 3.847871 2.167772 3.111909 2.671470 11 C 2.697033 3.423451 3.026011 3.874885 2.117584 12 H 3.380794 4.140672 3.853518 4.809309 2.377882 13 H 2.752512 3.132977 3.316069 3.974943 2.402294 14 C 3.042338 3.892411 2.696922 3.417933 2.906059 15 H 3.336780 3.996849 2.759441 3.133138 3.589198 16 H 3.871470 4.827544 3.386528 4.140851 3.572991 6 7 8 9 10 6 H 0.000000 7 H 1.852517 0.000000 8 C 2.671499 3.916682 0.000000 9 H 3.728028 4.996461 1.098887 0.000000 10 H 2.094748 3.728014 1.100769 1.852514 0.000000 11 C 2.371341 2.582591 2.880059 3.660710 2.906085 12 H 2.306517 2.597789 3.546261 4.356017 3.232038 13 H 3.045486 2.555759 3.562728 4.331182 3.794902 14 C 2.927383 3.691715 2.105348 2.557454 2.366007 15 H 3.816351 4.361859 2.399674 2.538105 3.047767 16 H 3.257341 4.386679 2.375300 2.580383 2.309637 11 12 13 14 15 11 C 0.000000 12 H 1.100218 0.000000 13 H 1.099632 1.858209 0.000000 14 C 1.382900 2.154986 2.154702 0.000000 15 H 2.154705 3.101211 2.482864 1.099634 0.000000 16 H 2.155009 2.482852 3.101202 1.100216 1.858186 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.311211 -0.579929 -0.289592 2 1 0 -1.943435 -1.043315 -1.063945 3 6 0 -1.175605 0.810968 -0.287114 4 1 0 -1.706201 1.390483 -1.059569 5 6 0 -0.517368 -1.377717 0.512207 6 1 0 -0.193670 -1.042422 1.509439 7 1 0 -0.510908 -2.467176 0.368715 8 6 0 -0.242889 1.437501 0.517238 9 1 0 -0.026022 2.505693 0.377641 10 1 0 0.009564 1.042441 1.513172 11 6 0 1.375182 -0.816656 -0.254362 12 1 0 1.860115 -1.417879 0.529123 13 1 0 1.171936 -1.347768 -1.195532 14 6 0 1.509358 0.559717 -0.251930 15 1 0 1.412757 1.123386 -1.191154 16 1 0 2.101069 1.053250 0.533422 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3717016 3.8875408 2.4681635 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3221614044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111687007263 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.70D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.52D-03 Max=3.40D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.02D-04 Max=7.19D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.45D-04 Max=1.26D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.41D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.08D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.46D-07 Max=6.83D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.07D-07 Max=1.01D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=1.82D-08 Max=1.39D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=1.08D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36612 -1.17002 -1.10617 -0.89154 -0.80925 Alpha occ. eigenvalues -- -0.68414 -0.61861 -0.58426 -0.53094 -0.51031 Alpha occ. eigenvalues -- -0.49739 -0.46964 -0.45578 -0.43865 -0.42461 Alpha occ. eigenvalues -- -0.32523 -0.32367 Alpha virt. eigenvalues -- 0.02363 0.03402 0.10721 0.15318 0.15509 Alpha virt. eigenvalues -- 0.16097 0.16359 0.16857 0.16965 0.18786 Alpha virt. eigenvalues -- 0.18942 0.19142 0.20516 0.20539 0.20728 Alpha virt. eigenvalues -- 0.21916 0.22255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.164492 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878592 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.167108 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878476 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169077 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890264 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897480 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.166960 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897771 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890467 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212303 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895554 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 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 0.892159 0.000000 0.000000 0.000000 14 C 0.000000 4.211733 0.000000 0.000000 15 H 0.000000 0.000000 0.892142 0.000000 16 H 0.000000 0.000000 0.000000 0.895421 Mulliken charges: 1 1 C -0.164492 2 H 0.121408 3 C -0.167108 4 H 0.121524 5 C -0.169077 6 H 0.109736 7 H 0.102520 8 C -0.166960 9 H 0.102229 10 H 0.109533 11 C -0.212303 12 H 0.104446 13 H 0.107841 14 C -0.211733 15 H 0.107858 16 H 0.104579 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043084 3 C -0.045583 5 C 0.043178 8 C 0.044802 11 C -0.000016 14 C 0.000704 APT charges: 1 1 C -0.164492 2 H 0.121408 3 C -0.167108 4 H 0.121524 5 C -0.169077 6 H 0.109736 7 H 0.102520 8 C -0.166960 9 H 0.102229 10 H 0.109533 11 C -0.212303 12 H 0.104446 13 H 0.107841 14 C -0.211733 15 H 0.107858 16 H 0.104579 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.043084 3 C -0.045583 5 C 0.043178 8 C 0.044802 11 C -0.000016 14 C 0.000704 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5450 Y= -0.0496 Z= 0.1340 Tot= 0.5635 N-N= 1.423221614044D+02 E-N=-2.406024765806D+02 KE=-2.140581174958D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.337 0.919 63.047 6.960 -0.722 28.488 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 -0.001206408 0.001780701 -0.000551323 2 1 -0.000049731 -0.000002148 0.000029473 3 6 -0.001778238 -0.001965909 -0.000826422 4 1 -0.000062756 0.000001003 0.000077862 5 6 0.001449901 0.000483772 -0.000112582 6 1 -0.000143132 -0.000081975 0.000103070 7 1 0.000141897 0.000063569 -0.000063642 8 6 0.002120262 0.000492338 -0.000085507 9 1 -0.000408306 0.000248064 0.000201398 10 1 -0.000326251 0.000057416 0.000284632 11 6 -0.000180827 -0.002906059 0.000640825 12 1 0.000728941 0.000085245 -0.000210185 13 1 0.000183035 0.000055852 -0.000095879 14 6 -0.001555909 0.001773687 0.000987326 15 1 0.000262045 -0.000034878 -0.000195114 16 1 0.000825476 -0.000050677 -0.000183931 ------------------------------------------------------------------- Cartesian Forces: Max 0.002906059 RMS 0.000879842 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001888186 RMS 0.000441704 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09863 0.00176 0.01122 0.01164 0.01196 Eigenvalues --- 0.01771 0.02034 0.02462 0.02994 0.03124 Eigenvalues --- 0.03342 0.03490 0.03670 0.04552 0.04713 Eigenvalues --- 0.04861 0.05275 0.05373 0.05579 0.06569 Eigenvalues --- 0.06731 0.06764 0.08152 0.10230 0.11569 Eigenvalues --- 0.11667 0.13654 0.15926 0.34587 0.34614 Eigenvalues --- 0.34664 0.34689 0.35457 0.36052 0.36506 Eigenvalues --- 0.36925 0.37155 0.37448 0.46808 0.60913 Eigenvalues --- 0.61256 0.72688 Eigenvectors required to have negative eigenvalues: R11 R8 D43 D39 R14 1 -0.58118 -0.57454 0.17489 -0.17476 0.15826 D12 D8 D15 D5 R2 1 -0.15234 0.15164 -0.14032 0.13915 -0.13567 RFO step: Lambda0=3.137484464D-05 Lambda=-9.45064676D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00770469 RMS(Int)= 0.00002174 Iteration 2 RMS(Cart)= 0.00002438 RMS(Int)= 0.00001144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08218 0.00001 0.00000 0.00000 0.00000 2.08218 R2 2.64088 -0.00137 0.00000 -0.00003 -0.00003 2.64085 R3 2.61134 0.00141 0.00000 0.00000 0.00001 2.61135 R4 2.08218 -0.00002 0.00000 0.00001 0.00001 2.08219 R5 2.61130 0.00180 0.00000 -0.00001 -0.00002 2.61128 R6 2.08014 0.00003 0.00000 0.00001 0.00001 2.08015 R7 2.07660 -0.00004 0.00000 0.00000 0.00000 2.07660 R8 4.00165 -0.00048 0.00000 0.00287 0.00287 4.00452 R9 2.07660 0.00018 0.00000 -0.00002 -0.00002 2.07657 R10 2.08015 0.00015 0.00000 -0.00002 -0.00002 2.08013 R11 3.97853 0.00012 0.00000 0.02651 0.02651 4.00504 R12 2.07911 0.00017 0.00000 0.00001 0.00001 2.07912 R13 2.07800 0.00003 0.00000 0.00001 0.00001 2.07802 R14 2.61330 0.00189 0.00000 0.00000 0.00000 2.61330 R15 2.07801 0.00011 0.00000 -0.00001 -0.00001 2.07799 R16 2.07911 0.00025 0.00000 -0.00002 -0.00002 2.07909 A1 2.06632 0.00006 0.00000 0.00002 0.00001 2.06633 A2 2.08817 0.00005 0.00000 0.00003 0.00002 2.08820 A3 2.11511 -0.00012 0.00000 -0.00005 -0.00003 2.11508 A4 2.06633 0.00013 0.00000 0.00000 0.00000 2.06633 A5 2.11507 -0.00033 0.00000 0.00003 0.00002 2.11509 A6 2.08822 0.00019 0.00000 -0.00003 -0.00003 2.08820 A7 2.11617 -0.00006 0.00000 -0.00002 -0.00001 2.11616 A8 2.09438 -0.00013 0.00000 -0.00002 0.00000 2.09438 A9 1.72178 0.00110 0.00000 0.01176 0.01177 1.73356 A10 2.00266 0.00005 0.00000 0.00001 -0.00002 2.00263 A11 1.55523 -0.00021 0.00000 -0.00400 -0.00401 1.55121 A12 1.78253 -0.00061 0.00000 -0.00848 -0.00848 1.77405 A13 2.09440 -0.00020 0.00000 0.00005 0.00004 2.09444 A14 2.11616 -0.00010 0.00000 0.00005 0.00004 2.11620 A15 1.73157 0.00055 0.00000 0.00196 0.00193 1.73350 A16 2.00264 0.00003 0.00000 0.00005 0.00007 2.00270 A17 1.76667 0.00028 0.00000 0.00692 0.00692 1.77359 A18 1.56083 -0.00018 0.00000 -0.00954 -0.00953 1.55130 A19 1.56214 0.00086 0.00000 0.01148 0.01149 1.57364 A20 1.58747 0.00036 0.00000 -0.00157 -0.00159 1.58588 A21 1.92813 -0.00094 0.00000 -0.00904 -0.00904 1.91909 A22 2.01200 -0.00001 0.00000 -0.00001 -0.00001 2.01199 A23 2.09424 -0.00010 0.00000 -0.00001 0.00001 2.09425 A24 2.09457 0.00002 0.00000 -0.00005 -0.00007 2.09449 A25 1.91225 0.00028 0.00000 0.00638 0.00638 1.91862 A26 1.59601 -0.00006 0.00000 -0.01003 -0.01002 1.58599 A27 1.57060 0.00035 0.00000 0.00298 0.00296 1.57356 A28 2.09457 -0.00008 0.00000 0.00003 0.00005 2.09462 A29 2.09428 -0.00020 0.00000 0.00003 0.00001 2.09429 A30 2.01196 0.00005 0.00000 0.00006 0.00006 2.01202 D1 0.00007 -0.00010 0.00000 -0.00019 -0.00019 -0.00012 D2 -2.96462 -0.00006 0.00000 -0.00021 -0.00020 -2.96482 D3 2.96468 -0.00014 0.00000 -0.00020 -0.00019 2.96449 D4 0.00000 -0.00010 0.00000 -0.00021 -0.00020 -0.00021 D5 -2.71663 0.00024 0.00000 0.00005 0.00006 -2.71657 D6 0.01120 -0.00013 0.00000 -0.00005 -0.00005 0.01115 D7 1.92180 -0.00018 0.00000 -0.00249 -0.00248 1.91932 D8 0.60413 0.00029 0.00000 0.00005 0.00006 0.60419 D9 -2.95123 -0.00009 0.00000 -0.00005 -0.00005 -2.95128 D10 -1.04063 -0.00013 0.00000 -0.00249 -0.00248 -1.04311 D11 2.95123 0.00028 0.00000 -0.00022 -0.00022 2.95101 D12 -0.60415 -0.00047 0.00000 0.00020 0.00021 -0.60394 D13 1.05334 -0.00036 0.00000 -0.00992 -0.00992 1.04342 D14 -0.01126 0.00033 0.00000 -0.00023 -0.00023 -0.01150 D15 2.71654 -0.00042 0.00000 0.00019 0.00019 2.71673 D16 -1.90916 -0.00031 0.00000 -0.00993 -0.00993 -1.91909 D17 3.03705 -0.00001 0.00000 0.00050 0.00050 3.03755 D18 -1.23421 -0.00001 0.00000 0.00066 0.00066 -1.23355 D19 0.90723 -0.00007 0.00000 -0.00246 -0.00243 0.90480 D20 0.91659 0.00000 0.00000 0.00032 0.00032 0.91690 D21 2.92851 0.00000 0.00000 0.00047 0.00048 2.92899 D22 -1.21323 -0.00006 0.00000 -0.00264 -0.00261 -1.21584 D23 -1.09298 0.00005 0.00000 0.00194 0.00191 -1.09107 D24 0.91895 0.00005 0.00000 0.00210 0.00208 0.92102 D25 3.06039 -0.00001 0.00000 -0.00102 -0.00102 3.05937 D26 -0.90929 0.00006 0.00000 0.00432 0.00434 -0.90495 D27 1.23186 0.00001 0.00000 0.00160 0.00161 1.23347 D28 -3.03922 0.00007 0.00000 0.00163 0.00163 -3.03759 D29 -3.06076 -0.00001 0.00000 0.00135 0.00135 -3.05940 D30 -0.91961 -0.00006 0.00000 -0.00136 -0.00138 -0.92099 D31 1.09250 0.00000 0.00000 -0.00134 -0.00136 1.09114 D32 1.21295 -0.00003 0.00000 0.00278 0.00280 1.21575 D33 -2.92909 -0.00008 0.00000 0.00007 0.00007 -2.92902 D34 -0.91698 -0.00002 0.00000 0.00009 0.00009 -0.91689 D35 0.00003 0.00006 0.00000 0.00001 0.00002 0.00005 D36 -1.80917 -0.00001 0.00000 0.00829 0.00830 -1.80087 D37 1.77716 0.00058 0.00000 0.00798 0.00799 1.78515 D38 -1.77704 -0.00035 0.00000 -0.00840 -0.00840 -1.78544 D39 2.69694 -0.00042 0.00000 -0.00012 -0.00012 2.69682 D40 0.00009 0.00018 0.00000 -0.00043 -0.00043 -0.00034 D41 1.80929 -0.00012 0.00000 -0.00821 -0.00820 1.80109 D42 0.00008 -0.00019 0.00000 0.00008 0.00008 0.00017 D43 -2.69677 0.00040 0.00000 -0.00023 -0.00023 -2.69699 Item Value Threshold Converged? Maximum Force 0.001888 0.000450 NO RMS Force 0.000442 0.000300 NO Maximum Displacement 0.026628 0.001800 NO RMS Displacement 0.007707 0.001200 NO Predicted change in Energy=-3.163982D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.588675 -0.705162 -0.226865 2 1 0 -2.177654 -1.230314 -0.995874 3 6 0 -1.593327 0.692307 -0.225515 4 1 0 -2.185704 1.215009 -0.993588 5 6 0 -0.712068 -1.418549 0.568240 6 1 0 -0.415379 -1.051611 1.562735 7 1 0 -0.597512 -2.501987 0.424744 8 6 0 -0.721680 1.409975 0.571128 9 1 0 -0.614098 2.494376 0.429620 10 1 0 -0.422546 1.043045 1.564881 11 6 0 1.122101 -0.688706 -0.202311 12 1 0 1.671524 -1.237619 0.576996 13 1 0 0.965273 -1.238274 -1.141771 14 6 0 1.117653 0.694188 -0.201056 15 1 0 0.957144 1.244552 -1.139414 16 1 0 1.663252 1.245236 0.579406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101842 0.000000 3 C 1.397477 2.152060 0.000000 4 H 2.152060 2.445337 1.101846 0.000000 5 C 1.381866 2.151704 2.421235 3.398020 0.000000 6 H 2.167791 3.111917 2.761639 3.847909 1.100767 7 H 2.153039 2.476319 3.408519 4.283699 1.098887 8 C 2.421214 3.398011 1.381830 2.151677 2.828541 9 H 3.408492 4.283697 2.153032 2.476338 3.916605 10 H 2.761600 3.847861 2.167778 3.111922 2.671434 11 C 2.710936 3.436781 3.046520 3.897669 2.119102 12 H 3.399793 4.158142 3.876582 4.833252 2.390465 13 H 2.764762 3.146322 3.333633 3.996150 2.402106 14 C 3.046810 3.898011 2.711091 3.436791 2.898854 15 H 3.333965 3.996564 2.764976 3.146368 3.576934 16 H 3.876745 4.833468 3.399844 4.158087 3.569036 6 7 8 9 10 6 H 0.000000 7 H 1.852508 0.000000 8 C 2.671425 3.916668 0.000000 9 H 3.727930 4.996393 1.098875 0.000000 10 H 2.094669 3.727972 1.100756 1.852531 0.000000 11 C 2.368740 2.576481 2.898653 3.680453 2.916823 12 H 2.315479 2.601986 3.568922 4.378764 3.249995 13 H 3.042269 2.548184 3.576738 4.346995 3.802160 14 C 2.917012 3.680890 2.119378 2.576314 2.369060 15 H 3.802341 4.347425 2.402450 2.548084 3.042591 16 H 3.250100 4.379116 2.390629 2.601752 2.315727 11 12 13 14 15 11 C 0.000000 12 H 1.100223 0.000000 13 H 1.099639 1.858212 0.000000 14 C 1.382901 2.154997 2.154663 0.000000 15 H 2.154729 3.101221 2.482840 1.099627 0.000000 16 H 2.155007 2.482870 3.101201 1.100206 1.858207 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255361 -0.697977 -0.286748 2 1 0 -1.843544 -1.221528 -1.057456 3 6 0 -1.254449 0.699500 -0.286754 4 1 0 -1.841857 1.223809 -1.057544 5 6 0 -0.384589 -1.414075 0.512322 6 1 0 -0.090167 -1.047353 1.507570 7 1 0 -0.273816 -2.498099 0.370295 8 6 0 -0.382938 1.414466 0.512462 9 1 0 -0.270506 2.498293 0.370320 10 1 0 -0.088993 1.047316 1.507681 11 6 0 1.455347 -0.692291 -0.252045 12 1 0 1.999655 -1.242629 0.529841 13 1 0 1.299851 -1.242145 -1.191560 14 6 0 1.456407 0.690610 -0.252133 15 1 0 1.301608 1.240695 -1.191613 16 1 0 2.001270 1.240240 0.529841 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761301 3.8588488 2.4544128 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2014506676 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\lh2313\Desktop\dielsalder_ts_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998916 0.001389 -0.000184 -0.046532 Ang= 5.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654684664 A.U. after 13 cycles NFock= 12 Conv=0.20D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009455 -0.000010603 0.000002591 2 1 0.000000463 -0.000000516 -0.000000192 3 6 -0.000031874 -0.000000858 -0.000003714 4 1 -0.000001098 -0.000000525 0.000001321 5 6 -0.000022060 0.000010631 -0.000004087 6 1 -0.000000970 0.000000192 0.000000746 7 1 0.000001486 0.000000341 -0.000001655 8 6 0.000028332 0.000009675 -0.000021174 9 1 -0.000014563 0.000010566 0.000008957 10 1 0.000003479 -0.000000777 -0.000000165 11 6 0.000040178 -0.000015802 -0.000008768 12 1 0.000010324 0.000002771 -0.000003231 13 1 0.000000060 -0.000003031 -0.000000191 14 6 -0.000016653 -0.000002859 0.000031057 15 1 -0.000005278 -0.000000364 0.000000455 16 1 0.000017630 0.000001159 -0.000001949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040178 RMS 0.000012329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027220 RMS 0.000008052 Search for a saddle point. Step number 2 out of a maximum of 99 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 --- -0.09866 0.00177 0.01121 0.01178 0.01197 Eigenvalues --- 0.01771 0.02034 0.02463 0.02987 0.03124 Eigenvalues --- 0.03343 0.03486 0.03631 0.04552 0.04713 Eigenvalues --- 0.04861 0.05275 0.05372 0.05575 0.06553 Eigenvalues --- 0.06729 0.06764 0.08143 0.10205 0.11568 Eigenvalues --- 0.11666 0.13608 0.15924 0.34587 0.34613 Eigenvalues --- 0.34664 0.34689 0.35457 0.36052 0.36506 Eigenvalues --- 0.36925 0.37155 0.37448 0.46795 0.60912 Eigenvalues --- 0.61251 0.72680 Eigenvectors required to have negative eigenvalues: R11 R8 D39 D43 R14 1 -0.58109 -0.57538 -0.17469 0.17454 0.15802 D12 D8 D15 D5 R2 1 -0.15204 0.15134 -0.14023 0.13891 -0.13560 RFO step: Lambda0=8.433565721D-10 Lambda=-8.05194423D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018397 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R2 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R3 2.61135 0.00000 0.00000 -0.00001 -0.00001 2.61133 R4 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R5 2.61128 0.00002 0.00000 0.00006 0.00006 2.61134 R6 2.08015 0.00000 0.00000 0.00000 0.00000 2.08014 R7 2.07660 0.00000 0.00000 0.00000 0.00000 2.07659 R8 4.00452 0.00003 0.00000 0.00035 0.00035 4.00487 R9 2.07657 0.00001 0.00000 0.00002 0.00002 2.07659 R10 2.08013 0.00000 0.00000 0.00002 0.00002 2.08015 R11 4.00504 0.00001 0.00000 -0.00023 -0.00023 4.00481 R12 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R13 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 R14 2.61330 0.00001 0.00000 0.00002 0.00002 2.61333 R15 2.07799 0.00000 0.00000 0.00002 0.00002 2.07801 R16 2.07909 0.00001 0.00000 0.00002 0.00002 2.07911 A1 2.06633 0.00000 0.00000 0.00001 0.00001 2.06635 A2 2.08820 0.00000 0.00000 0.00001 0.00001 2.08820 A3 2.11508 0.00000 0.00000 -0.00001 -0.00001 2.11507 A4 2.06633 0.00000 0.00000 0.00002 0.00002 2.06635 A5 2.11509 -0.00001 0.00000 -0.00002 -0.00002 2.11507 A6 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A7 2.11616 0.00000 0.00000 0.00000 0.00000 2.11615 A8 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A9 1.73356 0.00003 0.00000 0.00022 0.00022 1.73378 A10 2.00263 0.00000 0.00000 0.00001 0.00001 2.00265 A11 1.55121 -0.00001 0.00000 -0.00015 -0.00015 1.55106 A12 1.77405 -0.00001 0.00000 -0.00013 -0.00013 1.77392 A13 2.09444 -0.00001 0.00000 -0.00006 -0.00006 2.09438 A14 2.11620 0.00000 0.00000 -0.00005 -0.00005 2.11615 A15 1.73350 0.00002 0.00000 0.00029 0.00029 1.73379 A16 2.00270 0.00000 0.00000 -0.00006 -0.00006 2.00265 A17 1.77359 0.00001 0.00000 0.00034 0.00034 1.77392 A18 1.55130 -0.00002 0.00000 -0.00021 -0.00021 1.55108 A19 1.57364 0.00002 0.00000 0.00023 0.00023 1.57386 A20 1.58588 0.00000 0.00000 -0.00012 -0.00012 1.58577 A21 1.91909 -0.00002 0.00000 -0.00025 -0.00025 1.91884 A22 2.01199 0.00000 0.00000 0.00001 0.00001 2.01200 A23 2.09425 0.00000 0.00000 0.00000 0.00000 2.09424 A24 2.09449 0.00000 0.00000 0.00006 0.00006 2.09455 A25 1.91862 0.00001 0.00000 0.00022 0.00022 1.91884 A26 1.58599 -0.00001 0.00000 -0.00021 -0.00021 1.58578 A27 1.57356 0.00000 0.00000 0.00032 0.00032 1.57388 A28 2.09462 0.00000 0.00000 -0.00007 -0.00007 2.09455 A29 2.09429 0.00000 0.00000 -0.00005 -0.00005 2.09423 A30 2.01202 0.00000 0.00000 -0.00003 -0.00003 2.01199 D1 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D2 -2.96482 0.00000 0.00000 0.00015 0.00015 -2.96466 D3 2.96449 0.00000 0.00000 0.00018 0.00018 2.96467 D4 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D5 -2.71657 0.00000 0.00000 0.00004 0.00004 -2.71653 D6 0.01115 0.00000 0.00000 0.00009 0.00009 0.01124 D7 1.91932 0.00000 0.00000 0.00009 0.00009 1.91940 D8 0.60419 0.00001 0.00000 -0.00002 -0.00002 0.60417 D9 -2.95128 0.00000 0.00000 0.00003 0.00003 -2.95125 D10 -1.04311 0.00000 0.00000 0.00003 0.00003 -1.04308 D11 2.95101 0.00001 0.00000 0.00025 0.00025 2.95126 D12 -0.60394 0.00000 0.00000 -0.00024 -0.00024 -0.60419 D13 1.04342 -0.00001 0.00000 -0.00033 -0.00033 1.04310 D14 -0.01150 0.00001 0.00000 0.00028 0.00028 -0.01122 D15 2.71673 0.00000 0.00000 -0.00022 -0.00022 2.71651 D16 -1.91909 -0.00001 0.00000 -0.00030 -0.00030 -1.91939 D17 3.03755 0.00000 0.00000 -0.00002 -0.00002 3.03753 D18 -1.23355 0.00000 0.00000 -0.00001 -0.00001 -1.23356 D19 0.90480 0.00000 0.00000 -0.00006 -0.00006 0.90474 D20 0.91690 0.00000 0.00000 -0.00001 -0.00001 0.91690 D21 2.92899 0.00000 0.00000 0.00000 0.00000 2.92900 D22 -1.21584 0.00000 0.00000 -0.00004 -0.00004 -1.21589 D23 -1.09107 0.00000 0.00000 0.00002 0.00002 -1.09105 D24 0.92102 0.00000 0.00000 0.00003 0.00003 0.92105 D25 3.05937 0.00000 0.00000 -0.00002 -0.00001 3.05936 D26 -0.90495 0.00000 0.00000 0.00019 0.00019 -0.90475 D27 1.23347 0.00000 0.00000 0.00009 0.00009 1.23355 D28 -3.03759 0.00000 0.00000 0.00006 0.00006 -3.03753 D29 -3.05940 0.00000 0.00000 0.00004 0.00004 -3.05936 D30 -0.92099 0.00000 0.00000 -0.00007 -0.00007 -0.92105 D31 1.09114 0.00000 0.00000 -0.00009 -0.00009 1.09105 D32 1.21575 0.00000 0.00000 0.00012 0.00012 1.21588 D33 -2.92902 0.00000 0.00000 0.00002 0.00002 -2.92900 D34 -0.91689 0.00000 0.00000 -0.00001 -0.00001 -0.91690 D35 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00000 D36 -1.80087 0.00001 0.00000 0.00010 0.00010 -1.80077 D37 1.78515 0.00001 0.00000 0.00048 0.00048 1.78563 D38 -1.78544 -0.00001 0.00000 -0.00016 -0.00016 -1.78560 D39 2.69682 0.00000 0.00000 -0.00001 -0.00001 2.69680 D40 -0.00034 0.00001 0.00000 0.00036 0.00036 0.00002 D41 1.80109 -0.00001 0.00000 -0.00033 -0.00033 1.80076 D42 0.00017 0.00000 0.00000 -0.00018 -0.00018 -0.00002 D43 -2.69699 0.00001 0.00000 0.00019 0.00019 -2.69680 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000698 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-3.983810D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3819 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3818 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1008 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0989 -DE/DX = 0.0 ! ! R8 R(5,11) 2.1191 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0989 -DE/DX = 0.0 ! ! R10 R(8,10) 1.1008 -DE/DX = 0.0 ! ! R11 R(8,14) 2.1194 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1002 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0996 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3829 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0996 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3922 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6448 -DE/DX = 0.0 ! ! A3 A(3,1,5) 121.1849 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.392 -DE/DX = 0.0 ! ! A5 A(1,3,8) 121.1857 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.645 -DE/DX = 0.0 ! ! A7 A(1,5,6) 121.2468 -DE/DX = 0.0 ! ! A8 A(1,5,7) 119.9991 -DE/DX = 0.0 ! ! A9 A(1,5,11) 99.3255 -DE/DX = 0.0 ! ! A10 A(6,5,7) 114.7424 -DE/DX = 0.0 ! ! A11 A(6,5,11) 88.878 -DE/DX = 0.0 ! ! A12 A(7,5,11) 101.6455 -DE/DX = 0.0 ! ! A13 A(3,8,9) 120.0023 -DE/DX = 0.0 ! ! A14 A(3,8,10) 121.2494 -DE/DX = 0.0 ! ! A15 A(3,8,14) 99.3223 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.7465 -DE/DX = 0.0 ! ! A17 A(9,8,14) 101.619 -DE/DX = 0.0 ! ! A18 A(10,8,14) 88.8827 -DE/DX = 0.0 ! ! A19 A(5,11,12) 90.1626 -DE/DX = 0.0 ! ! A20 A(5,11,13) 90.8644 -DE/DX = 0.0 ! ! A21 A(5,11,14) 109.9558 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.2785 -DE/DX = 0.0 ! ! A23 A(12,11,14) 119.9915 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.0056 -DE/DX = 0.0 ! ! A25 A(8,14,11) 109.9289 -DE/DX = 0.0 ! ! A26 A(8,14,15) 90.8706 -DE/DX = 0.0 ! ! A27 A(8,14,16) 90.1584 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.0128 -DE/DX = 0.0 ! ! A29 A(11,14,16) 119.9937 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.2803 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0071 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) -169.8714 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 169.8525 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) -0.0118 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -155.6481 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 0.6388 -DE/DX = 0.0 ! ! D7 D(2,1,5,11) 109.9688 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 34.6173 -DE/DX = 0.0 ! ! D9 D(3,1,5,7) -169.0958 -DE/DX = 0.0 ! ! D10 D(3,1,5,11) -59.7657 -DE/DX = 0.0 ! ! D11 D(1,3,8,9) 169.0806 -DE/DX = 0.0 ! ! D12 D(1,3,8,10) -34.6034 -DE/DX = 0.0 ! ! D13 D(1,3,8,14) 59.7838 -DE/DX = 0.0 ! ! D14 D(4,3,8,9) -0.6587 -DE/DX = 0.0 ! ! D15 D(4,3,8,10) 155.6573 -DE/DX = 0.0 ! ! D16 D(4,3,8,14) -109.9555 -DE/DX = 0.0 ! ! D17 D(1,5,11,12) 174.0385 -DE/DX = 0.0 ! ! D18 D(1,5,11,13) -70.6771 -DE/DX = 0.0 ! ! D19 D(1,5,11,14) 51.8413 -DE/DX = 0.0 ! ! D20 D(6,5,11,12) 52.5346 -DE/DX = 0.0 ! ! D21 D(6,5,11,13) 167.819 -DE/DX = 0.0 ! ! D22 D(6,5,11,14) -69.6627 -DE/DX = 0.0 ! ! D23 D(7,5,11,12) -62.5137 -DE/DX = 0.0 ! ! D24 D(7,5,11,13) 52.7707 -DE/DX = 0.0 ! ! D25 D(7,5,11,14) 175.289 -DE/DX = 0.0 ! ! D26 D(3,8,14,11) -51.8496 -DE/DX = 0.0 ! ! D27 D(3,8,14,15) 70.6725 -DE/DX = 0.0 ! ! D28 D(3,8,14,16) -174.0412 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) -175.2909 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) -52.7687 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 62.5175 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) 69.6576 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) -167.8202 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -52.534 -DE/DX = 0.0 ! ! D35 D(5,11,14,8) 0.0028 -DE/DX = 0.0 ! ! D36 D(5,11,14,15) -103.1825 -DE/DX = 0.0 ! ! D37 D(5,11,14,16) 102.2816 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) -102.2984 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 154.5163 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.0195 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) 103.1949 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0096 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -154.5263 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.588675 -0.705162 -0.226865 2 1 0 -2.177654 -1.230314 -0.995874 3 6 0 -1.593327 0.692307 -0.225515 4 1 0 -2.185704 1.215009 -0.993588 5 6 0 -0.712068 -1.418549 0.568240 6 1 0 -0.415379 -1.051611 1.562735 7 1 0 -0.597512 -2.501987 0.424744 8 6 0 -0.721680 1.409975 0.571128 9 1 0 -0.614098 2.494376 0.429620 10 1 0 -0.422546 1.043045 1.564881 11 6 0 1.122101 -0.688706 -0.202311 12 1 0 1.671524 -1.237619 0.576996 13 1 0 0.965273 -1.238274 -1.141771 14 6 0 1.117653 0.694188 -0.201056 15 1 0 0.957144 1.244552 -1.139414 16 1 0 1.663252 1.245236 0.579406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101842 0.000000 3 C 1.397477 2.152060 0.000000 4 H 2.152060 2.445337 1.101846 0.000000 5 C 1.381866 2.151704 2.421235 3.398020 0.000000 6 H 2.167791 3.111917 2.761639 3.847909 1.100767 7 H 2.153039 2.476319 3.408519 4.283699 1.098887 8 C 2.421214 3.398011 1.381830 2.151677 2.828541 9 H 3.408492 4.283697 2.153032 2.476338 3.916605 10 H 2.761600 3.847861 2.167778 3.111922 2.671434 11 C 2.710936 3.436781 3.046520 3.897669 2.119102 12 H 3.399793 4.158142 3.876582 4.833252 2.390465 13 H 2.764762 3.146322 3.333633 3.996150 2.402106 14 C 3.046810 3.898011 2.711091 3.436791 2.898854 15 H 3.333965 3.996564 2.764976 3.146368 3.576934 16 H 3.876745 4.833468 3.399844 4.158087 3.569036 6 7 8 9 10 6 H 0.000000 7 H 1.852508 0.000000 8 C 2.671425 3.916668 0.000000 9 H 3.727930 4.996393 1.098875 0.000000 10 H 2.094669 3.727972 1.100756 1.852531 0.000000 11 C 2.368740 2.576481 2.898653 3.680453 2.916823 12 H 2.315479 2.601986 3.568922 4.378764 3.249995 13 H 3.042269 2.548184 3.576738 4.346995 3.802160 14 C 2.917012 3.680890 2.119378 2.576314 2.369060 15 H 3.802341 4.347425 2.402450 2.548084 3.042591 16 H 3.250100 4.379116 2.390629 2.601752 2.315727 11 12 13 14 15 11 C 0.000000 12 H 1.100223 0.000000 13 H 1.099639 1.858212 0.000000 14 C 1.382901 2.154997 2.154663 0.000000 15 H 2.154729 3.101221 2.482840 1.099627 0.000000 16 H 2.155007 2.482870 3.101201 1.100206 1.858207 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255361 -0.697977 -0.286748 2 1 0 -1.843544 -1.221528 -1.057456 3 6 0 -1.254449 0.699500 -0.286754 4 1 0 -1.841857 1.223809 -1.057544 5 6 0 -0.384589 -1.414075 0.512322 6 1 0 -0.090167 -1.047353 1.507570 7 1 0 -0.273816 -2.498099 0.370295 8 6 0 -0.382938 1.414466 0.512462 9 1 0 -0.270506 2.498293 0.370320 10 1 0 -0.088993 1.047316 1.507681 11 6 0 1.455347 -0.692291 -0.252045 12 1 0 1.999655 -1.242629 0.529841 13 1 0 1.299851 -1.242145 -1.191560 14 6 0 1.456407 0.690610 -0.252133 15 1 0 1.301608 1.240695 -1.191613 16 1 0 2.001270 1.240240 0.529841 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761301 3.8588488 2.4544128 ********************************************************************** 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 -- -1.36478 -1.17078 -1.10553 -0.89141 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61839 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49732 -0.46892 -0.45567 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32498 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03379 0.10686 0.15320 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16978 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165137 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878541 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165125 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878540 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169106 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890077 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897613 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169127 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897609 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890067 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212134 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895378 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 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 0.892005 0.000000 0.000000 0.000000 14 C 0.000000 4.212176 0.000000 0.000000 15 H 0.000000 0.000000 0.891990 0.000000 16 H 0.000000 0.000000 0.000000 0.895375 Mulliken charges: 1 1 C -0.165137 2 H 0.121459 3 C -0.165125 4 H 0.121460 5 C -0.169106 6 H 0.109923 7 H 0.102387 8 C -0.169127 9 H 0.102391 10 H 0.109933 11 C -0.212134 12 H 0.104622 13 H 0.107995 14 C -0.212176 15 H 0.108010 16 H 0.104625 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043677 3 C -0.043665 5 C 0.043204 8 C 0.043196 11 C 0.000482 14 C 0.000459 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5459 Y= -0.0004 Z= 0.1268 Tot= 0.5605 N-N= 1.422014506676D+02 E-N=-2.403704078220D+02 KE=-2.140094662693D+01 1|1| IMPERIAL COLLEGE-CHWS-286|FTS|RAM1|ZDO|C6H10|LH2313|30-Nov-2015|0 ||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=u ltrafine||dielsalder_ts_lh2313||0,1|C,-1.5886745529,-0.705161739,-0.22 68653337|H,-2.1776540849,-1.2303139376,-0.9958741503|C,-1.5933273794,0 .6923072194,-0.2255145917|H,-2.1857041289,1.2150088529,-0.9935878557|C ,-0.7120681815,-1.41854882,0.5682404422|H,-0.4153792448,-1.0516111206, 1.5627349639|H,-0.5975122112,-2.5019868717,0.424744113|C,-0.7216795619 ,1.4099746535,0.5711275178|H,-0.6140982976,2.4943764167,0.4296203235|H ,-0.4225456267,1.0430450075,1.5648806777|C,1.1221005658,-0.6887055813, -0.2023107075|H,1.6715235915,-1.2376186214,0.5769958332|H,0.9652732567 ,-1.2382740586,-1.1417713845|C,1.117652928,0.6941878032,-0.2010559475| H,0.9571440493,1.2445520121,-1.1394141816|H,1.6632519388,1.2452359652, 0.5794062612||Version=EM64W-G09RevD.01|State=1-A|HF=0.1116547|RMSD=2.0 04e-009|RMSF=1.233e-005|Dipole=0.2149686,0.0006518,0.0490859|PG=C01 [X (C6H10)]||@ MORNING PEOPLE ARE USUALLY ADMIRED AS EARLY BIRDS. RECALL BEN FRANKLIN'S APHORISM THAT THE EARLY BIRD GETS THE WORM. I IDENTIFY WITH THE WORM. -- CRAIG JAGGER, MINNEAPOLIS, KS. Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 30 15:19:13 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\dielsalder_ts_lh2313.chk" -------------------- dielsalder_ts_lh2313 -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5886745529,-0.705161739,-0.2268653337 H,0,-2.1776540849,-1.2303139376,-0.9958741503 C,0,-1.5933273794,0.6923072194,-0.2255145917 H,0,-2.1857041289,1.2150088529,-0.9935878557 C,0,-0.7120681815,-1.41854882,0.5682404422 H,0,-0.4153792448,-1.0516111206,1.5627349639 H,0,-0.5975122112,-2.5019868717,0.424744113 C,0,-0.7216795619,1.4099746535,0.5711275178 H,0,-0.6140982976,2.4943764167,0.4296203235 H,0,-0.4225456267,1.0430450075,1.5648806777 C,0,1.1221005658,-0.6887055813,-0.2023107075 H,0,1.6715235915,-1.2376186214,0.5769958332 H,0,0.9652732567,-1.2382740586,-1.1417713845 C,0,1.117652928,0.6941878032,-0.2010559475 H,0,0.9571440493,1.2445520121,-1.1394141816 H,0,1.6632519388,1.2452359652,0.5794062612 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3975 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1018 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.3818 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1008 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0989 calculate D2E/DX2 analytically ! ! R8 R(5,11) 2.1191 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0989 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.1008 calculate D2E/DX2 analytically ! ! R11 R(8,14) 2.1194 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1002 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0996 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3829 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0996 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3922 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6448 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 121.1849 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.392 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 121.1857 calculate D2E/DX2 analytically ! ! A6 A(4,3,8) 119.645 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 121.2468 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 119.9991 calculate D2E/DX2 analytically ! ! A9 A(1,5,11) 99.3255 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 114.7424 calculate D2E/DX2 analytically ! ! A11 A(6,5,11) 88.878 calculate D2E/DX2 analytically ! ! A12 A(7,5,11) 101.6455 calculate D2E/DX2 analytically ! ! A13 A(3,8,9) 120.0023 calculate D2E/DX2 analytically ! ! A14 A(3,8,10) 121.2494 calculate D2E/DX2 analytically ! ! A15 A(3,8,14) 99.3223 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 114.7465 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 101.619 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 88.8827 calculate D2E/DX2 analytically ! ! A19 A(5,11,12) 90.1626 calculate D2E/DX2 analytically ! ! A20 A(5,11,13) 90.8644 calculate D2E/DX2 analytically ! ! A21 A(5,11,14) 109.9558 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 115.2785 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 119.9915 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.0056 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 109.9289 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 90.8706 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 90.1584 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.0128 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 119.9937 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 115.2803 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0071 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) -169.8714 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 169.8525 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,8) -0.0118 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -155.6481 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 0.6388 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,11) 109.9688 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) 34.6173 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,7) -169.0958 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,11) -59.7657 calculate D2E/DX2 analytically ! ! D11 D(1,3,8,9) 169.0806 calculate D2E/DX2 analytically ! ! D12 D(1,3,8,10) -34.6034 calculate D2E/DX2 analytically ! ! D13 D(1,3,8,14) 59.7838 calculate D2E/DX2 analytically ! ! D14 D(4,3,8,9) -0.6587 calculate D2E/DX2 analytically ! ! D15 D(4,3,8,10) 155.6573 calculate D2E/DX2 analytically ! ! D16 D(4,3,8,14) -109.9555 calculate D2E/DX2 analytically ! ! D17 D(1,5,11,12) 174.0385 calculate D2E/DX2 analytically ! ! D18 D(1,5,11,13) -70.6771 calculate D2E/DX2 analytically ! ! D19 D(1,5,11,14) 51.8413 calculate D2E/DX2 analytically ! ! D20 D(6,5,11,12) 52.5346 calculate D2E/DX2 analytically ! ! D21 D(6,5,11,13) 167.819 calculate D2E/DX2 analytically ! ! D22 D(6,5,11,14) -69.6627 calculate D2E/DX2 analytically ! ! D23 D(7,5,11,12) -62.5137 calculate D2E/DX2 analytically ! ! D24 D(7,5,11,13) 52.7707 calculate D2E/DX2 analytically ! ! D25 D(7,5,11,14) 175.289 calculate D2E/DX2 analytically ! ! D26 D(3,8,14,11) -51.8496 calculate D2E/DX2 analytically ! ! D27 D(3,8,14,15) 70.6725 calculate D2E/DX2 analytically ! ! D28 D(3,8,14,16) -174.0412 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) -175.2909 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) -52.7687 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) 62.5175 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) 69.6576 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) -167.8202 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) -52.534 calculate D2E/DX2 analytically ! ! D35 D(5,11,14,8) 0.0028 calculate D2E/DX2 analytically ! ! D36 D(5,11,14,15) -103.1825 calculate D2E/DX2 analytically ! ! D37 D(5,11,14,16) 102.2816 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) -102.2984 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 154.5163 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -0.0195 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) 103.1949 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0096 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -154.5263 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.588675 -0.705162 -0.226865 2 1 0 -2.177654 -1.230314 -0.995874 3 6 0 -1.593327 0.692307 -0.225515 4 1 0 -2.185704 1.215009 -0.993588 5 6 0 -0.712068 -1.418549 0.568240 6 1 0 -0.415379 -1.051611 1.562735 7 1 0 -0.597512 -2.501987 0.424744 8 6 0 -0.721680 1.409975 0.571128 9 1 0 -0.614098 2.494376 0.429620 10 1 0 -0.422546 1.043045 1.564881 11 6 0 1.122101 -0.688706 -0.202311 12 1 0 1.671524 -1.237619 0.576996 13 1 0 0.965273 -1.238274 -1.141771 14 6 0 1.117653 0.694188 -0.201056 15 1 0 0.957144 1.244552 -1.139414 16 1 0 1.663252 1.245236 0.579406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101842 0.000000 3 C 1.397477 2.152060 0.000000 4 H 2.152060 2.445337 1.101846 0.000000 5 C 1.381866 2.151704 2.421235 3.398020 0.000000 6 H 2.167791 3.111917 2.761639 3.847909 1.100767 7 H 2.153039 2.476319 3.408519 4.283699 1.098887 8 C 2.421214 3.398011 1.381830 2.151677 2.828541 9 H 3.408492 4.283697 2.153032 2.476338 3.916605 10 H 2.761600 3.847861 2.167778 3.111922 2.671434 11 C 2.710936 3.436781 3.046520 3.897669 2.119102 12 H 3.399793 4.158142 3.876582 4.833252 2.390465 13 H 2.764762 3.146322 3.333633 3.996150 2.402106 14 C 3.046810 3.898011 2.711091 3.436791 2.898854 15 H 3.333965 3.996564 2.764976 3.146368 3.576934 16 H 3.876745 4.833468 3.399844 4.158087 3.569036 6 7 8 9 10 6 H 0.000000 7 H 1.852508 0.000000 8 C 2.671425 3.916668 0.000000 9 H 3.727930 4.996393 1.098875 0.000000 10 H 2.094669 3.727972 1.100756 1.852531 0.000000 11 C 2.368740 2.576481 2.898653 3.680453 2.916823 12 H 2.315479 2.601986 3.568922 4.378764 3.249995 13 H 3.042269 2.548184 3.576738 4.346995 3.802160 14 C 2.917012 3.680890 2.119378 2.576314 2.369060 15 H 3.802341 4.347425 2.402450 2.548084 3.042591 16 H 3.250100 4.379116 2.390629 2.601752 2.315727 11 12 13 14 15 11 C 0.000000 12 H 1.100223 0.000000 13 H 1.099639 1.858212 0.000000 14 C 1.382901 2.154997 2.154663 0.000000 15 H 2.154729 3.101221 2.482840 1.099627 0.000000 16 H 2.155007 2.482870 3.101201 1.100206 1.858207 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255361 -0.697977 -0.286748 2 1 0 -1.843544 -1.221528 -1.057456 3 6 0 -1.254449 0.699500 -0.286754 4 1 0 -1.841857 1.223809 -1.057544 5 6 0 -0.384589 -1.414075 0.512322 6 1 0 -0.090167 -1.047353 1.507570 7 1 0 -0.273816 -2.498099 0.370295 8 6 0 -0.382938 1.414466 0.512462 9 1 0 -0.270506 2.498293 0.370320 10 1 0 -0.088993 1.047316 1.507681 11 6 0 1.455347 -0.692291 -0.252045 12 1 0 1.999655 -1.242629 0.529841 13 1 0 1.299851 -1.242145 -1.191560 14 6 0 1.456407 0.690610 -0.252133 15 1 0 1.301608 1.240695 -1.191613 16 1 0 2.001270 1.240240 0.529841 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761301 3.8588488 2.4544128 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2014506676 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\lh2313\Desktop\dielsalder_ts_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654684664 A.U. after 2 cycles NFock= 1 Conv=0.17D-09 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=3.31D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.31D-09 Max=4.77D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36478 -1.17078 -1.10553 -0.89141 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61839 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49732 -0.46892 -0.45567 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32498 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03379 0.10686 0.15320 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16978 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165137 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878541 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165125 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878540 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169106 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890077 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897613 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169127 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897609 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890067 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212134 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895378 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 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 0.892005 0.000000 0.000000 0.000000 14 C 0.000000 4.212176 0.000000 0.000000 15 H 0.000000 0.000000 0.891990 0.000000 16 H 0.000000 0.000000 0.000000 0.895375 Mulliken charges: 1 1 C -0.165137 2 H 0.121459 3 C -0.165125 4 H 0.121460 5 C -0.169106 6 H 0.109923 7 H 0.102387 8 C -0.169127 9 H 0.102391 10 H 0.109933 11 C -0.212134 12 H 0.104622 13 H 0.107995 14 C -0.212176 15 H 0.108010 16 H 0.104625 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043677 3 C -0.043665 5 C 0.043204 8 C 0.043196 11 C 0.000482 14 C 0.000459 APT charges: 1 1 C -0.168977 2 H 0.101522 3 C -0.168982 4 H 0.101511 5 C -0.032743 6 H 0.044893 7 H 0.067346 8 C -0.032764 9 H 0.067342 10 H 0.044914 11 C -0.129111 12 H 0.064621 13 H 0.052423 14 C -0.129128 15 H 0.052457 16 H 0.064636 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067455 3 C -0.067471 5 C 0.079497 8 C 0.079492 11 C -0.012066 14 C -0.012035 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5459 Y= -0.0004 Z= 0.1268 Tot= 0.5605 N-N= 1.422014506676D+02 E-N=-2.403704078207D+02 KE=-2.140094662718D+01 Exact polarizability: 66.748 0.009 74.362 8.391 -0.005 41.035 Approx polarizability: 55.333 0.011 63.270 7.300 -0.004 28.370 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 --- -956.1213 -3.7151 -2.8668 -0.0201 -0.0032 0.0223 Low frequencies --- 0.7475 147.1860 246.6650 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3300600 1.4073028 1.2371757 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 -- -956.1213 147.1860 246.6650 Red. masses -- 6.2273 1.9525 4.8573 Frc consts -- 3.3541 0.0249 0.1741 IR Inten -- 5.6395 0.2698 0.3393 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 -0.04 0.00 -0.02 0.05 0.12 0.08 -0.05 2 1 -0.12 -0.05 0.13 -0.02 -0.08 0.11 0.22 0.03 -0.09 3 6 -0.03 -0.09 -0.04 0.00 -0.02 -0.05 -0.12 0.08 0.05 4 1 -0.12 0.05 0.13 0.02 -0.08 -0.11 -0.22 0.03 0.09 5 6 0.31 0.09 -0.08 0.05 0.04 0.06 0.25 0.16 -0.09 6 1 -0.27 -0.08 0.16 0.11 0.12 0.02 0.07 0.14 -0.02 7 1 0.08 0.05 -0.05 0.04 0.03 0.14 0.25 0.15 -0.06 8 6 0.31 -0.09 -0.08 -0.05 0.04 -0.06 -0.25 0.16 0.09 9 1 0.08 -0.05 -0.05 -0.04 0.03 -0.14 -0.25 0.15 0.06 10 1 -0.27 0.08 0.16 -0.11 0.12 -0.02 -0.07 0.14 0.02 11 6 -0.29 -0.13 0.12 -0.06 -0.02 -0.17 0.03 -0.23 0.03 12 1 0.21 0.06 -0.09 -0.02 -0.26 -0.37 0.14 -0.15 0.03 13 1 0.22 0.06 -0.09 -0.21 0.23 -0.29 0.19 -0.27 0.02 14 6 -0.29 0.13 0.12 0.06 -0.02 0.17 -0.03 -0.23 -0.03 15 1 0.22 -0.06 -0.09 0.21 0.23 0.29 -0.20 -0.27 -0.02 16 1 0.21 -0.06 -0.09 0.02 -0.26 0.37 -0.14 -0.15 -0.03 4 5 6 A A A Frequencies -- 272.4198 389.6254 422.0887 Red. masses -- 2.8226 2.8257 2.0640 Frc consts -- 0.1234 0.2527 0.2167 IR Inten -- 0.4664 0.0429 2.5027 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.08 -0.10 0.00 -0.06 -0.11 0.03 0.12 2 1 0.38 -0.02 -0.23 -0.11 -0.12 0.04 -0.39 0.00 0.35 3 6 0.17 0.00 -0.08 -0.10 0.00 -0.06 0.11 0.03 -0.12 4 1 0.38 0.02 -0.23 -0.11 0.12 0.04 0.39 -0.01 -0.35 5 6 -0.03 0.03 0.16 0.01 0.24 0.05 0.04 0.00 -0.05 6 1 -0.12 0.12 0.14 -0.01 0.47 -0.02 0.28 -0.02 -0.12 7 1 -0.05 0.01 0.29 0.08 0.21 0.33 -0.09 -0.01 -0.07 8 6 -0.03 -0.03 0.16 0.01 -0.24 0.05 -0.04 0.00 0.05 9 1 -0.05 -0.01 0.29 0.08 -0.21 0.33 0.09 -0.01 0.07 10 1 -0.12 -0.12 0.14 -0.01 -0.47 -0.02 -0.28 -0.02 0.12 11 6 -0.13 0.00 -0.07 0.09 0.00 -0.02 0.12 -0.02 -0.02 12 1 -0.03 -0.01 -0.14 0.07 -0.01 -0.01 0.17 0.04 -0.02 13 1 -0.25 0.00 -0.06 0.05 -0.01 0.00 0.20 -0.05 -0.02 14 6 -0.13 0.00 -0.07 0.09 0.00 -0.02 -0.12 -0.02 0.02 15 1 -0.25 0.00 -0.06 0.05 0.01 0.00 -0.20 -0.05 0.02 16 1 -0.03 0.01 -0.14 0.07 0.01 -0.01 -0.17 0.04 0.02 7 8 9 A A A Frequencies -- 506.0253 629.6161 685.4582 Red. masses -- 3.5575 2.0822 1.0990 Frc consts -- 0.5367 0.4863 0.3042 IR Inten -- 0.8498 0.5538 1.2973 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.09 0.11 0.11 0.12 0.01 0.00 0.02 2 1 0.25 0.06 -0.25 0.24 0.03 0.06 0.03 0.00 0.00 3 6 -0.07 0.02 0.09 -0.11 0.11 -0.12 0.01 0.00 0.02 4 1 -0.25 0.07 0.25 -0.24 0.03 -0.06 0.03 0.00 0.00 5 6 -0.13 0.00 0.08 0.01 -0.07 0.07 0.00 0.00 0.01 6 1 -0.02 0.18 -0.02 0.08 -0.48 0.19 -0.01 0.03 0.01 7 1 -0.15 -0.01 0.24 -0.13 -0.05 -0.31 0.00 0.00 0.05 8 6 0.13 0.00 -0.08 -0.02 -0.07 -0.07 0.00 0.00 0.01 9 1 0.15 -0.01 -0.24 0.13 -0.05 0.31 0.00 0.00 0.05 10 1 0.02 0.18 0.02 -0.08 -0.48 -0.19 -0.01 -0.03 0.01 11 6 0.26 -0.04 -0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 12 1 0.24 -0.03 -0.11 0.03 -0.01 -0.03 -0.38 0.11 0.29 13 1 0.24 -0.02 -0.10 -0.03 0.01 0.00 0.48 -0.11 -0.06 14 6 -0.26 -0.04 0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 15 1 -0.24 -0.02 0.10 0.03 0.01 0.00 0.48 0.11 -0.06 16 1 -0.24 -0.03 0.11 -0.03 -0.01 0.03 -0.38 -0.11 0.29 10 11 12 A A A Frequencies -- 729.4692 816.7485 876.3332 Red. masses -- 1.1437 1.2524 1.0229 Frc consts -- 0.3586 0.4922 0.4628 IR Inten -- 20.2650 0.3672 0.3662 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.04 -0.07 -0.02 0.02 -0.01 0.00 0.00 2 1 0.31 0.03 -0.26 0.04 -0.01 -0.07 0.03 0.00 -0.03 3 6 -0.05 0.00 0.04 0.07 -0.02 -0.02 -0.01 0.00 0.00 4 1 0.31 -0.03 -0.26 -0.04 -0.01 0.07 0.03 0.00 -0.03 5 6 0.00 0.03 0.02 -0.02 0.04 0.03 0.00 0.00 0.00 6 1 -0.25 -0.14 0.15 -0.36 -0.12 0.18 0.04 -0.01 -0.01 7 1 0.35 0.11 -0.30 0.44 0.13 -0.30 0.01 0.00 -0.02 8 6 0.00 -0.03 0.02 0.02 0.04 -0.03 0.00 0.00 0.00 9 1 0.35 -0.11 -0.30 -0.44 0.13 0.30 0.01 0.00 -0.02 10 1 -0.25 0.14 0.15 0.36 -0.12 -0.18 0.04 0.01 -0.01 11 6 0.02 0.00 -0.02 0.04 -0.01 -0.02 -0.01 0.00 -0.02 12 1 0.00 -0.02 -0.02 0.04 -0.03 -0.04 0.23 0.42 0.13 13 1 -0.01 0.01 -0.02 0.04 0.02 -0.04 -0.09 -0.42 0.26 14 6 0.02 0.00 -0.02 -0.04 -0.01 0.02 -0.01 0.00 -0.02 15 1 -0.01 -0.01 -0.02 -0.04 0.02 0.04 -0.09 0.42 0.26 16 1 0.00 0.02 -0.02 -0.04 -0.03 0.04 0.23 -0.42 0.13 13 14 15 A A A Frequencies -- 916.2488 923.2057 938.4947 Red. masses -- 1.2151 1.1520 1.0718 Frc consts -- 0.6010 0.5785 0.5562 IR Inten -- 2.2608 29.2417 0.9549 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.05 -0.01 -0.05 -0.01 0.00 -0.01 2 1 0.08 0.02 -0.06 -0.38 -0.05 0.32 -0.01 0.02 -0.03 3 6 0.01 0.03 0.02 0.05 0.01 -0.05 0.01 0.00 0.01 4 1 0.08 -0.02 -0.06 -0.38 0.05 0.32 0.01 0.02 0.03 5 6 0.03 0.01 -0.04 -0.02 -0.01 0.03 0.00 0.00 -0.01 6 1 0.34 0.20 -0.20 -0.25 -0.01 0.09 0.06 0.00 -0.02 7 1 0.32 0.05 -0.02 0.37 0.05 -0.13 0.01 0.01 -0.03 8 6 0.03 -0.01 -0.04 -0.02 0.01 0.03 0.00 0.00 0.01 9 1 0.32 -0.05 -0.02 0.37 -0.05 -0.13 -0.01 0.01 0.03 10 1 0.34 -0.20 -0.20 -0.25 0.01 0.09 -0.06 0.00 0.02 11 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.02 0.00 0.05 12 1 -0.29 -0.05 0.13 -0.08 0.01 0.05 0.42 0.03 -0.22 13 1 -0.27 0.00 0.09 -0.09 -0.04 0.03 -0.49 -0.04 0.14 14 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.02 0.00 -0.05 15 1 -0.27 0.00 0.09 -0.09 0.04 0.03 0.49 -0.04 -0.14 16 1 -0.29 0.05 0.13 -0.08 -0.01 0.05 -0.42 0.03 0.22 16 17 18 A A A Frequencies -- 984.3502 992.5041 1046.4097 Red. masses -- 1.4585 1.2844 1.0830 Frc consts -- 0.8326 0.7454 0.6987 IR Inten -- 4.6418 2.4799 1.3684 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 -0.08 -0.03 -0.03 0.02 0.01 0.00 0.00 2 1 -0.49 -0.05 0.42 0.02 0.13 -0.12 0.04 -0.02 -0.01 3 6 -0.11 0.02 0.08 -0.03 0.03 0.02 -0.01 0.00 0.00 4 1 0.49 -0.05 -0.42 0.02 -0.13 -0.12 -0.04 -0.02 0.01 5 6 -0.02 -0.01 0.02 0.01 -0.09 -0.04 -0.03 0.00 0.01 6 1 -0.17 -0.02 0.07 -0.29 0.29 -0.06 0.36 0.10 -0.15 7 1 0.15 0.02 -0.06 0.26 -0.11 0.42 0.27 0.06 -0.16 8 6 0.02 -0.01 -0.02 0.01 0.09 -0.04 0.03 0.00 -0.01 9 1 -0.15 0.02 0.06 0.26 0.11 0.42 -0.27 0.06 0.16 10 1 0.17 -0.02 -0.07 -0.29 -0.29 -0.06 -0.36 0.10 0.15 11 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 -0.03 12 1 -0.01 -0.02 0.00 0.12 0.03 -0.06 -0.32 -0.06 0.17 13 1 -0.04 0.00 0.00 0.07 0.01 -0.03 -0.26 -0.12 0.11 14 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.03 15 1 0.04 0.00 0.00 0.07 -0.01 -0.03 0.26 -0.12 -0.11 16 1 0.01 -0.02 0.00 0.12 -0.03 -0.06 0.32 -0.07 -0.17 19 20 21 A A A Frequencies -- 1088.4955 1100.6049 1101.1051 Red. masses -- 1.5751 1.2093 1.3572 Frc consts -- 1.0996 0.8631 0.9695 IR Inten -- 0.1025 34.6982 0.6139 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.08 0.00 -0.02 -0.03 -0.02 -0.03 -0.01 2 1 -0.01 -0.21 0.02 -0.01 -0.06 0.01 0.00 -0.13 0.04 3 6 0.01 -0.06 0.08 0.00 0.01 -0.02 0.02 -0.04 0.02 4 1 0.01 -0.21 -0.02 -0.01 0.03 0.00 0.00 -0.14 -0.04 5 6 -0.04 0.09 0.05 -0.05 -0.01 0.04 0.06 0.06 -0.03 6 1 0.37 -0.22 0.02 0.31 0.03 -0.09 -0.28 -0.19 0.16 7 1 -0.21 0.11 -0.36 0.22 0.04 -0.12 -0.41 0.00 0.00 8 6 0.04 0.09 -0.05 -0.07 0.02 0.05 -0.04 0.06 0.02 9 1 0.21 0.11 0.36 0.31 -0.04 -0.12 0.34 0.01 0.03 10 1 -0.37 -0.22 -0.02 0.36 -0.07 -0.12 0.19 -0.18 -0.13 11 6 -0.04 -0.01 0.01 -0.03 0.00 0.02 0.08 0.02 -0.03 12 1 0.12 0.04 -0.06 0.28 0.08 -0.14 -0.32 -0.11 0.15 13 1 0.19 0.01 -0.04 0.31 0.10 -0.10 -0.35 -0.05 0.09 14 6 0.04 -0.01 -0.01 -0.05 0.01 0.02 -0.07 0.01 0.02 15 1 -0.20 0.01 0.04 0.38 -0.11 -0.12 0.25 -0.03 -0.06 16 1 -0.12 0.04 0.06 0.34 -0.10 -0.17 0.23 -0.09 -0.11 22 23 24 A A A Frequencies -- 1170.6369 1208.3275 1268.0260 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1933 1.0294 1.1077 IR Inten -- 0.0808 0.2403 0.4080 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 0.03 -0.01 -0.04 -0.02 2 1 0.01 0.00 0.00 -0.22 0.62 -0.16 -0.26 0.56 -0.22 3 6 0.00 0.00 0.00 0.05 -0.05 0.03 0.01 -0.04 0.02 4 1 -0.01 0.00 0.00 -0.22 -0.62 -0.16 0.26 0.56 0.22 5 6 -0.01 0.00 0.00 -0.02 0.05 -0.01 0.05 0.00 0.06 6 1 0.07 0.03 -0.03 -0.01 0.10 -0.03 0.12 -0.18 0.10 7 1 0.01 0.00 -0.02 -0.04 0.06 -0.11 0.00 -0.01 0.05 8 6 0.01 0.00 0.00 -0.02 -0.05 -0.01 -0.05 0.00 -0.06 9 1 -0.01 0.00 0.02 -0.04 -0.06 -0.11 0.00 -0.01 -0.05 10 1 -0.07 0.03 0.03 -0.01 -0.10 -0.03 -0.12 -0.18 -0.10 11 6 0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 12 1 -0.13 -0.47 -0.10 0.04 0.01 -0.02 -0.05 -0.02 0.02 13 1 0.03 0.45 -0.15 0.03 0.01 -0.01 -0.01 0.00 0.00 14 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 15 1 -0.03 0.45 0.15 0.03 -0.01 -0.01 0.01 0.00 0.00 16 1 0.13 -0.47 0.10 0.04 -0.01 -0.02 0.05 -0.02 -0.02 25 26 27 A A A Frequencies -- 1353.7058 1370.8683 1393.0690 Red. masses -- 1.1962 1.2490 1.1026 Frc consts -- 1.2915 1.3829 1.2607 IR Inten -- 0.0218 0.4081 0.7288 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.04 0.05 0.05 0.05 0.03 -0.03 0.03 2 1 0.09 -0.13 0.10 0.14 -0.18 0.13 -0.03 0.13 -0.03 3 6 0.04 -0.02 0.04 0.05 -0.05 0.05 -0.03 -0.03 -0.03 4 1 0.09 0.13 0.10 0.14 0.18 0.13 0.03 0.13 0.03 5 6 -0.02 0.02 -0.04 -0.04 0.00 -0.04 0.02 -0.02 0.03 6 1 -0.16 0.19 -0.06 -0.15 0.36 -0.14 -0.13 0.40 -0.10 7 1 -0.10 0.03 -0.11 -0.08 0.04 -0.22 -0.22 0.03 -0.40 8 6 -0.02 -0.02 -0.04 -0.04 0.00 -0.04 -0.02 -0.02 -0.03 9 1 -0.10 -0.03 -0.11 -0.08 -0.04 -0.22 0.22 0.03 0.40 10 1 -0.16 -0.19 -0.06 -0.15 -0.36 -0.14 0.13 0.40 0.10 11 6 -0.01 0.06 0.00 -0.01 -0.02 0.01 0.00 -0.03 0.00 12 1 0.08 0.39 0.16 0.02 -0.25 -0.17 0.02 0.17 0.12 13 1 -0.07 0.39 -0.17 0.11 -0.26 0.12 -0.07 0.16 -0.09 14 6 -0.01 -0.06 0.00 -0.01 0.02 0.01 0.00 -0.03 0.00 15 1 -0.07 -0.39 -0.17 0.11 0.26 0.12 0.07 0.16 0.09 16 1 0.08 -0.39 0.16 0.02 0.25 -0.17 -0.02 0.17 -0.12 28 29 30 A A A Frequencies -- 1395.5965 1484.1133 1540.6234 Red. masses -- 1.1157 1.8387 3.7969 Frc consts -- 1.2803 2.3861 5.3097 IR Inten -- 0.2957 0.9722 3.6775 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.06 -0.07 -0.05 0.01 -0.20 0.01 2 1 -0.02 0.06 -0.02 -0.09 0.07 -0.12 -0.12 0.05 -0.05 3 6 -0.01 -0.01 -0.02 -0.06 0.07 -0.05 0.01 0.20 0.01 4 1 0.02 0.06 0.02 -0.09 -0.07 -0.12 -0.12 -0.05 -0.05 5 6 0.01 -0.01 0.01 0.08 -0.08 0.11 0.06 0.04 -0.01 6 1 -0.08 0.17 -0.04 -0.03 0.42 -0.07 -0.19 -0.02 0.08 7 1 -0.10 0.01 -0.17 -0.20 -0.03 -0.43 -0.21 0.00 -0.09 8 6 -0.01 -0.01 -0.01 0.08 0.08 0.11 0.06 -0.04 -0.01 9 1 0.10 0.01 0.17 -0.20 0.03 -0.43 -0.21 0.00 -0.09 10 1 0.08 0.17 0.04 -0.03 -0.42 -0.07 -0.19 0.02 0.08 11 6 -0.01 0.06 0.00 0.02 -0.05 -0.01 -0.06 0.28 0.02 12 1 -0.03 -0.36 -0.27 -0.05 0.04 0.10 0.08 -0.11 -0.33 13 1 0.16 -0.37 0.22 -0.08 0.04 -0.04 0.28 -0.12 0.18 14 6 0.01 0.06 0.00 0.02 0.05 -0.01 -0.06 -0.28 0.02 15 1 -0.16 -0.37 -0.22 -0.08 -0.04 -0.04 0.28 0.12 0.18 16 1 0.03 -0.36 0.27 -0.05 -0.04 0.10 0.08 0.11 -0.33 31 32 33 A A A Frequencies -- 1689.7680 1720.4801 3144.6850 Red. masses -- 6.6529 8.8682 1.0978 Frc consts -- 11.1923 15.4662 6.3964 IR Inten -- 3.8907 0.0617 0.0033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.21 -0.22 -0.13 0.43 -0.12 0.00 0.00 0.00 2 1 0.05 -0.36 -0.01 0.07 0.00 -0.01 0.05 0.04 0.06 3 6 0.23 0.21 0.22 -0.13 -0.43 -0.12 0.00 0.00 0.00 4 1 -0.05 -0.36 0.01 0.07 0.00 -0.01 -0.05 0.04 -0.06 5 6 0.19 -0.19 0.20 0.09 -0.15 0.12 0.00 0.01 0.01 6 1 0.06 0.21 0.09 0.12 0.18 -0.01 -0.05 -0.06 -0.17 7 1 -0.04 -0.16 -0.16 0.08 -0.10 0.03 0.01 -0.09 -0.01 8 6 -0.19 -0.19 -0.20 0.09 0.15 0.12 0.00 0.01 -0.01 9 1 0.04 -0.16 0.16 0.08 0.10 0.03 -0.01 -0.08 0.01 10 1 -0.06 0.21 -0.09 0.12 -0.18 -0.01 0.05 -0.06 0.16 11 6 0.01 0.01 -0.01 0.02 0.31 -0.01 -0.02 0.00 -0.06 12 1 -0.05 -0.02 0.02 -0.13 -0.03 -0.14 0.25 -0.26 0.34 13 1 -0.01 -0.01 0.01 0.03 -0.03 0.18 0.06 0.24 0.38 14 6 -0.01 0.01 0.01 0.02 -0.31 -0.01 0.02 0.00 0.06 15 1 0.01 -0.01 -0.01 0.03 0.03 0.18 -0.06 0.24 -0.38 16 1 0.05 -0.02 -0.02 -0.13 0.03 -0.14 -0.24 -0.26 -0.34 34 35 36 A A A Frequencies -- 3149.2238 3150.6865 3174.2234 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3912 6.3833 6.5811 IR Inten -- 3.0277 0.7861 7.6339 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.01 0.01 0.02 0.00 0.00 0.00 2 1 -0.14 -0.13 -0.18 -0.18 -0.16 -0.24 0.03 0.03 0.04 3 6 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 4 1 -0.13 0.12 -0.17 0.19 -0.17 0.25 0.04 -0.03 0.05 5 6 -0.01 -0.04 -0.04 -0.01 -0.03 -0.04 0.00 0.00 0.00 6 1 0.16 0.18 0.53 0.13 0.15 0.44 0.00 0.00 -0.02 7 1 -0.04 0.31 0.02 -0.04 0.27 0.02 0.01 -0.05 -0.01 8 6 -0.01 0.04 -0.04 0.01 -0.04 0.04 0.00 0.00 0.00 9 1 -0.04 -0.30 0.02 0.04 0.28 -0.02 0.01 0.05 -0.01 10 1 0.16 -0.18 0.51 -0.14 0.16 -0.46 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 -0.01 0.06 12 1 -0.02 0.02 -0.03 0.08 -0.09 0.11 -0.28 0.30 -0.40 13 1 0.00 -0.01 -0.02 0.02 0.08 0.12 -0.05 -0.22 -0.33 14 6 0.00 0.00 0.01 0.01 0.00 0.02 0.03 0.01 0.06 15 1 0.00 0.02 -0.03 -0.02 0.08 -0.12 -0.05 0.22 -0.33 16 1 -0.03 -0.03 -0.04 -0.08 -0.08 -0.11 -0.28 -0.30 -0.40 37 38 39 A A A Frequencies -- 3174.5993 3183.4601 3187.2460 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4431 6.4835 6.2885 IR Inten -- 12.3658 42.2094 18.2838 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 2 1 0.33 0.29 0.42 0.35 0.31 0.45 0.04 0.04 0.06 3 6 0.03 -0.02 0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 4 1 -0.33 0.29 -0.42 0.35 -0.31 0.45 0.04 -0.04 0.06 5 6 -0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 6 1 0.08 0.08 0.25 0.07 0.07 0.22 0.02 0.03 0.06 7 1 -0.03 0.21 0.02 -0.01 0.09 0.00 0.01 -0.07 -0.01 8 6 0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 9 1 0.03 0.21 -0.02 -0.01 -0.09 0.00 0.01 0.07 -0.01 10 1 -0.08 0.08 -0.26 0.07 -0.07 0.22 0.02 -0.03 0.06 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.02 12 1 0.00 0.00 0.00 0.05 -0.05 0.07 -0.19 0.18 -0.29 13 1 0.00 0.01 0.02 -0.01 -0.02 -0.04 0.09 0.28 0.49 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.02 15 1 0.00 0.02 -0.03 -0.01 0.02 -0.04 0.09 -0.28 0.49 16 1 -0.01 -0.01 -0.01 0.05 0.05 0.07 -0.19 -0.18 -0.29 40 41 42 A A A Frequencies -- 3195.9298 3197.8992 3198.5861 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3292 6.3562 6.3322 IR Inten -- 2.1104 4.4749 40.7446 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 -0.01 -0.02 0.02 0.02 0.03 0.02 0.02 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 -0.01 0.02 0.02 -0.02 0.03 -0.02 0.02 -0.03 5 6 0.01 -0.03 0.02 0.01 -0.04 0.02 -0.01 0.02 -0.01 6 1 -0.07 -0.11 -0.26 -0.09 -0.13 -0.30 0.06 0.08 0.20 7 1 -0.05 0.47 0.07 -0.07 0.62 0.09 0.04 -0.34 -0.05 8 6 -0.01 -0.03 -0.02 0.01 0.04 0.02 0.01 0.02 0.01 9 1 0.05 0.45 -0.07 -0.06 -0.60 0.08 -0.04 -0.40 0.06 10 1 0.07 -0.10 0.25 -0.08 0.12 -0.28 -0.07 0.09 -0.23 11 6 -0.01 0.03 0.01 0.00 -0.01 0.00 -0.01 0.03 0.00 12 1 0.14 -0.14 0.21 -0.05 0.05 -0.07 0.18 -0.18 0.27 13 1 -0.05 -0.16 -0.29 0.01 0.04 0.07 -0.06 -0.19 -0.34 14 6 0.01 0.03 -0.01 0.00 0.00 0.00 0.01 0.03 0.00 15 1 0.05 -0.17 0.29 0.01 -0.02 0.03 0.06 -0.19 0.35 16 1 -0.14 -0.14 -0.22 -0.03 -0.03 -0.04 -0.19 -0.18 -0.27 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 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 -- 412.40575 467.68902 735.30468 X 0.99964 0.00031 0.02694 Y -0.00031 1.00000 -0.00002 Z -0.02694 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21002 0.18520 0.11779 Rotational constants (GHZ): 4.37613 3.85885 2.45441 1 imaginary frequencies ignored. Zero-point vibrational energy 371828.1 (Joules/Mol) 88.86905 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.77 354.90 391.95 560.58 607.29 (Kelvin) 728.06 905.88 986.22 1049.54 1175.12 1260.85 1318.28 1328.29 1350.28 1416.26 1427.99 1505.55 1566.10 1583.52 1584.24 1684.28 1738.51 1824.40 1947.68 1972.37 2004.31 2007.95 2135.31 2216.61 2431.20 2475.38 4524.49 4531.03 4533.13 4566.99 4567.53 4580.28 4585.73 4598.22 4601.06 4602.05 Zero-point correction= 0.141622 (Hartree/Particle) Thermal correction to Energy= 0.147799 Thermal correction to Enthalpy= 0.148743 Thermal correction to Gibbs Free Energy= 0.112362 Sum of electronic and zero-point Energies= 0.253277 Sum of electronic and thermal Energies= 0.259454 Sum of electronic and thermal Enthalpies= 0.260398 Sum of electronic and thermal Free Energies= 0.224016 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.968 17.924 10.989 Vibration 1 0.617 1.906 2.708 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207666D-51 -51.682635 -119.003665 Total V=0 0.287578D+14 13.458756 30.989932 Vib (Bot) 0.527043D-64 -64.278154 -148.005918 Vib (Bot) 1 0.137875D+01 0.139484 0.321175 Vib (Bot) 2 0.792485D+00 -0.101009 -0.232581 Vib (Bot) 3 0.708547D+00 -0.149631 -0.344539 Vib (Bot) 4 0.460902D+00 -0.336391 -0.774569 Vib (Bot) 5 0.415336D+00 -0.381600 -0.878667 Vib (Bot) 6 0.323051D+00 -0.490728 -1.129944 Vib (V=0) 0.729857D+01 0.863238 1.987679 Vib (V=0) 1 0.196661D+01 0.293718 0.676311 Vib (V=0) 2 0.143703D+01 0.157467 0.362581 Vib (V=0) 3 0.136720D+01 0.135833 0.312766 Vib (V=0) 4 0.118002D+01 0.071890 0.165534 Vib (V=0) 5 0.115000D+01 0.060699 0.139765 Vib (V=0) 6 0.109528D+01 0.039526 0.091013 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134810D+06 5.129721 11.811619 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009455 -0.000010603 0.000002591 2 1 0.000000463 -0.000000516 -0.000000192 3 6 -0.000031874 -0.000000858 -0.000003714 4 1 -0.000001098 -0.000000525 0.000001321 5 6 -0.000022060 0.000010631 -0.000004087 6 1 -0.000000970 0.000000192 0.000000746 7 1 0.000001486 0.000000341 -0.000001655 8 6 0.000028332 0.000009675 -0.000021174 9 1 -0.000014563 0.000010566 0.000008957 10 1 0.000003479 -0.000000777 -0.000000165 11 6 0.000040178 -0.000015802 -0.000008769 12 1 0.000010324 0.000002771 -0.000003231 13 1 0.000000059 -0.000003031 -0.000000191 14 6 -0.000016653 -0.000002859 0.000031057 15 1 -0.000005278 -0.000000364 0.000000455 16 1 0.000017631 0.000001159 -0.000001949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040178 RMS 0.000012329 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027220 RMS 0.000008052 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 --- -0.09592 0.00173 0.01117 0.01186 0.01222 Eigenvalues --- 0.01774 0.02022 0.02445 0.02949 0.03090 Eigenvalues --- 0.03323 0.03447 0.03590 0.04541 0.04689 Eigenvalues --- 0.04858 0.05281 0.05369 0.05526 0.06489 Eigenvalues --- 0.06679 0.06758 0.08097 0.10016 0.11567 Eigenvalues --- 0.11661 0.13409 0.15901 0.34582 0.34606 Eigenvalues --- 0.34659 0.34681 0.35458 0.36050 0.36506 Eigenvalues --- 0.36920 0.37148 0.37439 0.46857 0.60912 Eigenvalues --- 0.61219 0.72711 Eigenvectors required to have negative eigenvalues: R8 R11 D43 D39 R14 1 -0.57813 -0.57783 0.17508 -0.17506 0.15641 D8 D12 D5 D15 R2 1 0.15256 -0.15249 0.14062 -0.14054 -0.13471 Angle between quadratic step and forces= 43.03 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018702 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R2 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R3 2.61135 0.00000 0.00000 -0.00001 -0.00001 2.61134 R4 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R5 2.61128 0.00002 0.00000 0.00006 0.00006 2.61134 R6 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R7 2.07660 0.00000 0.00000 0.00000 0.00000 2.07659 R8 4.00452 0.00003 0.00000 0.00031 0.00031 4.00483 R9 2.07657 0.00001 0.00000 0.00002 0.00002 2.07659 R10 2.08013 0.00000 0.00000 0.00002 0.00002 2.08015 R11 4.00504 0.00001 0.00000 -0.00021 -0.00021 4.00483 R12 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R13 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 R14 2.61330 0.00001 0.00000 0.00002 0.00002 2.61333 R15 2.07799 0.00000 0.00000 0.00002 0.00002 2.07801 R16 2.07909 0.00001 0.00000 0.00002 0.00002 2.07911 A1 2.06633 0.00000 0.00000 0.00001 0.00001 2.06635 A2 2.08820 0.00000 0.00000 0.00001 0.00001 2.08820 A3 2.11508 0.00000 0.00000 -0.00001 -0.00001 2.11507 A4 2.06633 0.00000 0.00000 0.00002 0.00002 2.06635 A5 2.11509 -0.00001 0.00000 -0.00002 -0.00002 2.11507 A6 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A7 2.11616 0.00000 0.00000 -0.00001 -0.00001 2.11615 A8 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A9 1.73356 0.00003 0.00000 0.00024 0.00024 1.73379 A10 2.00263 0.00000 0.00000 0.00001 0.00001 2.00265 A11 1.55121 -0.00001 0.00000 -0.00014 -0.00014 1.55107 A12 1.77405 -0.00001 0.00000 -0.00013 -0.00013 1.77392 A13 2.09444 -0.00001 0.00000 -0.00006 -0.00006 2.09438 A14 2.11620 0.00000 0.00000 -0.00005 -0.00005 2.11615 A15 1.73350 0.00002 0.00000 0.00029 0.00029 1.73379 A16 2.00270 0.00000 0.00000 -0.00006 -0.00006 2.00265 A17 1.77359 0.00001 0.00000 0.00034 0.00034 1.77392 A18 1.55130 -0.00002 0.00000 -0.00022 -0.00022 1.55107 A19 1.57364 0.00002 0.00000 0.00024 0.00024 1.57387 A20 1.58588 0.00000 0.00000 -0.00010 -0.00010 1.58578 A21 1.91909 -0.00002 0.00000 -0.00025 -0.00025 1.91884 A22 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 A23 2.09425 0.00000 0.00000 -0.00001 -0.00001 2.09424 A24 2.09449 0.00000 0.00000 0.00006 0.00006 2.09455 A25 1.91862 0.00001 0.00000 0.00022 0.00022 1.91884 A26 1.58599 -0.00001 0.00000 -0.00021 -0.00021 1.58578 A27 1.57356 0.00000 0.00000 0.00031 0.00031 1.57387 A28 2.09462 0.00000 0.00000 -0.00007 -0.00007 2.09455 A29 2.09429 0.00000 0.00000 -0.00005 -0.00005 2.09424 A30 2.01202 0.00000 0.00000 -0.00003 -0.00003 2.01199 D1 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D2 -2.96482 0.00000 0.00000 0.00015 0.00015 -2.96467 D3 2.96449 0.00000 0.00000 0.00018 0.00018 2.96467 D4 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D5 -2.71657 0.00000 0.00000 0.00006 0.00006 -2.71651 D6 0.01115 0.00000 0.00000 0.00008 0.00008 0.01123 D7 1.91932 0.00000 0.00000 0.00008 0.00008 1.91940 D8 0.60419 0.00001 0.00000 0.00000 0.00000 0.60419 D9 -2.95128 0.00000 0.00000 0.00002 0.00002 -2.95126 D10 -1.04311 0.00000 0.00000 0.00002 0.00002 -1.04308 D11 2.95101 0.00001 0.00000 0.00024 0.00024 2.95126 D12 -0.60394 0.00000 0.00000 -0.00025 -0.00025 -0.60419 D13 1.04342 -0.00001 0.00000 -0.00034 -0.00034 1.04308 D14 -0.01150 0.00001 0.00000 0.00027 0.00027 -0.01123 D15 2.71673 0.00000 0.00000 -0.00022 -0.00022 2.71651 D16 -1.91909 -0.00001 0.00000 -0.00031 -0.00031 -1.91940 D17 3.03755 0.00000 0.00000 -0.00002 -0.00002 3.03753 D18 -1.23355 0.00000 0.00000 -0.00001 -0.00001 -1.23356 D19 0.90480 0.00000 0.00000 -0.00006 -0.00006 0.90475 D20 0.91690 0.00000 0.00000 0.00000 0.00000 0.91690 D21 2.92899 0.00000 0.00000 0.00000 0.00000 2.92900 D22 -1.21584 0.00000 0.00000 -0.00004 -0.00004 -1.21588 D23 -1.09107 0.00000 0.00000 0.00002 0.00002 -1.09105 D24 0.92102 0.00000 0.00000 0.00003 0.00003 0.92105 D25 3.05937 0.00000 0.00000 -0.00001 -0.00001 3.05936 D26 -0.90495 0.00000 0.00000 0.00020 0.00020 -0.90475 D27 1.23347 0.00000 0.00000 0.00009 0.00009 1.23356 D28 -3.03759 0.00000 0.00000 0.00007 0.00007 -3.03753 D29 -3.05940 0.00000 0.00000 0.00005 0.00005 -3.05936 D30 -0.92099 0.00000 0.00000 -0.00006 -0.00006 -0.92105 D31 1.09114 0.00000 0.00000 -0.00009 -0.00009 1.09105 D32 1.21575 0.00000 0.00000 0.00013 0.00013 1.21588 D33 -2.92902 0.00000 0.00000 0.00002 0.00002 -2.92900 D34 -0.91689 0.00000 0.00000 -0.00001 -0.00001 -0.91690 D35 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D36 -1.80087 0.00001 0.00000 0.00010 0.00010 -1.80077 D37 1.78515 0.00001 0.00000 0.00047 0.00047 1.78562 D38 -1.78544 -0.00001 0.00000 -0.00018 -0.00018 -1.78562 D39 2.69682 0.00000 0.00000 -0.00002 -0.00002 2.69679 D40 -0.00034 0.00001 0.00000 0.00034 0.00034 0.00000 D41 1.80109 -0.00001 0.00000 -0.00032 -0.00032 1.80077 D42 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D43 -2.69699 0.00001 0.00000 0.00020 0.00020 -2.69679 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000720 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-3.977089D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3819 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3818 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1008 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0989 -DE/DX = 0.0 ! ! R8 R(5,11) 2.1191 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0989 -DE/DX = 0.0 ! ! R10 R(8,10) 1.1008 -DE/DX = 0.0 ! ! R11 R(8,14) 2.1194 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1002 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0996 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3829 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0996 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3922 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6448 -DE/DX = 0.0 ! ! A3 A(3,1,5) 121.1849 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.392 -DE/DX = 0.0 ! ! A5 A(1,3,8) 121.1857 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.645 -DE/DX = 0.0 ! ! A7 A(1,5,6) 121.2468 -DE/DX = 0.0 ! ! A8 A(1,5,7) 119.9991 -DE/DX = 0.0 ! ! A9 A(1,5,11) 99.3255 -DE/DX = 0.0 ! ! A10 A(6,5,7) 114.7424 -DE/DX = 0.0 ! ! A11 A(6,5,11) 88.878 -DE/DX = 0.0 ! ! A12 A(7,5,11) 101.6455 -DE/DX = 0.0 ! ! A13 A(3,8,9) 120.0023 -DE/DX = 0.0 ! ! A14 A(3,8,10) 121.2494 -DE/DX = 0.0 ! ! A15 A(3,8,14) 99.3223 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.7465 -DE/DX = 0.0 ! ! A17 A(9,8,14) 101.619 -DE/DX = 0.0 ! ! A18 A(10,8,14) 88.8827 -DE/DX = 0.0 ! ! A19 A(5,11,12) 90.1626 -DE/DX = 0.0 ! ! A20 A(5,11,13) 90.8644 -DE/DX = 0.0 ! ! A21 A(5,11,14) 109.9558 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.2785 -DE/DX = 0.0 ! ! A23 A(12,11,14) 119.9915 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.0056 -DE/DX = 0.0 ! ! A25 A(8,14,11) 109.9289 -DE/DX = 0.0 ! ! A26 A(8,14,15) 90.8706 -DE/DX = 0.0 ! ! A27 A(8,14,16) 90.1584 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.0128 -DE/DX = 0.0 ! ! A29 A(11,14,16) 119.9937 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.2803 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0071 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) -169.8714 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 169.8525 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) -0.0118 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -155.6481 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 0.6388 -DE/DX = 0.0 ! ! D7 D(2,1,5,11) 109.9688 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 34.6173 -DE/DX = 0.0 ! ! D9 D(3,1,5,7) -169.0958 -DE/DX = 0.0 ! ! D10 D(3,1,5,11) -59.7657 -DE/DX = 0.0 ! ! D11 D(1,3,8,9) 169.0806 -DE/DX = 0.0 ! ! D12 D(1,3,8,10) -34.6034 -DE/DX = 0.0 ! ! D13 D(1,3,8,14) 59.7838 -DE/DX = 0.0 ! ! D14 D(4,3,8,9) -0.6587 -DE/DX = 0.0 ! ! D15 D(4,3,8,10) 155.6573 -DE/DX = 0.0 ! ! D16 D(4,3,8,14) -109.9555 -DE/DX = 0.0 ! ! D17 D(1,5,11,12) 174.0385 -DE/DX = 0.0 ! ! D18 D(1,5,11,13) -70.6771 -DE/DX = 0.0 ! ! D19 D(1,5,11,14) 51.8413 -DE/DX = 0.0 ! ! D20 D(6,5,11,12) 52.5346 -DE/DX = 0.0 ! ! D21 D(6,5,11,13) 167.819 -DE/DX = 0.0 ! ! D22 D(6,5,11,14) -69.6627 -DE/DX = 0.0 ! ! D23 D(7,5,11,12) -62.5137 -DE/DX = 0.0 ! ! D24 D(7,5,11,13) 52.7707 -DE/DX = 0.0 ! ! D25 D(7,5,11,14) 175.289 -DE/DX = 0.0 ! ! D26 D(3,8,14,11) -51.8496 -DE/DX = 0.0 ! ! D27 D(3,8,14,15) 70.6725 -DE/DX = 0.0 ! ! D28 D(3,8,14,16) -174.0412 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) -175.2909 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) -52.7687 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 62.5175 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) 69.6576 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) -167.8202 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -52.534 -DE/DX = 0.0 ! ! D35 D(5,11,14,8) 0.0028 -DE/DX = 0.0 ! ! D36 D(5,11,14,15) -103.1825 -DE/DX = 0.0 ! ! D37 D(5,11,14,16) 102.2816 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) -102.2984 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 154.5163 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.0195 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) 103.1949 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0096 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -154.5263 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RAM1|ZDO|C6H10|LH2313|30-Nov-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||diel salder_ts_lh2313||0,1|C,-1.5886745529,-0.705161739,-0.2268653337|H,-2. 1776540849,-1.2303139376,-0.9958741503|C,-1.5933273794,0.6923072194,-0 .2255145917|H,-2.1857041289,1.2150088529,-0.9935878557|C,-0.7120681815 ,-1.41854882,0.5682404422|H,-0.4153792448,-1.0516111206,1.5627349639|H ,-0.5975122112,-2.5019868717,0.424744113|C,-0.7216795619,1.4099746535, 0.5711275178|H,-0.6140982976,2.4943764167,0.4296203235|H,-0.4225456267 ,1.0430450075,1.5648806777|C,1.1221005658,-0.6887055813,-0.2023107075| H,1.6715235915,-1.2376186214,0.5769958332|H,0.9652732567,-1.2382740586 ,-1.1417713845|C,1.117652928,0.6941878032,-0.2010559475|H,0.9571440493 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RECALL BEN FRANKLIN'S APHORISM THAT THE EARLY BIRD GETS THE WORM. I IDENTIFY WITH THE WORM. -- CRAIG JAGGER, MINNEAPOLIS, KS. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 30 15:19:17 2015.