Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6472. 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 02-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3 \Diels_Alder(2)\Exo TS\Exo(1)_TS(1)_aps315.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.18093 -1.29444 1.60048 C -0.23401 0.08574 1.47108 C 0.94047 -1.40399 -0.52084 C 0.43083 -2.06779 0.5926 H -0.71125 -1.7951 2.41111 H 0.36691 -3.15009 0.61603 H 1.23279 -1.9537 -1.41762 H -0.7849 0.68769 2.19445 S -1.65626 0.13468 -0.45244 O -1.92033 1.52275 -0.64706 O -0.83062 -0.80325 -1.22961 C 1.45649 -0.0163 -0.37499 C 0.81217 0.78865 0.69645 C 2.44279 0.43331 -1.16279 C 1.1521 2.05677 0.97142 H 2.86264 1.42687 -1.08321 H 2.89912 -0.15807 -1.94367 H 1.91497 2.60182 0.43617 H 0.68182 2.64158 1.74815 Add virtual bond connecting atoms O11 and C3 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3873 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.41 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0904 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0904 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.4794 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3929 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0917 calculate D2E/DX2 analytically ! ! R8 R(3,11) 2.0 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.4877 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0844 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.4263 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4715 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.487 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.34 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.3414 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0816 calculate D2E/DX2 analytically ! ! R17 R(14,17) 1.0806 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0796 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.08 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.7094 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.4995 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.3786 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 120.4417 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 119.6358 calculate D2E/DX2 analytically ! ! A6 A(8,2,13) 116.2523 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 120.9744 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 95.8787 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 119.5427 calculate D2E/DX2 analytically ! ! A10 A(7,3,11) 95.5812 calculate D2E/DX2 analytically ! ! A11 A(7,3,12) 117.2151 calculate D2E/DX2 analytically ! ! A12 A(11,3,12) 93.5388 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 117.9544 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 120.4225 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 120.9612 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 130.701 calculate D2E/DX2 analytically ! ! A17 A(3,11,9) 120.076 calculate D2E/DX2 analytically ! ! A18 A(3,12,13) 115.1687 calculate D2E/DX2 analytically ! ! A19 A(3,12,14) 120.7069 calculate D2E/DX2 analytically ! ! A20 A(13,12,14) 124.1203 calculate D2E/DX2 analytically ! ! A21 A(2,13,12) 115.2465 calculate D2E/DX2 analytically ! ! A22 A(2,13,15) 121.4029 calculate D2E/DX2 analytically ! ! A23 A(12,13,15) 123.3442 calculate D2E/DX2 analytically ! ! A24 A(12,14,16) 123.4154 calculate D2E/DX2 analytically ! ! A25 A(12,14,17) 123.5075 calculate D2E/DX2 analytically ! ! A26 A(16,14,17) 113.077 calculate D2E/DX2 analytically ! ! A27 A(13,15,18) 123.6918 calculate D2E/DX2 analytically ! ! A28 A(13,15,19) 123.2968 calculate D2E/DX2 analytically ! ! A29 A(18,15,19) 113.0091 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 174.2321 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) -28.1602 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,8) 1.6481 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,13) 159.2559 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -1.2723 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) -172.0375 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) 171.3952 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) 0.6299 calculate D2E/DX2 analytically ! ! D9 D(1,2,13,12) 27.2599 calculate D2E/DX2 analytically ! ! D10 D(1,2,13,15) -151.8471 calculate D2E/DX2 analytically ! ! D11 D(8,2,13,12) -174.2216 calculate D2E/DX2 analytically ! ! D12 D(8,2,13,15) 6.6713 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) -167.1043 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,6) 3.6087 calculate D2E/DX2 analytically ! ! D15 D(11,3,4,1) -66.977 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,6) 103.7361 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,1) 30.474 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,6) -158.8129 calculate D2E/DX2 analytically ! ! D19 D(4,3,11,9) 64.1706 calculate D2E/DX2 analytically ! ! D20 D(7,3,11,9) -173.8306 calculate D2E/DX2 analytically ! ! D21 D(12,3,11,9) -56.0277 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,13) -29.3592 calculate D2E/DX2 analytically ! ! D23 D(4,3,12,14) 149.9397 calculate D2E/DX2 analytically ! ! D24 D(7,3,12,13) 167.5692 calculate D2E/DX2 analytically ! ! D25 D(7,3,12,14) -13.1318 calculate D2E/DX2 analytically ! ! D26 D(11,3,12,13) 69.4417 calculate D2E/DX2 analytically ! ! D27 D(11,3,12,14) -111.2593 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,3) 105.7265 calculate D2E/DX2 analytically ! ! D29 D(3,12,13,2) 0.7779 calculate D2E/DX2 analytically ! ! D30 D(3,12,13,15) 179.8655 calculate D2E/DX2 analytically ! ! D31 D(14,12,13,2) -178.494 calculate D2E/DX2 analytically ! ! D32 D(14,12,13,15) 0.5936 calculate D2E/DX2 analytically ! ! D33 D(3,12,14,16) -178.8836 calculate D2E/DX2 analytically ! ! D34 D(3,12,14,17) 1.2369 calculate D2E/DX2 analytically ! ! D35 D(13,12,14,16) 0.35 calculate D2E/DX2 analytically ! ! D36 D(13,12,14,17) -179.5295 calculate D2E/DX2 analytically ! ! D37 D(2,13,15,18) 179.4614 calculate D2E/DX2 analytically ! ! D38 D(2,13,15,19) -1.131 calculate D2E/DX2 analytically ! ! D39 D(12,13,15,18) 0.4283 calculate D2E/DX2 analytically ! ! D40 D(12,13,15,19) 179.8359 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.180927 -1.294444 1.600480 2 6 0 -0.234013 0.085743 1.471084 3 6 0 0.940468 -1.403993 -0.520839 4 6 0 0.430830 -2.067787 0.592601 5 1 0 -0.711250 -1.795101 2.411113 6 1 0 0.366912 -3.150086 0.616026 7 1 0 1.232790 -1.953699 -1.417617 8 1 0 -0.784898 0.687687 2.194448 9 16 0 -1.656264 0.134683 -0.452435 10 8 0 -1.920328 1.522751 -0.647059 11 8 0 -0.830622 -0.803251 -1.229606 12 6 0 1.456493 -0.016297 -0.374990 13 6 0 0.812173 0.788647 0.696453 14 6 0 2.442789 0.433309 -1.162787 15 6 0 1.152098 2.056773 0.971419 16 1 0 2.862643 1.426870 -1.083210 17 1 0 2.899120 -0.158066 -1.943673 18 1 0 1.914969 2.601817 0.436169 19 1 0 0.681817 2.641578 1.748154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387255 0.000000 3 C 2.401983 2.750723 0.000000 4 C 1.410009 2.418975 1.392875 0.000000 5 H 1.090425 2.156150 3.387843 2.164646 0.000000 6 H 2.170872 3.400415 2.161081 1.084438 2.494144 7 H 3.397370 3.828241 1.091714 2.167287 4.296931 8 H 2.155556 1.090443 3.837290 3.411238 2.493312 9 S 2.904046 2.392722 3.019142 3.209195 3.580087 10 O 4.001691 3.065156 4.094620 4.467288 4.671448 11 O 2.944955 2.905165 2.000000 2.551617 3.775295 12 C 2.866581 2.505237 1.487701 2.489343 3.952926 13 C 2.478463 1.479403 2.511161 2.883648 3.454943 14 C 4.183857 3.771385 2.458606 3.658531 5.261800 15 C 3.661056 2.460880 3.774722 4.204251 4.514612 16 H 4.885802 4.232295 3.467680 4.575444 5.946772 17 H 4.831052 4.640747 2.722702 4.021464 5.888872 18 H 4.574850 3.466958 4.232261 4.902279 5.489109 19 H 4.032171 2.729067 4.645630 4.855555 4.697262 6 7 8 9 10 6 H 0.000000 7 H 2.513323 0.000000 8 H 4.306574 4.908666 0.000000 9 S 4.003068 3.693175 2.840965 0.000000 10 O 5.353714 4.756218 3.171860 1.426303 0.000000 11 O 3.216843 2.369925 3.734854 1.471530 2.633839 12 C 3.462648 2.211479 3.481586 3.117378 3.720968 13 C 3.964637 3.488076 2.191989 2.800142 3.132171 14 C 4.507123 2.688279 4.664086 4.170853 4.526549 15 C 5.277708 4.668821 2.668736 3.688996 3.513467 16 H 5.483120 3.767824 4.959233 4.742167 4.803772 17 H 4.681487 2.505532 5.604581 4.802188 5.266254 18 H 5.959297 4.965342 3.747629 4.430584 4.128834 19 H 5.909674 5.607339 2.483570 4.073542 3.709445 11 12 13 14 15 11 O 0.000000 12 C 2.565260 0.000000 13 C 2.990421 1.486968 0.000000 14 C 3.499824 1.339981 2.498389 0.000000 15 C 4.117697 2.490601 1.341379 2.975963 0.000000 16 H 4.316837 2.135782 2.789078 1.081561 2.746678 17 H 3.851899 2.135893 3.495980 1.080623 4.056521 18 H 4.680552 2.778975 2.138105 2.745484 1.079601 19 H 4.798060 3.488863 2.134577 4.055990 1.080036 16 17 18 19 16 H 0.000000 17 H 1.803815 0.000000 18 H 2.141751 3.774805 0.000000 19 H 3.774671 5.136538 1.800986 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064397 1.320705 1.582317 2 6 0 0.192517 -0.056550 1.476347 3 6 0 -0.980113 1.343660 -0.580550 4 6 0 -0.547384 2.047822 0.540611 5 1 0 0.537521 1.858922 2.404206 6 1 0 -0.539567 3.132194 0.549641 7 1 0 -1.265919 1.865395 -1.495945 8 1 0 0.745581 -0.619499 2.228860 9 16 0 1.687123 -0.058329 -0.392146 10 8 0 2.028664 -1.433486 -0.555349 11 8 0 0.844788 0.825270 -1.213805 12 6 0 -1.429983 -0.066640 -0.432475 13 6 0 -0.786500 -0.822776 0.674439 14 6 0 -2.361625 -0.577024 -1.249238 15 6 0 -1.071592 -2.102866 0.956205 16 1 0 -2.733073 -1.589697 -1.169915 17 1 0 -2.817613 -0.020545 -2.055557 18 1 0 -1.784950 -2.693636 0.401543 19 1 0 -0.601860 -2.652123 1.758792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2904137 1.0629383 0.9104321 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.6442459427 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.964018595261E-02 A.U. after 22 cycles NFock= 21 Conv=0.50D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.13D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.53D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.24D-04 Max=4.74D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.78D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=8.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.28D-06 Max=2.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.63D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.52D-07 Max=1.55D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=2.46D-08 Max=2.40D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.03D-09 Max=4.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16610 -1.10350 -1.07178 -1.01364 -0.98810 Alpha occ. eigenvalues -- -0.89700 -0.84633 -0.76963 -0.74566 -0.71627 Alpha occ. eigenvalues -- -0.63210 -0.60554 -0.59956 -0.57998 -0.54575 Alpha occ. eigenvalues -- -0.53664 -0.52398 -0.51920 -0.50987 -0.49089 Alpha occ. eigenvalues -- -0.47289 -0.45240 -0.44018 -0.43249 -0.42608 Alpha occ. eigenvalues -- -0.40152 -0.37165 -0.35053 -0.30855 Alpha virt. eigenvalues -- -0.03222 -0.01599 0.02220 0.02852 0.04375 Alpha virt. eigenvalues -- 0.08495 0.10040 0.13581 0.13979 0.15364 Alpha virt. eigenvalues -- 0.16697 0.17445 0.18941 0.19671 0.20850 Alpha virt. eigenvalues -- 0.21123 0.21247 0.21549 0.22033 0.22359 Alpha virt. eigenvalues -- 0.22702 0.22847 0.23920 0.27494 0.28555 Alpha virt. eigenvalues -- 0.29062 0.29733 0.32696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.008978 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.336840 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.901505 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.323134 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863554 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834907 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856618 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.834644 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.828344 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.606069 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.617010 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.013399 13 C 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 C 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.928767 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.323104 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.360753 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839176 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.843188 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840731 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.839280 Mulliken charges: 1 1 C -0.008978 2 C -0.336840 3 C 0.098495 4 C -0.323134 5 H 0.136446 6 H 0.165093 7 H 0.143382 8 H 0.165356 9 S 1.171656 10 O -0.606069 11 O -0.617010 12 C -0.013399 13 C 0.071233 14 C -0.323104 15 C -0.360753 16 H 0.160824 17 H 0.156812 18 H 0.159269 19 H 0.160720 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.127468 2 C -0.171483 3 C 0.241877 4 C -0.158041 9 S 1.171656 10 O -0.606069 11 O -0.617010 12 C -0.013399 13 C 0.071233 14 C -0.005469 15 C -0.040764 APT charges: 1 1 C -0.008978 2 C -0.336840 3 C 0.098495 4 C -0.323134 5 H 0.136446 6 H 0.165093 7 H 0.143382 8 H 0.165356 9 S 1.171656 10 O -0.606069 11 O -0.617010 12 C -0.013399 13 C 0.071233 14 C -0.323104 15 C -0.360753 16 H 0.160824 17 H 0.156812 18 H 0.159269 19 H 0.160720 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.127468 2 C -0.171483 3 C 0.241877 4 C -0.158041 9 S 1.171656 10 O -0.606069 11 O -0.617010 12 C -0.013399 13 C 0.071233 14 C -0.005469 15 C -0.040764 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6222 Y= 1.0230 Z= 1.5255 Tot= 1.9392 N-N= 3.476442459427D+02 E-N=-6.237515257931D+02 KE=-3.448209377457D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 67.601 -18.493 122.495 20.488 -5.692 75.403 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 -0.004692878 0.012058019 0.002952866 2 6 0.004230362 -0.005684371 0.005287566 3 6 0.005218995 -0.005775765 0.010246289 4 6 0.004722247 0.002037218 -0.014526811 5 1 -0.000377351 0.000023400 -0.000280137 6 1 -0.000505726 -0.000065302 -0.000295345 7 1 -0.001534252 0.000862202 0.000091562 8 1 -0.000421143 -0.000208981 -0.000849255 9 16 0.008218987 -0.005644289 -0.005581459 10 8 0.000530771 -0.002588149 0.000568149 11 8 -0.007676327 0.007858206 0.005157692 12 6 -0.004576367 -0.001734234 -0.001076641 13 6 -0.003152812 -0.001148255 -0.001686276 14 6 0.000151157 0.000064770 -0.000242908 15 6 -0.000305910 0.000098604 0.000069469 16 1 0.000116097 -0.000131869 0.000123126 17 1 -0.000082288 0.000028360 -0.000032955 18 1 0.000129745 -0.000075480 0.000118284 19 1 0.000006693 0.000025915 -0.000043215 ------------------------------------------------------------------- Cartesian Forces: Max 0.014526811 RMS 0.004160440 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012804261 RMS 0.002437243 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06008 0.00198 0.01040 0.01063 0.01196 Eigenvalues --- 0.01678 0.01803 0.01925 0.01950 0.02069 Eigenvalues --- 0.02399 0.02879 0.03931 0.04368 0.04554 Eigenvalues --- 0.04599 0.06590 0.07597 0.07907 0.08526 Eigenvalues --- 0.08591 0.10037 0.10309 0.10661 0.10772 Eigenvalues --- 0.10835 0.13616 0.14050 0.14687 0.15768 Eigenvalues --- 0.18077 0.19037 0.24057 0.25885 0.26486 Eigenvalues --- 0.26832 0.26920 0.27265 0.27920 0.27993 Eigenvalues --- 0.28101 0.36200 0.36724 0.38958 0.44615 Eigenvalues --- 0.49761 0.53242 0.59419 0.67599 0.75679 Eigenvalues --- 0.76994 Eigenvectors required to have negative eigenvalues: R8 R12 D9 D2 D4 1 -0.78119 0.20198 0.19012 -0.18424 -0.16530 R2 D17 D10 R6 R1 1 -0.15083 0.14539 0.14429 0.14113 0.14032 RFO step: Lambda0=9.218181441D-04 Lambda=-1.21111662D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02939786 RMS(Int)= 0.00002242 Iteration 2 RMS(Cart)= 0.00005616 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62153 -0.00793 0.00000 -0.00033 -0.00033 2.62120 R2 2.66453 0.00831 0.00000 0.00054 0.00054 2.66507 R3 2.06060 -0.00004 0.00000 0.00011 0.00011 2.06071 R4 2.06064 -0.00047 0.00000 0.00018 0.00018 2.06082 R5 2.79567 -0.00206 0.00000 0.00015 0.00015 2.79582 R6 2.63215 -0.01036 0.00000 -0.00139 -0.00139 2.63076 R7 2.06304 -0.00092 0.00000 -0.00023 -0.00023 2.06281 R8 3.77945 -0.00111 0.00000 -0.15971 -0.15971 3.61974 R9 2.81135 -0.00293 0.00000 -0.00061 -0.00061 2.81073 R10 2.04929 0.00009 0.00000 0.00012 0.00012 2.04941 R11 2.69532 -0.00269 0.00000 0.00024 0.00024 2.69557 R12 2.78079 -0.01280 0.00000 -0.00122 -0.00122 2.77956 R13 2.80996 0.00045 0.00000 0.00004 0.00004 2.81000 R14 2.53220 0.00021 0.00000 0.00012 0.00012 2.53232 R15 2.53484 0.00003 0.00000 -0.00001 -0.00001 2.53483 R16 2.04385 -0.00007 0.00000 0.00003 0.00003 2.04388 R17 2.04208 -0.00003 0.00000 0.00003 0.00003 2.04211 R18 2.04015 -0.00001 0.00000 0.00002 0.00002 2.04017 R19 2.04097 -0.00002 0.00000 0.00004 0.00004 2.04101 A1 2.08932 0.00030 0.00000 0.00036 0.00036 2.08968 A2 2.10311 -0.00025 0.00000 -0.00005 -0.00005 2.10306 A3 2.08355 -0.00004 0.00000 -0.00028 -0.00028 2.08327 A4 2.10210 0.00062 0.00000 -0.00002 -0.00002 2.10208 A5 2.08804 -0.00055 0.00000 -0.00052 -0.00052 2.08752 A6 2.02898 0.00064 0.00000 -0.00011 -0.00011 2.02887 A7 2.11140 0.00031 0.00000 0.00056 0.00056 2.11196 A8 1.67340 -0.00136 0.00000 -0.00083 -0.00083 1.67257 A9 2.08641 0.00038 0.00000 0.00088 0.00087 2.08728 A10 1.66821 0.00089 0.00000 -0.00149 -0.00149 1.66671 A11 2.04579 0.00008 0.00000 0.00028 0.00028 2.04607 A12 1.63256 -0.00215 0.00000 -0.00348 -0.00348 1.62908 A13 2.05869 0.00049 0.00000 0.00048 0.00048 2.05917 A14 2.10177 -0.00022 0.00000 -0.00043 -0.00043 2.10134 A15 2.11117 -0.00026 0.00000 0.00005 0.00005 2.11122 A16 2.28116 0.00039 0.00000 -0.00040 -0.00040 2.28076 A17 2.09572 -0.00687 0.00000 -0.00345 -0.00345 2.09227 A18 2.01007 0.00076 0.00000 0.00057 0.00056 2.01064 A19 2.10673 -0.00055 0.00000 -0.00025 -0.00025 2.10648 A20 2.16631 -0.00021 0.00000 -0.00031 -0.00031 2.16599 A21 2.01143 0.00042 0.00000 0.00015 0.00015 2.01158 A22 2.11888 -0.00044 0.00000 -0.00013 -0.00013 2.11875 A23 2.15276 0.00001 0.00000 -0.00003 -0.00003 2.15273 A24 2.15401 0.00002 0.00000 0.00001 0.00001 2.15402 A25 2.15561 -0.00003 0.00000 -0.00002 -0.00002 2.15560 A26 1.97357 0.00001 0.00000 0.00000 0.00000 1.97357 A27 2.15883 -0.00004 0.00000 0.00002 0.00002 2.15885 A28 2.15193 0.00006 0.00000 -0.00001 -0.00001 2.15193 A29 1.97238 -0.00001 0.00000 -0.00002 -0.00002 1.97237 D1 3.04092 -0.00033 0.00000 0.00234 0.00234 3.04326 D2 -0.49149 0.00188 0.00000 0.00040 0.00040 -0.49109 D3 0.02876 -0.00036 0.00000 0.00210 0.00210 0.03087 D4 2.77954 0.00184 0.00000 0.00016 0.00016 2.77970 D5 -0.02221 0.00035 0.00000 0.00112 0.00112 -0.02109 D6 -3.00262 0.00028 0.00000 0.00043 0.00043 -3.00219 D7 2.99141 0.00037 0.00000 0.00137 0.00137 2.99278 D8 0.01099 0.00030 0.00000 0.00067 0.00067 0.01167 D9 0.47578 -0.00195 0.00000 0.00089 0.00089 0.47666 D10 -2.65023 -0.00164 0.00000 0.00161 0.00161 -2.64862 D11 -3.04074 0.00018 0.00000 -0.00095 -0.00095 -3.04169 D12 0.11644 0.00048 0.00000 -0.00023 -0.00023 0.11621 D13 -2.91652 0.00069 0.00000 0.00287 0.00287 -2.91365 D14 0.06298 0.00076 0.00000 0.00352 0.00352 0.06650 D15 -1.16897 0.00095 0.00000 0.00069 0.00069 -1.16828 D16 1.81054 0.00103 0.00000 0.00134 0.00134 1.81188 D17 0.53187 -0.00227 0.00000 -0.00368 -0.00368 0.52819 D18 -2.77181 -0.00220 0.00000 -0.00303 -0.00303 -2.77484 D19 1.11999 -0.00039 0.00000 -0.00098 -0.00097 1.11901 D20 -3.03392 -0.00015 0.00000 -0.00082 -0.00083 -3.03474 D21 -0.97787 -0.00026 0.00000 -0.00121 -0.00121 -0.97908 D22 -0.51242 0.00197 0.00000 0.00489 0.00489 -0.50753 D23 2.61694 0.00178 0.00000 0.00469 0.00469 2.62163 D24 2.92463 -0.00091 0.00000 -0.00147 -0.00147 2.92317 D25 -0.22919 -0.00111 0.00000 -0.00166 -0.00166 -0.23086 D26 1.21199 -0.00079 0.00000 0.00202 0.00202 1.21401 D27 -1.94184 -0.00099 0.00000 0.00183 0.00183 -1.94001 D28 1.84528 -0.00030 0.00000 0.00234 0.00234 1.84762 D29 0.01358 -0.00022 0.00000 -0.00350 -0.00350 0.01008 D30 3.13925 -0.00054 0.00000 -0.00424 -0.00424 3.13501 D31 -3.11531 -0.00001 0.00000 -0.00329 -0.00329 -3.11860 D32 0.01036 -0.00033 0.00000 -0.00404 -0.00404 0.00632 D33 -3.12211 0.00028 0.00000 -0.00003 -0.00003 -3.12214 D34 0.02159 0.00018 0.00000 0.00022 0.00022 0.02181 D35 0.00611 0.00007 0.00000 -0.00024 -0.00024 0.00587 D36 -3.13338 -0.00003 0.00000 0.00001 0.00001 -3.13337 D37 3.13219 -0.00032 0.00000 -0.00045 -0.00045 3.13174 D38 -0.01974 -0.00019 0.00000 -0.00074 -0.00074 -0.02048 D39 0.00747 0.00000 0.00000 0.00033 0.00033 0.00781 D40 3.13873 0.00014 0.00000 0.00004 0.00004 3.13877 Item Value Threshold Converged? Maximum Force 0.012804 0.000450 NO RMS Force 0.002437 0.000300 NO Maximum Displacement 0.136659 0.001800 NO RMS Displacement 0.029396 0.001200 NO Predicted change in Energy=-1.441147D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.195360 -1.290193 1.594296 2 6 0 -0.247236 0.089936 1.465684 3 6 0 0.928907 -1.401205 -0.525380 4 6 0 0.416587 -2.064010 0.586496 5 1 0 -0.726586 -1.790858 2.404410 6 1 0 0.351014 -3.146275 0.609746 7 1 0 1.219098 -1.950325 -1.423058 8 1 0 -0.796445 0.692110 2.190272 9 16 0 -1.586494 0.116029 -0.423288 10 8 0 -1.848011 1.505104 -0.615084 11 8 0 -0.765832 -0.821852 -1.204561 12 6 0 1.443317 -0.013149 -0.380567 13 6 0 0.800237 0.791770 0.691668 14 6 0 2.427961 0.437256 -1.170084 15 6 0 1.142811 2.058783 0.968456 16 1 0 2.846869 1.431312 -1.091535 17 1 0 2.883575 -0.153859 -1.951604 18 1 0 1.906917 2.602979 0.434081 19 1 0 0.673469 2.643588 1.745786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387079 0.000000 3 C 2.401943 2.751572 0.000000 4 C 1.410295 2.419321 1.392139 0.000000 5 H 1.090483 2.156008 3.387649 2.164779 0.000000 6 H 2.170922 3.400528 2.160496 1.084499 2.493832 7 H 3.397189 3.828528 1.091590 2.166854 4.296584 8 H 2.155462 1.090538 3.838435 3.411707 2.493165 9 S 2.825484 2.315709 2.939331 3.128030 3.517320 10 O 3.927633 2.982411 4.020691 4.394403 4.608504 11 O 2.894543 2.868886 1.915484 2.479709 3.737002 12 C 2.866390 2.505442 1.487377 2.489060 3.952826 13 C 2.478007 1.479483 2.511354 2.883353 3.454655 14 C 4.184218 3.771548 2.458199 3.658897 5.262382 15 C 3.660330 2.460858 3.774761 4.203655 4.514017 16 H 4.886249 4.232273 3.467313 4.575951 5.947570 17 H 4.831615 4.641042 2.722262 4.022021 5.889643 18 H 4.574107 3.466982 4.232087 4.901541 5.488474 19 H 4.031432 2.728973 4.645836 4.855041 4.696622 6 7 8 9 10 6 H 0.000000 7 H 2.513198 0.000000 8 H 4.306731 4.909280 0.000000 9 S 3.932394 3.625011 2.790474 0.000000 10 O 5.288786 4.690413 3.104315 1.426432 0.000000 11 O 3.153094 2.293717 3.717245 1.470882 2.633120 12 C 3.462706 2.211270 3.481830 3.032865 3.632208 13 C 3.964431 3.488064 2.192063 2.719602 3.038036 14 C 4.508126 2.688101 4.664090 4.095942 4.442101 15 C 5.277144 4.668844 2.668584 3.627720 3.429165 16 H 5.484337 3.767627 4.958872 4.672390 4.719571 17 H 4.682834 2.505420 5.604761 4.731819 5.189061 18 H 5.958659 4.965343 3.747505 4.373091 4.050377 19 H 5.909068 5.607434 2.483240 4.025031 3.636992 11 12 13 14 15 11 O 0.000000 12 C 2.492651 0.000000 13 C 2.941433 1.486988 0.000000 14 C 3.433199 1.340046 2.498256 0.000000 15 C 4.082031 2.490596 1.341377 2.975620 0.000000 16 H 4.259241 2.135860 2.788822 1.081574 2.746105 17 H 3.784503 2.135954 3.495912 1.080637 4.056205 18 H 4.643081 2.778974 2.138123 2.745030 1.079613 19 H 4.773406 3.488881 2.134588 4.055667 1.080056 16 17 18 19 16 H 0.000000 17 H 1.803839 0.000000 18 H 2.140985 3.774323 0.000000 19 H 3.774078 5.136241 1.801003 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.235593 1.278249 1.584608 2 6 0 0.282430 -0.101757 1.452782 3 6 0 -0.900852 1.397236 -0.528131 4 6 0 -0.379909 2.056092 0.582085 5 1 0 0.773153 1.775549 2.392614 6 1 0 -0.310847 3.138097 0.607227 7 1 0 -1.194649 1.949155 -1.422914 8 1 0 0.834050 -0.707162 2.172832 9 16 0 1.610397 -0.127966 -0.444144 10 8 0 1.866469 -1.517431 -0.640413 11 8 0 0.788034 0.814101 -1.218561 12 6 0 -1.418694 0.010468 -0.383198 13 6 0 -0.771775 -0.798708 0.683509 14 6 0 -2.409384 -0.435216 -1.167813 15 6 0 -1.116629 -2.065244 0.959651 16 1 0 -2.830898 -1.428140 -1.088878 17 1 0 -2.867783 0.158962 -1.945373 18 1 0 -1.885566 -2.605942 0.428668 19 1 0 -0.644508 -2.653146 1.732952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2960496 1.1066417 0.9397160 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.7762581737 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Exo TS\Exo(1)_TS(1)_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999367 -0.008482 -0.021850 0.026768 Ang= -4.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.955062507188E-02 A.U. after 15 cycles NFock= 14 Conv=0.99D-08 -V/T= 1.0003 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 0.000452176 -0.001246772 -0.000069482 2 6 -0.000070019 0.000420823 -0.000218600 3 6 -0.000513926 0.000618708 -0.001163466 4 6 -0.000457355 -0.000325887 0.001492602 5 1 0.000028624 -0.000004993 0.000000808 6 1 0.000027832 -0.000010035 0.000038356 7 1 0.000270886 -0.000135924 0.000001366 8 1 -0.000016393 0.000029216 0.000042836 9 16 -0.001481834 0.000795816 0.000139413 10 8 -0.000093347 0.000251432 -0.000095891 11 8 0.000736526 -0.000831153 -0.000464039 12 6 0.000643641 0.000226077 0.000111594 13 6 0.000498589 0.000196782 0.000174989 14 6 -0.000018699 0.000019405 0.000023853 15 6 0.000009895 -0.000011068 0.000000350 16 1 -0.000017062 0.000004954 -0.000019480 17 1 0.000005841 -0.000001194 0.000013060 18 1 -0.000006650 0.000005686 -0.000013536 19 1 0.000001276 -0.000001873 0.000005267 ------------------------------------------------------------------- Cartesian Forces: Max 0.001492602 RMS 0.000455226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003063862 RMS 0.000477643 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.06360 0.00198 0.01043 0.01062 0.01192 Eigenvalues --- 0.01667 0.01783 0.01923 0.01941 0.02052 Eigenvalues --- 0.02399 0.02874 0.04012 0.04382 0.04576 Eigenvalues --- 0.04621 0.06597 0.07594 0.07881 0.08526 Eigenvalues --- 0.08591 0.10039 0.10313 0.10661 0.10771 Eigenvalues --- 0.10835 0.13616 0.14058 0.14689 0.15770 Eigenvalues --- 0.18082 0.19035 0.23931 0.25884 0.26484 Eigenvalues --- 0.26832 0.26920 0.27267 0.27920 0.27992 Eigenvalues --- 0.28101 0.36216 0.36747 0.38958 0.44631 Eigenvalues --- 0.49922 0.53253 0.59908 0.68607 0.75682 Eigenvalues --- 0.77014 Eigenvectors required to have negative eigenvalues: R8 R12 D9 D2 D4 1 0.78548 -0.20740 -0.18792 0.18159 0.16278 R2 D17 R6 D10 R1 1 0.15284 -0.14902 -0.14691 -0.14268 -0.14062 RFO step: Lambda0=9.629877994D-08 Lambda=-3.97116998D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00481324 RMS(Int)= 0.00000745 Iteration 2 RMS(Cart)= 0.00001034 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62120 0.00079 0.00000 0.00008 0.00008 2.62128 R2 2.66507 -0.00077 0.00000 -0.00042 -0.00042 2.66466 R3 2.06071 -0.00001 0.00000 -0.00014 -0.00014 2.06057 R4 2.06082 0.00005 0.00000 -0.00030 -0.00030 2.06052 R5 2.79582 0.00036 0.00000 -0.00024 -0.00024 2.79558 R6 2.63076 0.00127 0.00000 0.00153 0.00153 2.63229 R7 2.06281 0.00014 0.00000 0.00029 0.00029 2.06310 R8 3.61974 0.00096 0.00000 0.00067 0.00067 3.62041 R9 2.81073 0.00045 0.00000 0.00076 0.00076 2.81150 R10 2.04941 0.00001 0.00000 -0.00017 -0.00017 2.04923 R11 2.69557 0.00027 0.00000 -0.00044 -0.00044 2.69512 R12 2.77956 0.00157 0.00000 0.00113 0.00113 2.78069 R13 2.81000 -0.00001 0.00000 0.00001 0.00001 2.81001 R14 2.53232 -0.00002 0.00000 -0.00015 -0.00015 2.53217 R15 2.53483 -0.00001 0.00000 0.00001 0.00001 2.53484 R16 2.04388 0.00000 0.00000 -0.00003 -0.00003 2.04384 R17 2.04211 -0.00001 0.00000 -0.00004 -0.00004 2.04207 R18 2.04017 0.00000 0.00000 -0.00003 -0.00003 2.04014 R19 2.04101 0.00000 0.00000 -0.00006 -0.00006 2.04095 A1 2.08968 -0.00011 0.00000 -0.00044 -0.00044 2.08924 A2 2.10306 0.00009 0.00000 0.00016 0.00016 2.10322 A3 2.08327 0.00003 0.00000 0.00024 0.00024 2.08352 A4 2.10208 -0.00009 0.00000 0.00024 0.00024 2.10232 A5 2.08752 0.00012 0.00000 0.00065 0.00065 2.08817 A6 2.02887 -0.00009 0.00000 0.00021 0.00020 2.02908 A7 2.11196 -0.00002 0.00000 -0.00078 -0.00079 2.11117 A8 1.67257 0.00044 0.00000 0.00143 0.00143 1.67399 A9 2.08728 -0.00019 0.00000 -0.00092 -0.00093 2.08635 A10 1.66671 -0.00062 0.00000 0.00133 0.00133 1.66804 A11 2.04607 0.00005 0.00000 -0.00034 -0.00035 2.04572 A12 1.62908 0.00072 0.00000 0.00425 0.00425 1.63333 A13 2.05917 0.00007 0.00000 -0.00055 -0.00055 2.05862 A14 2.10134 -0.00001 0.00000 0.00045 0.00045 2.10179 A15 2.11122 -0.00004 0.00000 -0.00001 -0.00001 2.11121 A16 2.28076 -0.00006 0.00000 0.00078 0.00078 2.28154 A17 2.09227 0.00306 0.00000 0.00607 0.00607 2.09835 A18 2.01064 -0.00005 0.00000 -0.00071 -0.00071 2.00993 A19 2.10648 0.00006 0.00000 0.00035 0.00035 2.10683 A20 2.16599 -0.00001 0.00000 0.00036 0.00036 2.16636 A21 2.01158 -0.00003 0.00000 -0.00014 -0.00014 2.01144 A22 2.11875 0.00003 0.00000 0.00013 0.00013 2.11888 A23 2.15273 0.00001 0.00000 0.00002 0.00002 2.15275 A24 2.15402 0.00000 0.00000 -0.00002 -0.00002 2.15400 A25 2.15560 0.00000 0.00000 0.00001 0.00001 2.15561 A26 1.97357 0.00000 0.00000 0.00001 0.00001 1.97357 A27 2.15885 0.00000 0.00000 -0.00002 -0.00002 2.15883 A28 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A29 1.97237 0.00000 0.00000 0.00002 0.00002 1.97239 D1 3.04326 0.00005 0.00000 -0.00339 -0.00339 3.03987 D2 -0.49109 -0.00012 0.00000 -0.00014 -0.00014 -0.49123 D3 0.03087 -0.00004 0.00000 -0.00309 -0.00309 0.02777 D4 2.77970 -0.00021 0.00000 0.00015 0.00015 2.77986 D5 -0.02109 -0.00014 0.00000 -0.00199 -0.00199 -0.02307 D6 -3.00219 -0.00026 0.00000 -0.00115 -0.00115 -3.00334 D7 2.99278 -0.00005 0.00000 -0.00228 -0.00228 2.99049 D8 0.01167 -0.00017 0.00000 -0.00145 -0.00145 0.01022 D9 0.47666 0.00015 0.00000 -0.00040 -0.00040 0.47626 D10 -2.64862 0.00019 0.00000 -0.00090 -0.00090 -2.64953 D11 -3.04169 -0.00001 0.00000 0.00272 0.00272 -3.03897 D12 0.11621 0.00002 0.00000 0.00221 0.00221 0.11843 D13 -2.91365 -0.00029 0.00000 -0.00351 -0.00350 -2.91716 D14 0.06650 -0.00017 0.00000 -0.00430 -0.00430 0.06220 D15 -1.16828 -0.00074 0.00000 -0.00120 -0.00120 -1.16947 D16 1.81188 -0.00062 0.00000 -0.00200 -0.00200 1.80988 D17 0.52819 0.00032 0.00000 0.00441 0.00441 0.53260 D18 -2.77484 0.00044 0.00000 0.00362 0.00361 -2.77123 D19 1.11901 0.00011 0.00000 0.00205 0.00205 1.12107 D20 -3.03474 0.00006 0.00000 0.00175 0.00175 -3.03300 D21 -0.97908 0.00013 0.00000 0.00215 0.00215 -0.97693 D22 -0.50753 -0.00027 0.00000 -0.00488 -0.00487 -0.51240 D23 2.62163 -0.00033 0.00000 -0.00443 -0.00443 2.61720 D24 2.92317 0.00033 0.00000 0.00282 0.00282 2.92599 D25 -0.23086 0.00026 0.00000 0.00326 0.00326 -0.22760 D26 1.21401 0.00064 0.00000 -0.00088 -0.00088 1.21313 D27 -1.94001 0.00058 0.00000 -0.00044 -0.00044 -1.94045 D28 1.84762 0.00015 0.00000 -0.00382 -0.00382 1.84380 D29 0.01008 0.00013 0.00000 0.00297 0.00297 0.01305 D30 3.13501 0.00009 0.00000 0.00349 0.00349 3.13850 D31 -3.11860 0.00020 0.00000 0.00251 0.00251 -3.11609 D32 0.00632 0.00016 0.00000 0.00303 0.00303 0.00936 D33 -3.12214 0.00001 0.00000 -0.00015 -0.00015 -3.12229 D34 0.02181 0.00002 0.00000 -0.00048 -0.00048 0.02134 D35 0.00587 -0.00006 0.00000 0.00033 0.00033 0.00619 D36 -3.13337 -0.00005 0.00000 0.00000 0.00000 -3.13337 D37 3.13174 -0.00001 0.00000 0.00021 0.00021 3.13195 D38 -0.02048 -0.00002 0.00000 0.00066 0.00066 -0.01982 D39 0.00781 0.00003 0.00000 -0.00034 -0.00034 0.00747 D40 3.13877 0.00002 0.00000 0.00012 0.00012 3.13888 Item Value Threshold Converged? Maximum Force 0.003064 0.000450 NO RMS Force 0.000478 0.000300 NO Maximum Displacement 0.022646 0.001800 NO RMS Displacement 0.004815 0.001200 NO Predicted change in Energy=-1.981380D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192716 -1.290648 1.596097 2 6 0 -0.243895 0.089612 1.468146 3 6 0 0.926292 -1.399471 -0.526592 4 6 0 0.417363 -2.063788 0.586954 5 1 0 -0.723262 -1.791466 2.406463 6 1 0 0.352526 -3.146020 0.609589 7 1 0 1.217708 -1.948986 -1.423819 8 1 0 -0.794196 0.691693 2.191744 9 16 0 -1.596936 0.116466 -0.430038 10 8 0 -1.859995 1.504451 -0.625839 11 8 0 -0.770132 -0.822521 -1.204604 12 6 0 1.444377 -0.012541 -0.379950 13 6 0 0.802524 0.791913 0.693373 14 6 0 2.429923 0.436840 -1.168791 15 6 0 1.144963 2.059019 0.969925 16 1 0 2.851007 1.429839 -1.088763 17 1 0 2.884400 -0.154191 -1.951010 18 1 0 1.908263 2.603521 0.434749 19 1 0 0.676584 2.643416 1.748098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387123 0.000000 3 C 2.402047 2.750579 0.000000 4 C 1.410075 2.418862 1.392950 0.000000 5 H 1.090408 2.156082 3.387846 2.164671 0.000000 6 H 2.170919 3.400316 2.161145 1.084408 2.494171 7 H 3.397440 3.828267 1.091745 2.167242 4.296887 8 H 2.155516 1.090379 3.836978 3.411144 2.493434 9 S 2.838490 2.331210 2.945177 3.137703 3.528349 10 O 3.940736 2.999720 4.025669 4.403357 4.620616 11 O 2.897668 2.872717 1.915837 2.482049 3.739099 12 C 2.866774 2.505226 1.487780 2.489433 3.953142 13 C 2.478402 1.479355 2.511135 2.883523 3.454931 14 C 4.184144 3.771380 2.458732 3.658713 5.262164 15 C 3.660840 2.460836 3.774723 4.203999 4.514437 16 H 4.886080 4.232305 3.467789 4.575596 5.947168 17 H 4.831371 4.640722 2.722843 4.021703 5.889267 18 H 4.574647 3.466905 4.232303 4.902012 5.488943 19 H 4.031830 2.729024 4.645590 4.855227 4.696935 6 7 8 9 10 6 H 0.000000 7 H 2.513201 0.000000 8 H 4.306533 4.908487 0.000000 9 S 3.940183 3.629864 2.801610 0.000000 10 O 5.296075 4.694173 3.120141 1.426198 0.000000 11 O 3.154411 2.295319 3.718683 1.471480 2.633926 12 C 3.462660 2.211529 3.481489 3.044460 3.644256 13 C 3.964447 3.488181 2.191957 2.734170 3.055657 14 C 4.507228 2.688247 4.664021 4.106579 4.453985 15 C 5.277332 4.668984 2.668850 3.640249 3.447286 16 H 5.483183 3.767809 4.959243 4.684342 4.734280 17 H 4.681677 2.505411 5.604463 4.740146 5.197735 18 H 5.958868 4.965527 3.747720 4.384030 4.066026 19 H 5.909212 5.607498 2.483796 4.037158 3.656097 11 12 13 14 15 11 O 0.000000 12 C 2.498034 0.000000 13 C 2.946517 1.486992 0.000000 14 C 3.439132 1.339969 2.498432 0.000000 15 C 4.086495 2.490617 1.341381 2.976020 0.000000 16 H 4.266052 2.135763 2.789129 1.081556 2.746753 17 H 3.789379 2.135875 3.496010 1.080617 4.056576 18 H 4.647477 2.778976 2.138099 2.745537 1.079595 19 H 4.777464 3.488869 2.134565 4.056035 1.080024 16 17 18 19 16 H 0.000000 17 H 1.803811 0.000000 18 H 2.141818 3.774873 0.000000 19 H 3.774740 5.136580 1.800975 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.213316 1.283333 1.586698 2 6 0 0.264425 -0.096988 1.459374 3 6 0 -0.899954 1.391735 -0.539028 4 6 0 -0.393818 2.056297 0.575644 5 1 0 0.741834 1.784281 2.398308 6 1 0 -0.328717 3.138517 0.598070 7 1 0 -1.188794 1.941018 -1.437229 8 1 0 0.812600 -0.698975 2.184662 9 16 0 1.622551 -0.124922 -0.435158 10 8 0 1.885718 -1.513055 -0.629759 11 8 0 0.798113 0.814037 -1.212276 12 6 0 -1.418847 0.005013 -0.393285 13 6 0 -0.780120 -0.799252 0.682044 14 6 0 -2.402405 -0.444355 -1.184612 15 6 0 -1.123681 -2.066156 0.958125 16 1 0 -2.824001 -1.437199 -1.105362 17 1 0 -2.854602 0.146533 -1.968258 18 1 0 -1.885704 -2.610621 0.421093 19 1 0 -0.657569 -2.650417 1.737760 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2948743 1.1001923 0.9359163 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5018829848 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Exo TS\Exo(1)_TS(1)_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000999 0.004078 -0.001569 Ang= 0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953772329916E-02 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 1.0003 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 -0.000082786 0.000167230 -0.000066602 2 6 -0.000029706 -0.000001865 -0.000048463 3 6 0.000154365 -0.000090383 0.000122936 4 6 0.000034367 0.000012259 -0.000077874 5 1 -0.000002237 0.000000351 -0.000000504 6 1 -0.000000552 0.000002959 -0.000001913 7 1 0.000006316 0.000001688 -0.000000265 8 1 -0.000001469 -0.000010802 -0.000025786 9 16 0.000372954 -0.000058817 0.000203830 10 8 0.000032276 -0.000064210 0.000048704 11 8 -0.000262431 0.000100420 -0.000116033 12 6 -0.000059102 0.000002029 0.000006527 13 6 -0.000158752 -0.000059435 -0.000041886 14 6 0.000002021 -0.000006402 0.000003623 15 6 -0.000009493 0.000007288 -0.000009878 16 1 0.000001986 0.000000408 0.000002177 17 1 0.000000232 -0.000000340 -0.000001256 18 1 0.000000494 -0.000001387 0.000004034 19 1 0.000001517 -0.000000991 -0.000001372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372954 RMS 0.000085456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001360762 RMS 0.000175557 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06815 -0.00828 0.00536 0.01060 0.01164 Eigenvalues --- 0.01391 0.01698 0.01904 0.01929 0.02038 Eigenvalues --- 0.02408 0.02887 0.03677 0.04342 0.04509 Eigenvalues --- 0.04595 0.06583 0.07609 0.08041 0.08526 Eigenvalues --- 0.08591 0.10041 0.10309 0.10661 0.10773 Eigenvalues --- 0.10836 0.13618 0.14047 0.14688 0.15778 Eigenvalues --- 0.18083 0.19072 0.25830 0.26265 0.26735 Eigenvalues --- 0.26837 0.26946 0.27372 0.27920 0.28011 Eigenvalues --- 0.28124 0.36202 0.36766 0.38964 0.44694 Eigenvalues --- 0.50213 0.53244 0.61414 0.73843 0.75755 Eigenvalues --- 0.77319 Eigenvectors required to have negative eigenvalues: R8 R12 D17 D22 D2 1 0.76302 -0.19915 -0.18672 0.17792 0.16646 D9 D18 R2 R6 D4 1 -0.16231 -0.15150 0.14679 -0.14515 0.14420 RFO step: Lambda0=6.592430013D-07 Lambda=-8.28506210D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12794511 RMS(Int)= 0.00673411 Iteration 2 RMS(Cart)= 0.01236324 RMS(Int)= 0.00191067 Iteration 3 RMS(Cart)= 0.00007520 RMS(Int)= 0.00191018 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00191018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62128 -0.00009 0.00000 -0.02393 -0.02321 2.59808 R2 2.66466 0.00006 0.00000 0.02495 0.02590 2.69056 R3 2.06057 0.00000 0.00000 -0.00022 -0.00022 2.06035 R4 2.06052 -0.00002 0.00000 -0.00373 -0.00373 2.05678 R5 2.79558 -0.00011 0.00000 -0.01087 -0.01087 2.78470 R6 2.63229 -0.00011 0.00000 -0.01636 -0.01614 2.61616 R7 2.06310 0.00000 0.00000 -0.00024 -0.00024 2.06286 R8 3.62041 -0.00018 0.00000 0.10209 0.10209 3.72249 R9 2.81150 -0.00005 0.00000 -0.00011 -0.00097 2.81053 R10 2.04923 0.00000 0.00000 -0.00164 -0.00164 2.04759 R11 2.69512 -0.00008 0.00000 -0.00891 -0.00891 2.68621 R12 2.78069 -0.00017 0.00000 -0.03335 -0.03335 2.74735 R13 2.81001 -0.00002 0.00000 0.00069 -0.00023 2.80977 R14 2.53217 0.00000 0.00000 -0.00098 -0.00098 2.53120 R15 2.53484 0.00000 0.00000 0.00166 0.00166 2.53650 R16 2.04384 0.00000 0.00000 -0.00042 -0.00042 2.04342 R17 2.04207 0.00000 0.00000 -0.00039 -0.00039 2.04169 R18 2.04014 0.00000 0.00000 0.00011 0.00011 2.04024 R19 2.04095 0.00000 0.00000 0.00036 0.00036 2.04130 A1 2.08924 0.00004 0.00000 0.00678 0.00738 2.09662 A2 2.10322 -0.00003 0.00000 0.00247 0.00221 2.10543 A3 2.08352 -0.00002 0.00000 -0.00887 -0.00914 2.07438 A4 2.10232 0.00000 0.00000 0.02538 0.01895 2.12128 A5 2.08817 0.00001 0.00000 0.02548 0.01805 2.10621 A6 2.02908 0.00000 0.00000 0.02035 0.01395 2.04303 A7 2.11117 0.00000 0.00000 -0.00522 -0.01012 2.10105 A8 1.67399 -0.00020 0.00000 -0.00583 -0.00407 1.66992 A9 2.08635 0.00008 0.00000 -0.02946 -0.03531 2.05105 A10 1.66804 0.00033 0.00000 0.09676 0.09688 1.76492 A11 2.04572 -0.00004 0.00000 -0.01739 -0.02420 2.02151 A12 1.63333 -0.00027 0.00000 0.08373 0.08393 1.71726 A13 2.05862 -0.00008 0.00000 -0.00733 -0.00724 2.05138 A14 2.10179 0.00002 0.00000 -0.00775 -0.00786 2.09392 A15 2.11121 0.00005 0.00000 0.01022 0.00982 2.12103 A16 2.28154 0.00006 0.00000 0.04160 0.04160 2.32314 A17 2.09835 -0.00136 0.00000 -0.05405 -0.05405 2.04429 A18 2.00993 -0.00003 0.00000 0.00038 -0.00362 2.00632 A19 2.10683 0.00001 0.00000 -0.00220 -0.00044 2.10639 A20 2.16636 0.00002 0.00000 0.00147 0.00326 2.16962 A21 2.01144 0.00001 0.00000 0.00205 -0.00076 2.01068 A22 2.11888 -0.00001 0.00000 0.00138 0.00268 2.12156 A23 2.15275 -0.00001 0.00000 -0.00313 -0.00182 2.15094 A24 2.15400 0.00000 0.00000 -0.00040 -0.00043 2.15357 A25 2.15561 0.00000 0.00000 0.00102 0.00099 2.15660 A26 1.97357 0.00000 0.00000 -0.00059 -0.00062 1.97295 A27 2.15883 0.00000 0.00000 0.00005 0.00004 2.15887 A28 2.15193 0.00000 0.00000 -0.00073 -0.00074 2.15119 A29 1.97239 0.00000 0.00000 0.00073 0.00073 1.97312 D1 3.03987 -0.00003 0.00000 -0.12257 -0.12244 2.91743 D2 -0.49123 0.00000 0.00000 0.09072 0.09171 -0.39952 D3 0.02777 0.00002 0.00000 -0.12540 -0.12585 -0.09807 D4 2.77986 0.00005 0.00000 0.08790 0.08830 2.86816 D5 -0.02307 0.00004 0.00000 -0.05357 -0.05379 -0.07686 D6 -3.00334 0.00011 0.00000 -0.02101 -0.02191 -3.02525 D7 2.99049 0.00000 0.00000 -0.04994 -0.04962 2.94088 D8 0.01022 0.00007 0.00000 -0.01739 -0.01774 -0.00751 D9 0.47626 0.00000 0.00000 -0.16544 -0.16521 0.31105 D10 -2.64953 -0.00004 0.00000 -0.18584 -0.18595 -2.83548 D11 -3.03897 0.00002 0.00000 0.04019 0.04068 -2.99829 D12 0.11843 -0.00001 0.00000 0.01980 0.01994 0.13837 D13 -2.91716 0.00009 0.00000 -0.11468 -0.11515 -3.03231 D14 0.06220 0.00002 0.00000 -0.14917 -0.14930 -0.08710 D15 -1.16947 0.00036 0.00000 -0.00476 -0.00509 -1.17456 D16 1.80988 0.00028 0.00000 -0.03925 -0.03924 1.77064 D17 0.53260 -0.00006 0.00000 0.08395 0.08254 0.61515 D18 -2.77123 -0.00013 0.00000 0.04946 0.04839 -2.72283 D19 1.12107 -0.00005 0.00000 0.10525 0.10448 1.22555 D20 -3.03300 -0.00003 0.00000 0.11658 0.11366 -2.91934 D21 -0.97693 -0.00007 0.00000 0.12281 0.12649 -0.85044 D22 -0.51240 0.00004 0.00000 -0.16102 -0.15990 -0.67230 D23 2.61720 0.00010 0.00000 -0.19198 -0.19072 2.42648 D24 2.92599 -0.00011 0.00000 0.02805 0.02626 2.95224 D25 -0.22760 -0.00006 0.00000 -0.00291 -0.00457 -0.23216 D26 1.21313 -0.00033 0.00000 -0.12341 -0.12384 1.08929 D27 -1.94045 -0.00028 0.00000 -0.15437 -0.15467 -2.09512 D28 1.84380 -0.00008 0.00000 -0.14574 -0.14574 1.69806 D29 0.01305 -0.00004 0.00000 0.19336 0.19296 0.20601 D30 3.13850 0.00000 0.00000 0.21425 0.21413 -2.93055 D31 -3.11609 -0.00009 0.00000 0.22554 0.22508 -2.89101 D32 0.00936 -0.00006 0.00000 0.24643 0.24626 0.25561 D33 -3.12229 -0.00003 0.00000 0.03958 0.03959 -3.08270 D34 0.02134 -0.00003 0.00000 0.02413 0.02414 0.04548 D35 0.00619 0.00003 0.00000 0.00572 0.00570 0.01189 D36 -3.13337 0.00003 0.00000 -0.00973 -0.00975 3.14007 D37 3.13195 0.00002 0.00000 0.01893 0.01908 -3.13215 D38 -0.01982 0.00002 0.00000 0.02482 0.02498 0.00516 D39 0.00747 -0.00002 0.00000 -0.00321 -0.00337 0.00411 D40 3.13888 -0.00002 0.00000 0.00268 0.00253 3.14141 Item Value Threshold Converged? Maximum Force 0.001361 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.381709 0.001800 NO RMS Displacement 0.131939 0.001200 NO Predicted change in Energy=-2.378917D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.135230 -1.313359 1.591836 2 6 0 -0.160973 0.059883 1.530701 3 6 0 0.855898 -1.369349 -0.594654 4 6 0 0.430292 -2.065787 0.523570 5 1 0 -0.647555 -1.843373 2.395166 6 1 0 0.353223 -3.146581 0.522544 7 1 0 1.201738 -1.905466 -1.480434 8 1 0 -0.761413 0.649368 2.221064 9 16 0 -1.619017 0.186629 -0.350664 10 8 0 -1.758305 1.597674 -0.451470 11 8 0 -0.942027 -0.805864 -1.169366 12 6 0 1.447692 -0.021752 -0.380804 13 6 0 0.789008 0.792294 0.674773 14 6 0 2.525783 0.369084 -1.072973 15 6 0 1.024696 2.102304 0.847946 16 1 0 3.022813 1.316423 -0.915513 17 1 0 2.995725 -0.233172 -1.836998 18 1 0 1.706271 2.674214 0.236375 19 1 0 0.546178 2.693969 1.614634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374843 0.000000 3 C 2.401294 2.755697 0.000000 4 C 1.423782 2.425361 1.384410 0.000000 5 H 1.090289 2.146264 3.379955 2.171196 0.000000 6 H 2.177769 3.400322 2.158557 1.083539 2.491310 7 H 3.402487 3.845323 1.091619 2.153338 4.294650 8 H 2.154142 1.088403 3.823504 3.416681 2.501406 9 S 2.867908 2.383588 2.933565 3.168174 3.550244 10 O 3.909422 2.974100 3.956992 4.377397 4.601946 11 O 2.921081 2.941075 1.969859 2.517279 3.724115 12 C 2.839930 2.499663 1.487269 2.455824 3.926114 13 C 2.475681 1.473601 2.507712 2.884470 3.459799 14 C 4.124659 3.754115 2.457530 3.587287 5.195482 15 C 3.683144 2.458342 3.763238 4.222738 4.556170 16 H 4.814124 4.207059 3.465810 4.497941 5.866559 17 H 4.767241 4.625150 2.722714 3.938554 5.811837 18 H 4.596645 3.463612 4.214754 4.917135 5.532583 19 H 4.064912 2.728647 4.635454 4.884580 4.756228 6 7 8 9 10 6 H 0.000000 7 H 2.504449 0.000000 8 H 4.305417 4.907364 0.000000 9 S 3.970203 3.689160 2.750164 0.000000 10 O 5.283485 4.700278 3.005914 1.421482 0.000000 11 O 3.165310 2.429324 3.693960 1.453833 2.637931 12 C 3.431975 2.195008 3.478543 3.073928 3.592486 13 C 3.965831 3.477524 2.194367 2.686436 2.899287 14 C 4.430078 2.663212 4.662069 4.211221 4.499901 15 C 5.301656 4.638417 2.680795 3.477887 3.112592 16 H 5.395658 3.743797 4.960186 4.810621 4.811812 17 H 4.586742 2.478325 5.600252 4.866340 5.279440 18 H 5.982833 4.916855 3.758784 4.194072 3.692609 19 H 5.944907 5.582473 2.501588 3.851912 3.283488 11 12 13 14 15 11 O 0.000000 12 C 2.635796 0.000000 13 C 2.991896 1.486869 0.000000 14 C 3.662718 1.339452 2.500022 0.000000 15 C 4.049072 2.490053 1.342261 2.991194 0.000000 16 H 4.504276 2.134861 2.791703 1.081334 2.778465 17 H 4.034798 2.135792 3.497167 1.080413 4.067963 18 H 4.593532 2.777770 2.138969 2.774818 1.079651 19 H 4.713199 3.488501 2.135105 4.067819 1.080212 16 17 18 19 16 H 0.000000 17 H 1.803084 0.000000 18 H 2.214436 3.796638 0.000000 19 H 3.799079 5.146086 1.801612 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022995 1.314270 1.573500 2 6 0 0.245304 -0.039822 1.488601 3 6 0 -1.054275 1.248809 -0.571591 4 6 0 -0.688945 1.987733 0.540667 5 1 0 0.485344 1.904590 2.365010 6 1 0 -0.769704 3.068168 0.554605 7 1 0 -1.510186 1.738328 -1.434232 8 1 0 0.952666 -0.542926 2.145219 9 16 0 1.628191 0.067554 -0.449849 10 8 0 1.966614 -1.306961 -0.579423 11 8 0 0.781404 0.959570 -1.225020 12 6 0 -1.434924 -0.172868 -0.357326 13 6 0 -0.622461 -0.893575 0.658185 14 6 0 -2.472230 -0.709148 -1.013476 15 6 0 -0.658196 -2.225737 0.818594 16 1 0 -2.819611 -1.720445 -0.852584 17 1 0 -3.055450 -0.173598 -1.748550 18 1 0 -1.273940 -2.884235 0.224553 19 1 0 -0.067927 -2.749588 1.556171 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3148858 1.1163736 0.9228010 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.7664508829 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Exo TS\Exo(1)_TS(1)_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997792 -0.001539 -0.009388 -0.065734 Ang= -7.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.129735937098E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 1.0004 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 0.000912198 -0.002624629 0.001383838 2 6 -0.005038671 -0.000103745 -0.002262047 3 6 0.021131447 -0.009312023 0.009032743 4 6 -0.006618320 0.002485659 -0.001078908 5 1 0.000268271 -0.000414183 0.000109037 6 1 -0.000490902 -0.000229276 -0.000002691 7 1 -0.007150502 0.001270330 -0.003559641 8 1 0.003748190 0.000337498 0.004598710 9 16 -0.005608273 -0.001092649 -0.000912954 10 8 -0.002500543 0.001550575 -0.002348925 11 8 0.002492325 0.002362279 -0.002360404 12 6 -0.006121417 0.003307455 -0.003197383 13 6 0.003848246 0.002523740 -0.000175922 14 6 0.000015934 0.000356628 0.000370627 15 6 0.001924723 -0.000676386 0.001030913 16 1 -0.000061684 -0.000073482 0.000044984 17 1 -0.000229504 0.000165774 -0.000255265 18 1 -0.000135239 0.000001341 -0.000208570 19 1 -0.000386277 0.000165095 -0.000208142 ------------------------------------------------------------------- Cartesian Forces: Max 0.021131447 RMS 0.004100069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028984393 RMS 0.004038182 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06965 0.00049 0.00967 0.01063 0.01201 Eigenvalues --- 0.01675 0.01773 0.01921 0.01945 0.02057 Eigenvalues --- 0.02405 0.02886 0.03868 0.04381 0.04550 Eigenvalues --- 0.04622 0.06593 0.07522 0.08036 0.08525 Eigenvalues --- 0.08590 0.09894 0.10277 0.10660 0.10752 Eigenvalues --- 0.10813 0.13601 0.13987 0.14666 0.15709 Eigenvalues --- 0.18034 0.18920 0.25833 0.26347 0.26823 Eigenvalues --- 0.26874 0.27021 0.27463 0.27920 0.28019 Eigenvalues --- 0.28152 0.36181 0.36751 0.38915 0.44692 Eigenvalues --- 0.50226 0.53232 0.61510 0.74713 0.75831 Eigenvalues --- 0.77554 Eigenvectors required to have negative eigenvalues: R8 D9 R12 D2 D4 1 0.77014 -0.20634 -0.20434 0.19015 0.16697 D10 D17 R2 R6 R1 1 -0.16266 -0.15903 0.15152 -0.14638 -0.13810 RFO step: Lambda0=1.645305143D-03 Lambda=-6.76149722D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05510450 RMS(Int)= 0.00249306 Iteration 2 RMS(Cart)= 0.00400705 RMS(Int)= 0.00095862 Iteration 3 RMS(Cart)= 0.00001608 RMS(Int)= 0.00095858 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59808 0.00246 0.00000 0.02312 0.02329 2.62137 R2 2.69056 0.00012 0.00000 -0.02549 -0.02539 2.66517 R3 2.06035 0.00016 0.00000 0.00055 0.00055 2.06090 R4 2.05678 0.00103 0.00000 0.00303 0.00303 2.05981 R5 2.78470 0.00380 0.00000 0.00884 0.00902 2.79372 R6 2.61616 0.00114 0.00000 0.02017 0.02011 2.63627 R7 2.06286 0.00000 0.00000 -0.00012 -0.00012 2.06275 R8 3.72249 0.00757 0.00000 -0.14660 -0.14660 3.57589 R9 2.81053 0.00181 0.00000 0.00418 0.00389 2.81442 R10 2.04759 0.00026 0.00000 0.00099 0.00099 2.04858 R11 2.68621 0.00195 0.00000 0.00757 0.00757 2.69378 R12 2.74735 0.00225 0.00000 0.03376 0.03376 2.78110 R13 2.80977 0.00037 0.00000 -0.00087 -0.00096 2.80882 R14 2.53120 -0.00017 0.00000 0.00027 0.00027 2.53147 R15 2.53650 -0.00017 0.00000 -0.00112 -0.00112 2.53539 R16 2.04342 -0.00009 0.00000 0.00031 0.00031 2.04373 R17 2.04169 -0.00001 0.00000 0.00016 0.00016 2.04184 R18 2.04024 0.00003 0.00000 -0.00016 -0.00016 2.04009 R19 2.04130 0.00011 0.00000 -0.00015 -0.00015 2.04115 A1 2.09662 -0.00001 0.00000 -0.00331 -0.00264 2.09399 A2 2.10543 0.00042 0.00000 -0.00434 -0.00464 2.10079 A3 2.07438 -0.00019 0.00000 0.00766 0.00729 2.08167 A4 2.12128 0.00002 0.00000 -0.01393 -0.01785 2.10342 A5 2.10621 -0.00064 0.00000 -0.00364 -0.00668 2.09953 A6 2.04303 0.00025 0.00000 -0.00608 -0.01028 2.03275 A7 2.10105 0.00149 0.00000 0.01930 0.01588 2.11693 A8 1.66992 0.00197 0.00000 -0.01005 -0.00955 1.66037 A9 2.05105 -0.00185 0.00000 0.01865 0.01628 2.06732 A10 1.76492 -0.00944 0.00000 -0.08688 -0.08631 1.67861 A11 2.02151 0.00177 0.00000 0.02604 0.02226 2.04377 A12 1.71726 0.00468 0.00000 -0.03339 -0.03309 1.68417 A13 2.05138 0.00252 0.00000 0.00324 0.00360 2.05498 A14 2.09392 -0.00084 0.00000 0.00845 0.00821 2.10213 A15 2.12103 -0.00123 0.00000 -0.00762 -0.00799 2.11304 A16 2.32314 -0.00159 0.00000 -0.03396 -0.03396 2.28919 A17 2.04429 0.02898 0.00000 0.06452 0.06452 2.10882 A18 2.00632 0.00279 0.00000 0.00502 0.00501 2.01133 A19 2.10639 -0.00070 0.00000 -0.00185 -0.00186 2.10452 A20 2.16962 -0.00218 0.00000 -0.00342 -0.00343 2.16619 A21 2.01068 -0.00074 0.00000 -0.00348 -0.00299 2.00769 A22 2.12156 0.00102 0.00000 0.00287 0.00263 2.12419 A23 2.15094 -0.00028 0.00000 0.00061 0.00037 2.15131 A24 2.15357 -0.00008 0.00000 -0.00022 -0.00025 2.15332 A25 2.15660 0.00004 0.00000 0.00018 0.00016 2.15676 A26 1.97295 0.00004 0.00000 0.00018 0.00016 1.97311 A27 2.15887 -0.00011 0.00000 -0.00002 -0.00003 2.15884 A28 2.15119 0.00006 0.00000 0.00044 0.00043 2.15162 A29 1.97312 0.00005 0.00000 -0.00045 -0.00046 1.97266 D1 2.91743 0.00389 0.00000 0.10283 0.10219 3.01962 D2 -0.39952 0.00138 0.00000 -0.06014 -0.06005 -0.45958 D3 -0.09807 0.00176 0.00000 0.10218 0.10153 0.00345 D4 2.86816 -0.00075 0.00000 -0.06080 -0.06072 2.80744 D5 -0.07686 -0.00015 0.00000 0.05275 0.05249 -0.02437 D6 -3.02525 -0.00259 0.00000 0.03052 0.03021 -2.99504 D7 2.94088 0.00199 0.00000 0.05254 0.05230 2.99317 D8 -0.00751 -0.00045 0.00000 0.03032 0.03002 0.02250 D9 0.31105 -0.00062 0.00000 0.06823 0.06812 0.37917 D10 -2.83548 0.00059 0.00000 0.07094 0.07086 -2.76461 D11 -2.99829 -0.00305 0.00000 -0.08845 -0.08855 -3.08684 D12 0.13837 -0.00183 0.00000 -0.08574 -0.08580 0.05257 D13 -3.03231 0.00064 0.00000 0.09220 0.09245 -2.93986 D14 -0.08710 0.00317 0.00000 0.11670 0.11678 0.02969 D15 -1.17456 -0.00894 0.00000 -0.01244 -0.01248 -1.18704 D16 1.77064 -0.00641 0.00000 0.01206 0.01186 1.78250 D17 0.61515 -0.00287 0.00000 -0.05231 -0.05259 0.56255 D18 -2.72283 -0.00033 0.00000 -0.02781 -0.02826 -2.75109 D19 1.22555 0.00012 0.00000 -0.06114 -0.06171 1.16384 D20 -2.91934 -0.00003 0.00000 -0.06504 -0.06559 -2.98493 D21 -0.85044 0.00067 0.00000 -0.07157 -0.07045 -0.92089 D22 -0.67230 0.00347 0.00000 0.06267 0.06309 -0.60921 D23 2.42648 0.00118 0.00000 0.05614 0.05658 2.48306 D24 2.95224 0.00015 0.00000 -0.07345 -0.07412 2.87812 D25 -0.23216 -0.00214 0.00000 -0.07998 -0.08063 -0.31280 D26 1.08929 0.00790 0.00000 0.03707 0.03713 1.12642 D27 -2.09512 0.00562 0.00000 0.03054 0.03062 -2.06450 D28 1.69806 0.00621 0.00000 0.11496 0.11496 1.81302 D29 0.20601 -0.00115 0.00000 -0.06859 -0.06858 0.13743 D30 -2.93055 -0.00239 0.00000 -0.07135 -0.07138 -3.00194 D31 -2.89101 0.00119 0.00000 -0.06184 -0.06187 -2.95287 D32 0.25561 -0.00006 0.00000 -0.06461 -0.06467 0.19095 D33 -3.08270 0.00121 0.00000 -0.00526 -0.00528 -3.08798 D34 0.04548 0.00151 0.00000 0.00798 0.00796 0.05343 D35 0.01189 -0.00117 0.00000 -0.01221 -0.01218 -0.00028 D36 3.14007 -0.00087 0.00000 0.00103 0.00106 3.14113 D37 -3.13215 -0.00046 0.00000 0.00145 0.00143 -3.13072 D38 0.00516 -0.00105 0.00000 -0.00754 -0.00756 -0.00240 D39 0.00411 0.00086 0.00000 0.00437 0.00439 0.00850 D40 3.14141 0.00027 0.00000 -0.00462 -0.00460 3.13681 Item Value Threshold Converged? Maximum Force 0.028984 0.000450 NO RMS Force 0.004038 0.000300 NO Maximum Displacement 0.223394 0.001800 NO RMS Displacement 0.056677 0.001200 NO Predicted change in Energy=-3.110680D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.153848 -1.308773 1.590233 2 6 0 -0.195124 0.074975 1.502079 3 6 0 0.879542 -1.375798 -0.576462 4 6 0 0.407280 -2.065323 0.540542 5 1 0 -0.655738 -1.824208 2.409868 6 1 0 0.323050 -3.146102 0.536469 7 1 0 1.151191 -1.901090 -1.493944 8 1 0 -0.726106 0.661760 2.251646 9 16 0 -1.621516 0.141779 -0.370524 10 8 0 -1.876520 1.531803 -0.557114 11 8 0 -0.829222 -0.812543 -1.162628 12 6 0 1.448211 -0.013257 -0.381025 13 6 0 0.796100 0.799687 0.678759 14 6 0 2.510976 0.389800 -1.089959 15 6 0 1.071786 2.096301 0.885806 16 1 0 2.989610 1.349607 -0.950994 17 1 0 2.978512 -0.208783 -1.858450 18 1 0 1.781644 2.658861 0.298357 19 1 0 0.594971 2.688443 1.653073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387167 0.000000 3 C 2.401448 2.753176 0.000000 4 C 1.410349 2.422461 1.395054 0.000000 5 H 1.090582 2.154795 3.387672 2.163914 0.000000 6 H 2.171089 3.402388 2.163857 1.084064 2.493001 7 H 3.400899 3.833216 1.091558 2.172443 4.302400 8 H 2.155910 1.090004 3.837700 3.413125 2.491992 9 S 2.846527 2.354931 2.932702 3.133266 3.539549 10 O 3.955700 3.031455 4.006294 4.399989 4.642855 11 O 2.877607 2.879311 1.892279 2.449324 3.717027 12 C 2.851457 2.500882 1.489327 2.478668 3.936397 13 C 2.485717 1.478374 2.513022 2.894576 3.462571 14 C 4.143654 3.760419 2.458168 3.621008 5.213319 15 C 3.686859 2.463861 3.772354 4.228462 4.547252 16 H 4.837990 4.217201 3.467059 4.533746 5.887025 17 H 4.786969 4.630944 2.722332 3.976574 5.834030 18 H 4.599695 3.468865 4.225821 4.925997 5.522429 19 H 4.067236 2.734458 4.644336 4.885820 4.743525 6 7 8 9 10 6 H 0.000000 7 H 2.521596 0.000000 8 H 4.306086 4.911404 0.000000 9 S 3.926084 3.622608 2.819205 0.000000 10 O 5.283637 4.672198 3.157461 1.425485 0.000000 11 O 3.108080 2.284018 3.720413 1.471696 2.638075 12 C 3.452897 2.211498 3.480554 3.073657 3.670430 13 C 3.976591 3.484383 2.193196 2.716378 3.034185 14 C 4.464851 2.694513 4.660363 4.201975 4.564889 15 C 5.307112 4.652811 2.675041 3.557021 3.330643 16 H 5.434565 3.773807 4.953442 4.801904 4.885444 17 H 4.627630 2.517116 5.601333 4.847379 5.319254 18 H 5.990141 4.939936 3.754006 4.285394 3.922277 19 H 5.946651 5.592576 2.492183 3.936147 3.511554 11 12 13 14 15 11 O 0.000000 12 C 2.537018 0.000000 13 C 2.937970 1.486361 0.000000 14 C 3.550751 1.339595 2.497433 0.000000 15 C 4.033769 2.489336 1.341670 2.981118 0.000000 16 H 4.393537 2.134989 2.787471 1.081495 2.758520 17 H 3.917593 2.136080 3.495335 1.080495 4.059552 18 H 4.582766 2.777221 2.138347 2.758258 1.079569 19 H 4.713110 3.487801 2.134745 4.059441 1.080131 16 17 18 19 16 H 0.000000 17 H 1.803380 0.000000 18 H 2.175823 3.782551 0.000000 19 H 3.782584 5.138675 1.801201 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110479 1.301584 1.577055 2 6 0 0.247496 -0.074883 1.473141 3 6 0 -0.970606 1.315455 -0.567243 4 6 0 -0.524724 2.026249 0.547268 5 1 0 0.591921 1.843605 2.391791 6 1 0 -0.517129 3.110271 0.553145 7 1 0 -1.297993 1.828722 -1.473264 8 1 0 0.834306 -0.629552 2.205334 9 16 0 1.635165 -0.023025 -0.428801 10 8 0 1.983693 -1.389696 -0.635556 11 8 0 0.760901 0.880131 -1.194217 12 6 0 -1.437381 -0.085704 -0.374962 13 6 0 -0.707248 -0.860269 0.662450 14 6 0 -2.483770 -0.556391 -1.066365 15 6 0 -0.886247 -2.175027 0.861069 16 1 0 -2.890388 -1.548942 -0.928029 17 1 0 -3.008540 0.014717 -1.818643 18 1 0 -1.566859 -2.780947 0.282193 19 1 0 -0.352705 -2.739040 1.612005 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3144154 1.1016409 0.9206071 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5169110230 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Exo TS\Exo(1)_TS(1)_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999484 -0.001676 0.003876 0.031844 Ang= -3.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.993401304549E-02 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 1.0003 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 0.000768124 0.000259600 0.000301815 2 6 -0.002128944 0.000223526 -0.002417520 3 6 0.000825589 -0.000625849 0.001248281 4 6 -0.000754798 0.000163930 0.000745992 5 1 0.000063842 0.000045753 -0.000004552 6 1 0.000229790 0.000032516 0.000028704 7 1 -0.000844106 -0.000052095 -0.000154860 8 1 0.000792194 -0.000122789 0.000338913 9 16 0.000134783 -0.000561213 0.001461510 10 8 0.000096747 -0.000099410 0.000082785 11 8 0.001419590 0.001230641 -0.001571403 12 6 0.000236770 -0.000048880 -0.000399088 13 6 -0.000639135 -0.000498610 0.000499375 14 6 -0.000509166 0.000283664 -0.000464781 15 6 0.000335347 -0.000218727 0.000340048 16 1 -0.000046752 0.000047082 -0.000063639 17 1 0.000001859 -0.000029216 0.000003662 18 1 0.000009264 -0.000023099 0.000041182 19 1 0.000009006 -0.000006824 -0.000016426 ------------------------------------------------------------------- Cartesian Forces: Max 0.002417520 RMS 0.000687987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003508103 RMS 0.000600829 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07616 0.00169 0.00898 0.01062 0.01200 Eigenvalues --- 0.01687 0.01831 0.01926 0.01957 0.02079 Eigenvalues --- 0.02408 0.02888 0.03919 0.04411 0.04558 Eigenvalues --- 0.04804 0.06624 0.07613 0.08045 0.08526 Eigenvalues --- 0.08591 0.10049 0.10315 0.10661 0.10773 Eigenvalues --- 0.10834 0.13622 0.14025 0.14673 0.15753 Eigenvalues --- 0.18072 0.19041 0.25842 0.26377 0.26829 Eigenvalues --- 0.26900 0.27118 0.27605 0.27920 0.28032 Eigenvalues --- 0.28225 0.36199 0.36764 0.38936 0.44693 Eigenvalues --- 0.50227 0.53251 0.61529 0.74815 0.75858 Eigenvalues --- 0.77612 Eigenvectors required to have negative eigenvalues: R8 R12 D9 D2 D4 1 0.77529 -0.20772 -0.19740 0.19096 0.16632 R2 D10 D17 R6 R1 1 0.15365 -0.15308 -0.15204 -0.14750 -0.14005 RFO step: Lambda0=5.218022696D-05 Lambda=-7.99226107D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06722920 RMS(Int)= 0.00134780 Iteration 2 RMS(Cart)= 0.00246599 RMS(Int)= 0.00026558 Iteration 3 RMS(Cart)= 0.00000324 RMS(Int)= 0.00026557 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62137 -0.00034 0.00000 -0.00234 -0.00223 2.61914 R2 2.66517 -0.00043 0.00000 0.00102 0.00119 2.66636 R3 2.06090 -0.00005 0.00000 -0.00029 -0.00029 2.06061 R4 2.05981 -0.00022 0.00000 0.00062 0.00062 2.06043 R5 2.79372 -0.00076 0.00000 0.00077 0.00077 2.79449 R6 2.63627 0.00034 0.00000 -0.00585 -0.00581 2.63046 R7 2.06275 -0.00005 0.00000 0.00009 0.00009 2.06284 R8 3.57589 -0.00131 0.00000 0.05893 0.05893 3.63482 R9 2.81442 -0.00043 0.00000 -0.00317 -0.00331 2.81112 R10 2.04858 -0.00005 0.00000 0.00052 0.00052 2.04910 R11 2.69378 -0.00013 0.00000 0.00069 0.00069 2.69447 R12 2.78110 0.00028 0.00000 -0.00281 -0.00281 2.77829 R13 2.80882 -0.00009 0.00000 0.00169 0.00153 2.81035 R14 2.53147 -0.00007 0.00000 0.00040 0.00040 2.53187 R15 2.53539 -0.00011 0.00000 -0.00035 -0.00035 2.53504 R16 2.04373 0.00001 0.00000 -0.00003 -0.00003 2.04370 R17 2.04184 0.00001 0.00000 0.00019 0.00019 2.04203 R18 2.04009 -0.00003 0.00000 0.00007 0.00007 2.04016 R19 2.04115 -0.00002 0.00000 -0.00010 -0.00010 2.04105 A1 2.09399 -0.00003 0.00000 -0.00395 -0.00407 2.08992 A2 2.10079 -0.00006 0.00000 0.00242 0.00248 2.10326 A3 2.08167 0.00005 0.00000 0.00105 0.00113 2.08280 A4 2.10342 -0.00011 0.00000 -0.00098 -0.00113 2.10229 A5 2.09953 0.00006 0.00000 -0.00764 -0.00838 2.09116 A6 2.03275 -0.00019 0.00000 -0.00405 -0.00405 2.02869 A7 2.11693 -0.00003 0.00000 -0.00466 -0.00477 2.11216 A8 1.66037 0.00035 0.00000 0.02103 0.02150 1.68187 A9 2.06732 0.00048 0.00000 0.01739 0.01680 2.08413 A10 1.67861 0.00054 0.00000 -0.01264 -0.01275 1.66586 A11 2.04377 -0.00018 0.00000 0.00264 0.00222 2.04600 A12 1.68417 -0.00171 0.00000 -0.05351 -0.05362 1.63054 A13 2.05498 -0.00033 0.00000 0.00357 0.00341 2.05839 A14 2.10213 0.00010 0.00000 -0.00098 -0.00087 2.10126 A15 2.11304 0.00020 0.00000 -0.00109 -0.00105 2.11199 A16 2.28919 0.00004 0.00000 -0.00464 -0.00464 2.28455 A17 2.10882 -0.00351 0.00000 -0.01207 -0.01207 2.09675 A18 2.01133 -0.00054 0.00000 -0.00151 -0.00270 2.00863 A19 2.10452 0.00025 0.00000 0.00240 0.00278 2.10730 A20 2.16619 0.00030 0.00000 0.00050 0.00089 2.16708 A21 2.00769 0.00030 0.00000 0.00588 0.00497 2.01266 A22 2.12419 -0.00019 0.00000 -0.00565 -0.00524 2.11895 A23 2.15131 -0.00011 0.00000 -0.00020 0.00021 2.15151 A24 2.15332 0.00002 0.00000 0.00082 0.00081 2.15414 A25 2.15676 -0.00003 0.00000 -0.00130 -0.00131 2.15545 A26 1.97311 0.00001 0.00000 0.00049 0.00049 1.97359 A27 2.15884 0.00000 0.00000 -0.00011 -0.00011 2.15873 A28 2.15162 0.00000 0.00000 0.00044 0.00044 2.15206 A29 1.97266 0.00000 0.00000 -0.00031 -0.00031 1.97235 D1 3.01962 0.00028 0.00000 0.01952 0.01980 3.03942 D2 -0.45958 -0.00057 0.00000 -0.02487 -0.02455 -0.48412 D3 0.00345 0.00064 0.00000 0.02390 0.02394 0.02739 D4 2.80744 -0.00022 0.00000 -0.02049 -0.02041 2.78703 D5 -0.02437 0.00054 0.00000 0.00637 0.00627 -0.01810 D6 -2.99504 0.00068 0.00000 -0.00328 -0.00356 -2.99861 D7 2.99317 0.00019 0.00000 0.00214 0.00229 2.99546 D8 0.02250 0.00033 0.00000 -0.00751 -0.00755 0.01496 D9 0.37917 0.00053 0.00000 0.06995 0.07008 0.44925 D10 -2.76461 0.00051 0.00000 0.08420 0.08423 -2.68038 D11 -3.08684 -0.00027 0.00000 0.02790 0.02814 -3.05870 D12 0.05257 -0.00029 0.00000 0.04216 0.04229 0.09485 D13 -2.93986 0.00060 0.00000 0.02214 0.02183 -2.91803 D14 0.02969 0.00045 0.00000 0.03187 0.03175 0.06144 D15 -1.18704 0.00145 0.00000 0.01953 0.01927 -1.16777 D16 1.78250 0.00130 0.00000 0.02925 0.02919 1.81169 D17 0.56255 -0.00023 0.00000 -0.02696 -0.02730 0.53526 D18 -2.75109 -0.00038 0.00000 -0.01724 -0.01738 -2.76846 D19 1.16384 -0.00092 0.00000 -0.06628 -0.06656 1.09729 D20 -2.98493 -0.00079 0.00000 -0.06936 -0.06982 -3.05475 D21 -0.92089 -0.00119 0.00000 -0.07889 -0.07816 -0.99905 D22 -0.60921 0.00024 0.00000 0.07407 0.07414 -0.53507 D23 2.48306 0.00050 0.00000 0.10404 0.10420 2.58725 D24 2.87812 -0.00058 0.00000 0.02870 0.02845 2.90657 D25 -0.31280 -0.00032 0.00000 0.05867 0.05851 -0.25429 D26 1.12642 -0.00023 0.00000 0.07154 0.07120 1.19762 D27 -2.06450 0.00003 0.00000 0.10151 0.10126 -1.96324 D28 1.81302 -0.00021 0.00000 0.04668 0.04668 1.85970 D29 0.13743 -0.00039 0.00000 -0.09124 -0.09128 0.04614 D30 -3.00194 -0.00037 0.00000 -0.10574 -0.10572 -3.10766 D31 -2.95287 -0.00066 0.00000 -0.12247 -0.12256 -3.07543 D32 0.19095 -0.00064 0.00000 -0.13697 -0.13700 0.05395 D33 -3.08798 -0.00021 0.00000 -0.02771 -0.02776 -3.11575 D34 0.05343 -0.00014 0.00000 -0.02568 -0.02573 0.02770 D35 -0.00028 0.00005 0.00000 0.00499 0.00504 0.00476 D36 3.14113 0.00012 0.00000 0.00702 0.00707 -3.13498 D37 -3.13072 -0.00002 0.00000 -0.01666 -0.01658 3.13588 D38 -0.00240 0.00001 0.00000 -0.01382 -0.01375 -0.01615 D39 0.00850 -0.00004 0.00000 -0.00120 -0.00128 0.00722 D40 3.13681 -0.00001 0.00000 0.00163 0.00156 3.13837 Item Value Threshold Converged? Maximum Force 0.003508 0.000450 NO RMS Force 0.000601 0.000300 NO Maximum Displacement 0.198672 0.001800 NO RMS Displacement 0.067516 0.001200 NO Predicted change in Energy=-4.279409D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.183836 -1.295545 1.594936 2 6 0 -0.233345 0.084306 1.474442 3 6 0 0.919712 -1.397805 -0.535908 4 6 0 0.414995 -2.066169 0.575920 5 1 0 -0.707565 -1.799375 2.407892 6 1 0 0.343744 -3.148035 0.592586 7 1 0 1.202674 -1.942042 -1.438874 8 1 0 -0.775672 0.683802 2.206092 9 16 0 -1.603935 0.124392 -0.414367 10 8 0 -1.876898 1.514257 -0.578136 11 8 0 -0.777503 -0.794556 -1.210647 12 6 0 1.449266 -0.016475 -0.379738 13 6 0 0.799486 0.791083 0.686712 14 6 0 2.455284 0.422232 -1.148209 15 6 0 1.122206 2.067711 0.942947 16 1 0 2.888762 1.408747 -1.056126 17 1 0 2.915779 -0.172022 -1.924414 18 1 0 1.873021 2.617071 0.395201 19 1 0 0.648625 2.655563 1.715424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385987 0.000000 3 C 2.401827 2.750945 0.000000 4 C 1.410976 2.419138 1.391982 0.000000 5 H 1.090428 2.155104 3.387514 2.165050 0.000000 6 H 2.171351 3.399813 2.160681 1.084338 2.493887 7 H 3.397701 3.828269 1.091608 2.166851 4.297322 8 H 2.154437 1.090333 3.837444 3.411376 2.492295 9 S 2.840810 2.334036 2.949686 3.139316 3.531219 10 O 3.934932 2.993176 4.037687 4.405005 4.611276 11 O 2.911138 2.877187 1.923465 2.496171 3.756112 12 C 2.863980 2.505857 1.487578 2.486814 3.949878 13 C 2.479075 1.478780 2.510077 2.885134 3.456029 14 C 4.176190 3.771102 2.458745 3.650691 5.252143 15 C 3.666378 2.460467 3.773303 4.209966 4.521999 16 H 4.876699 4.231485 3.467639 4.567071 5.935069 17 H 4.822421 4.640572 2.723009 4.011657 5.877566 18 H 4.580239 3.466473 4.230247 4.908282 5.496849 19 H 4.039649 2.728975 4.644543 4.862901 4.707997 6 7 8 9 10 6 H 0.000000 7 H 2.513763 0.000000 8 H 4.305749 4.908634 0.000000 9 S 3.939059 3.632743 2.804597 0.000000 10 O 5.295168 4.708571 3.107133 1.425852 0.000000 11 O 3.169811 2.299981 3.722855 1.470210 2.634266 12 C 3.460384 2.211421 3.482421 3.056645 3.666861 13 C 3.966511 3.485778 2.191152 2.726405 3.047269 14 C 4.498419 2.691339 4.664636 4.135758 4.503920 15 C 5.285145 4.664511 2.666960 3.612566 3.408024 16 H 5.473539 3.770567 4.959404 4.716540 4.790732 17 H 4.669829 2.510667 5.605384 4.774508 5.256021 18 H 5.967754 4.959708 3.745988 4.354087 4.028085 19 H 5.919077 5.603083 2.481374 4.002108 3.597397 11 12 13 14 15 11 O 0.000000 12 C 2.500863 0.000000 13 C 2.932766 1.487172 0.000000 14 C 3.454762 1.339807 2.498930 0.000000 15 C 4.054557 2.490039 1.341485 2.976177 0.000000 16 H 4.280177 2.135628 2.789994 1.081478 2.747954 17 H 3.812787 2.135622 3.496319 1.080596 4.056485 18 H 4.609037 2.777708 2.138150 2.745626 1.079604 19 H 4.743317 3.488627 2.134782 4.056129 1.080079 16 17 18 19 16 H 0.000000 17 H 1.803742 0.000000 18 H 2.144324 3.774520 0.000000 19 H 3.775481 5.136502 1.801004 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170425 1.292779 1.583693 2 6 0 0.275237 -0.083446 1.457276 3 6 0 -0.960053 1.356919 -0.534484 4 6 0 -0.470871 2.041635 0.574334 5 1 0 0.682034 1.814913 2.392808 6 1 0 -0.443946 3.125452 0.594439 7 1 0 -1.275174 1.892171 -1.432155 8 1 0 0.849850 -0.662652 2.180578 9 16 0 1.625197 -0.060617 -0.446617 10 8 0 1.953189 -1.437508 -0.618800 11 8 0 0.752892 0.826309 -1.230176 12 6 0 -1.430638 -0.045550 -0.377901 13 6 0 -0.736393 -0.829377 0.678186 14 6 0 -2.426279 -0.522605 -1.136981 15 6 0 -1.003519 -2.119073 0.932964 16 1 0 -2.817809 -1.526423 -1.043995 17 1 0 -2.919415 0.054883 -1.905755 18 1 0 -1.737184 -2.696952 0.391358 19 1 0 -0.497614 -2.689614 1.697892 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3026060 1.0983009 0.9311570 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4700552869 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Exo TS\Exo(1)_TS(1)_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 0.003086 0.000639 0.013753 Ang= 1.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.955290096431E-02 A.U. after 16 cycles NFock= 15 Conv=0.68D-08 -V/T= 1.0003 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 -0.000248256 0.000210413 0.000130361 2 6 0.000301464 -0.000239334 0.000568013 3 6 0.001290494 -0.000520991 0.000613558 4 6 -0.000187029 0.000240250 -0.000919744 5 1 -0.000029818 -0.000040193 -0.000000304 6 1 -0.000047209 -0.000020509 -0.000009336 7 1 -0.000128017 0.000047431 -0.000075655 8 1 -0.000113118 0.000054765 0.000012149 9 16 0.000325190 -0.000013722 -0.000466291 10 8 -0.000193378 -0.000058346 -0.000146230 11 8 -0.000952874 -0.000020303 0.000319648 12 6 -0.000335715 0.000015795 0.000278120 13 6 0.000247957 0.000250228 -0.000278509 14 6 -0.000053410 0.000055881 -0.000149972 15 6 0.000129036 0.000010073 0.000138532 16 1 0.000006461 -0.000008809 0.000001717 17 1 -0.000001151 0.000013554 0.000000675 18 1 0.000013907 0.000010151 -0.000004829 19 1 -0.000024535 0.000013665 -0.000011904 ------------------------------------------------------------------- Cartesian Forces: Max 0.001290494 RMS 0.000317478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001397701 RMS 0.000264454 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06857 0.00164 0.01055 0.01110 0.01209 Eigenvalues --- 0.01685 0.01828 0.01926 0.01965 0.02086 Eigenvalues --- 0.02415 0.02892 0.03904 0.04403 0.04556 Eigenvalues --- 0.04767 0.06615 0.07667 0.08082 0.08526 Eigenvalues --- 0.08591 0.10055 0.10316 0.10661 0.10774 Eigenvalues --- 0.10837 0.13632 0.14053 0.14689 0.15778 Eigenvalues --- 0.18084 0.19099 0.25847 0.26383 0.26829 Eigenvalues --- 0.26902 0.27134 0.27641 0.27920 0.28034 Eigenvalues --- 0.28245 0.36206 0.36773 0.38965 0.44698 Eigenvalues --- 0.50226 0.53270 0.61538 0.74894 0.75882 Eigenvalues --- 0.77653 Eigenvectors required to have negative eigenvalues: R8 R12 D9 D2 D4 1 0.77054 -0.20823 -0.19195 0.18821 0.16619 D17 R2 R6 D10 R1 1 -0.15639 0.15402 -0.14773 -0.14491 -0.14182 RFO step: Lambda0=2.362430151D-05 Lambda=-7.27276213D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03702968 RMS(Int)= 0.00030022 Iteration 2 RMS(Cart)= 0.00049559 RMS(Int)= 0.00005554 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00005554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61914 -0.00006 0.00000 0.00257 0.00260 2.62173 R2 2.66636 0.00037 0.00000 -0.00197 -0.00191 2.66445 R3 2.06061 0.00003 0.00000 -0.00001 -0.00001 2.06060 R4 2.06043 0.00009 0.00000 0.00022 0.00022 2.06065 R5 2.79449 0.00032 0.00000 0.00147 0.00144 2.79593 R6 2.63046 -0.00051 0.00000 0.00168 0.00171 2.63217 R7 2.06284 0.00001 0.00000 0.00031 0.00031 2.06316 R8 3.63482 0.00080 0.00000 -0.01282 -0.01282 3.62200 R9 2.81112 0.00016 0.00000 0.00026 0.00024 2.81136 R10 2.04910 0.00002 0.00000 0.00025 0.00025 2.04935 R11 2.69447 0.00000 0.00000 0.00094 0.00094 2.69541 R12 2.77829 -0.00045 0.00000 0.00259 0.00259 2.78089 R13 2.81035 0.00006 0.00000 -0.00042 -0.00048 2.80987 R14 2.53187 0.00007 0.00000 0.00046 0.00046 2.53233 R15 2.53504 0.00008 0.00000 -0.00023 -0.00023 2.53481 R16 2.04370 -0.00001 0.00000 0.00020 0.00020 2.04390 R17 2.04203 -0.00001 0.00000 0.00007 0.00007 2.04210 R18 2.04016 0.00002 0.00000 0.00000 0.00000 2.04015 R19 2.04105 0.00001 0.00000 -0.00011 -0.00011 2.04095 A1 2.08992 0.00002 0.00000 -0.00083 -0.00089 2.08903 A2 2.10326 0.00003 0.00000 -0.00001 0.00002 2.10328 A3 2.08280 -0.00003 0.00000 0.00085 0.00088 2.08368 A4 2.10229 0.00004 0.00000 0.00026 0.00031 2.10261 A5 2.09116 -0.00005 0.00000 -0.00394 -0.00410 2.08706 A6 2.02869 0.00006 0.00000 0.00060 0.00066 2.02935 A7 2.11216 0.00003 0.00000 -0.00166 -0.00161 2.11056 A8 1.68187 -0.00036 0.00000 -0.01116 -0.01116 1.67071 A9 2.08413 -0.00013 0.00000 0.00342 0.00331 2.08744 A10 1.66586 -0.00040 0.00000 0.00490 0.00488 1.67074 A11 2.04600 0.00013 0.00000 -0.00046 -0.00042 2.04558 A12 1.63054 0.00068 0.00000 0.00233 0.00235 1.63289 A13 2.05839 0.00020 0.00000 0.00059 0.00054 2.05892 A14 2.10126 -0.00006 0.00000 0.00045 0.00048 2.10173 A15 2.11199 -0.00012 0.00000 -0.00101 -0.00098 2.11101 A16 2.28455 -0.00002 0.00000 -0.00377 -0.00377 2.28078 A17 2.09675 0.00140 0.00000 -0.00261 -0.00261 2.09414 A18 2.00863 0.00027 0.00000 0.00199 0.00172 2.01035 A19 2.10730 -0.00015 0.00000 -0.00076 -0.00065 2.10665 A20 2.16708 -0.00012 0.00000 -0.00103 -0.00093 2.16615 A21 2.01266 -0.00013 0.00000 -0.00123 -0.00149 2.01117 A22 2.11895 0.00005 0.00000 -0.00044 -0.00032 2.11863 A23 2.15151 0.00008 0.00000 0.00161 0.00174 2.15325 A24 2.15414 0.00000 0.00000 -0.00012 -0.00012 2.15401 A25 2.15545 0.00001 0.00000 0.00017 0.00017 2.15562 A26 1.97359 -0.00001 0.00000 -0.00005 -0.00005 1.97355 A27 2.15873 0.00000 0.00000 0.00014 0.00014 2.15888 A28 2.15206 0.00000 0.00000 -0.00018 -0.00018 2.15188 A29 1.97235 0.00000 0.00000 0.00004 0.00004 1.97239 D1 3.03942 0.00007 0.00000 0.00038 0.00039 3.03982 D2 -0.48412 0.00023 0.00000 -0.00875 -0.00872 -0.49284 D3 0.02739 -0.00010 0.00000 0.00018 0.00019 0.02758 D4 2.78703 0.00006 0.00000 -0.00895 -0.00893 2.77810 D5 -0.01810 -0.00015 0.00000 -0.00675 -0.00674 -0.02484 D6 -2.99861 -0.00028 0.00000 -0.00685 -0.00685 -3.00545 D7 2.99546 0.00002 0.00000 -0.00662 -0.00660 2.98886 D8 0.01496 -0.00011 0.00000 -0.00672 -0.00671 0.00825 D9 0.44925 -0.00013 0.00000 0.03597 0.03595 0.48520 D10 -2.68038 -0.00008 0.00000 0.04131 0.04129 -2.63909 D11 -3.05870 0.00003 0.00000 0.02719 0.02719 -3.03151 D12 0.09485 0.00008 0.00000 0.03253 0.03253 0.12739 D13 -2.91803 -0.00002 0.00000 0.00022 0.00020 -2.91783 D14 0.06144 0.00012 0.00000 0.00045 0.00045 0.06189 D15 -1.16777 -0.00071 0.00000 -0.00138 -0.00137 -1.16914 D16 1.81169 -0.00057 0.00000 -0.00114 -0.00112 1.81057 D17 0.53526 -0.00015 0.00000 -0.00454 -0.00456 0.53069 D18 -2.76846 -0.00001 0.00000 -0.00430 -0.00432 -2.77278 D19 1.09729 0.00028 0.00000 0.03064 0.03059 1.12787 D20 -3.05475 0.00017 0.00000 0.02784 0.02783 -3.02692 D21 -0.99905 0.00035 0.00000 0.02827 0.02833 -0.97072 D22 -0.53507 0.00026 0.00000 0.03187 0.03189 -0.50318 D23 2.58725 0.00016 0.00000 0.04265 0.04267 2.62992 D24 2.90657 0.00015 0.00000 0.02754 0.02754 2.93411 D25 -0.25429 0.00005 0.00000 0.03832 0.03832 -0.21597 D26 1.19762 0.00022 0.00000 0.02083 0.02083 1.21845 D27 -1.96324 0.00013 0.00000 0.03160 0.03161 -1.93163 D28 1.85970 0.00051 0.00000 -0.01828 -0.01828 1.84142 D29 0.04614 -0.00012 0.00000 -0.04523 -0.04523 0.00091 D30 -3.10766 -0.00017 0.00000 -0.05071 -0.05071 3.12481 D31 -3.07543 -0.00002 0.00000 -0.05643 -0.05643 -3.13186 D32 0.05395 -0.00007 0.00000 -0.06191 -0.06191 -0.00796 D33 -3.11575 0.00006 0.00000 -0.00940 -0.00939 -3.12513 D34 0.02770 0.00005 0.00000 -0.00935 -0.00934 0.01836 D35 0.00476 -0.00004 0.00000 0.00244 0.00243 0.00718 D36 -3.13498 -0.00004 0.00000 0.00248 0.00247 -3.13251 D37 3.13588 -0.00003 0.00000 -0.00566 -0.00567 3.13021 D38 -0.01615 -0.00005 0.00000 -0.00523 -0.00523 -0.02138 D39 0.00722 0.00003 0.00000 0.00014 0.00015 0.00737 D40 3.13837 0.00000 0.00000 0.00058 0.00058 3.13895 Item Value Threshold Converged? Maximum Force 0.001398 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.106729 0.001800 NO RMS Displacement 0.037091 0.001200 NO Predicted change in Energy=-2.550504D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.197244 -1.288693 1.595317 2 6 0 -0.248445 0.091558 1.464706 3 6 0 0.929815 -1.400747 -0.523018 4 6 0 0.417890 -2.063000 0.590301 5 1 0 -0.731216 -1.788398 2.404139 6 1 0 0.355158 -3.145361 0.615438 7 1 0 1.225885 -1.952746 -1.417228 8 1 0 -0.802378 0.694936 2.184548 9 16 0 -1.590902 0.114558 -0.431647 10 8 0 -1.850549 1.502312 -0.634615 11 8 0 -0.768639 -0.830431 -1.203940 12 6 0 1.443131 -0.011733 -0.380142 13 6 0 0.803259 0.791844 0.694920 14 6 0 2.420785 0.441703 -1.176589 15 6 0 1.152375 2.055510 0.978682 16 1 0 2.836671 1.437303 -1.101455 17 1 0 2.873489 -0.148372 -1.960579 18 1 0 1.920602 2.598057 0.448574 19 1 0 0.685111 2.638840 1.758322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387362 0.000000 3 C 2.402116 2.750695 0.000000 4 C 1.409964 2.418824 1.392884 0.000000 5 H 1.090424 2.156348 3.387853 2.164685 0.000000 6 H 2.170836 3.400476 2.161017 1.084469 2.494195 7 H 3.397306 3.828626 1.091775 2.166838 4.296523 8 H 2.155960 1.090449 3.837095 3.411288 2.494039 9 S 2.831957 2.323548 2.942535 3.133909 3.521645 10 O 3.936460 2.994013 4.021272 4.399737 4.616893 11 O 2.893498 2.870947 1.916680 2.479189 3.733274 12 C 2.867733 2.505108 1.487705 2.490096 3.954308 13 C 2.477974 1.479545 2.511344 2.882636 3.454518 14 C 4.187100 3.771450 2.458611 3.661561 5.265936 15 C 3.658606 2.460818 3.774963 4.201480 4.511704 16 H 4.889608 4.232511 3.467739 4.578718 5.951819 17 H 4.834680 4.640756 2.722663 4.025265 5.893586 18 H 4.572430 3.466962 4.232740 4.899356 5.486106 19 H 4.028726 2.728806 4.645714 4.852111 4.692920 6 7 8 9 10 6 H 0.000000 7 H 2.512415 0.000000 8 H 4.306957 4.908856 0.000000 9 S 3.938352 3.630345 2.793401 0.000000 10 O 5.294208 4.691946 3.114193 1.426349 0.000000 11 O 3.151501 2.298523 3.716145 1.471583 2.633695 12 C 3.463307 2.211397 3.481283 3.037097 3.633926 13 C 3.963420 3.488920 2.192362 2.731277 3.052068 14 C 4.510566 2.686834 4.663706 4.093360 4.434290 15 C 5.274141 4.670321 2.669520 3.644433 3.453449 16 H 5.486933 3.766534 4.958992 4.669229 4.710860 17 H 4.686129 2.503117 5.604039 4.726262 5.176821 18 H 5.955276 4.967259 3.748346 4.390127 4.073762 19 H 5.905255 5.608852 2.484563 4.043290 3.667071 11 12 13 14 15 11 O 0.000000 12 C 2.498166 0.000000 13 C 2.950984 1.486920 0.000000 14 C 3.433875 1.340052 2.498307 0.000000 15 C 4.096679 2.490870 1.341363 2.976311 0.000000 16 H 4.260444 2.135872 2.788969 1.081585 2.746998 17 H 3.781905 2.135972 3.495931 1.080634 4.056917 18 H 4.660187 2.779524 2.138118 2.746126 1.079603 19 H 4.787924 3.489006 2.134520 4.056314 1.080023 16 17 18 19 16 H 0.000000 17 H 1.803833 0.000000 18 H 2.142224 3.775565 0.000000 19 H 3.775080 5.136903 1.800983 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.235960 1.277213 1.586885 2 6 0 0.267582 -0.103680 1.456845 3 6 0 -0.881575 1.404928 -0.535606 4 6 0 -0.364169 2.060042 0.579402 5 1 0 0.774166 1.769375 2.397525 6 1 0 -0.285812 3.141386 0.604470 7 1 0 -1.166312 1.960875 -1.431050 8 1 0 0.810047 -0.714803 2.178884 9 16 0 1.616510 -0.146805 -0.434559 10 8 0 1.856711 -1.538251 -0.636188 11 8 0 0.810901 0.809774 -1.210127 12 6 0 -1.415537 0.023565 -0.394232 13 6 0 -0.791353 -0.788868 0.683396 14 6 0 -2.396747 -0.415883 -1.194138 15 6 0 -1.159831 -2.047234 0.966223 16 1 0 -2.827326 -1.405312 -1.120255 17 1 0 -2.837952 0.180446 -1.979949 18 1 0 -1.933908 -2.578740 0.433448 19 1 0 -0.703953 -2.637034 1.747735 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2930559 1.1027250 0.9385956 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5876580563 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Exo TS\Exo(1)_TS(1)_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999615 -0.000086 0.004839 0.027333 Ang= -3.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953914129980E-02 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 1.0003 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 0.000138042 -0.000238287 -0.000029595 2 6 -0.000176780 0.000142895 -0.000216533 3 6 -0.000068272 0.000051052 -0.000179999 4 6 -0.000028690 -0.000091713 0.000449930 5 1 0.000021853 0.000009198 0.000002662 6 1 -0.000007156 0.000002747 -0.000000337 7 1 -0.000039039 0.000034435 -0.000026882 8 1 0.000092102 -0.000013690 0.000071018 9 16 -0.000351464 0.000065500 0.000069322 10 8 0.000065049 0.000072954 0.000033569 11 8 0.000360670 -0.000017783 -0.000143618 12 6 -0.000020797 0.000043659 -0.000169086 13 6 0.000018128 -0.000001491 0.000102535 14 6 0.000037381 -0.000023639 0.000100061 15 6 -0.000026148 -0.000026237 -0.000059541 16 1 -0.000003458 0.000000295 0.000005151 17 1 -0.000005001 -0.000003045 -0.000005817 18 1 -0.000010970 -0.000004291 -0.000004561 19 1 0.000004547 -0.000002558 0.000001720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449930 RMS 0.000118297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328298 RMS 0.000080926 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06612 0.00221 0.01056 0.01118 0.01212 Eigenvalues --- 0.01684 0.01833 0.01926 0.01977 0.02103 Eigenvalues --- 0.02416 0.02897 0.03857 0.04396 0.04545 Eigenvalues --- 0.04754 0.06606 0.07700 0.08084 0.08526 Eigenvalues --- 0.08591 0.10055 0.10313 0.10661 0.10774 Eigenvalues --- 0.10837 0.13639 0.14070 0.14689 0.15780 Eigenvalues --- 0.18090 0.19115 0.25848 0.26387 0.26829 Eigenvalues --- 0.26904 0.27146 0.27685 0.27920 0.28038 Eigenvalues --- 0.28275 0.36206 0.36774 0.38967 0.44700 Eigenvalues --- 0.50235 0.53272 0.61572 0.75123 0.75962 Eigenvalues --- 0.77841 Eigenvectors required to have negative eigenvalues: R8 R12 D9 D2 D4 1 0.76998 -0.20865 -0.19640 0.18822 0.16704 D17 R2 D10 R6 R1 1 -0.15606 0.15391 -0.15034 -0.14863 -0.14214 RFO step: Lambda0=5.739565382D-07 Lambda=-8.07576384D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00971888 RMS(Int)= 0.00001997 Iteration 2 RMS(Cart)= 0.00003386 RMS(Int)= 0.00000345 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62173 0.00015 0.00000 -0.00018 -0.00018 2.62156 R2 2.66445 -0.00017 0.00000 0.00003 0.00003 2.66448 R3 2.06060 -0.00001 0.00000 0.00000 0.00000 2.06060 R4 2.06065 -0.00001 0.00000 -0.00002 -0.00002 2.06063 R5 2.79593 -0.00002 0.00000 -0.00025 -0.00026 2.79568 R6 2.63217 0.00033 0.00000 0.00003 0.00003 2.63220 R7 2.06316 -0.00001 0.00000 -0.00013 -0.00013 2.06303 R8 3.62200 -0.00002 0.00000 0.00161 0.00161 3.62361 R9 2.81136 -0.00003 0.00000 -0.00001 -0.00001 2.81135 R10 2.04935 0.00000 0.00000 -0.00006 -0.00006 2.04929 R11 2.69541 0.00005 0.00000 -0.00004 -0.00004 2.69537 R12 2.78089 0.00030 0.00000 0.00001 0.00001 2.78089 R13 2.80987 -0.00002 0.00000 0.00011 0.00011 2.80998 R14 2.53233 -0.00005 0.00000 -0.00014 -0.00014 2.53220 R15 2.53481 -0.00005 0.00000 0.00002 0.00002 2.53483 R16 2.04390 0.00000 0.00000 -0.00004 -0.00004 2.04386 R17 2.04210 0.00000 0.00000 -0.00002 -0.00002 2.04208 R18 2.04015 -0.00001 0.00000 -0.00001 -0.00001 2.04015 R19 2.04095 0.00000 0.00000 0.00002 0.00002 2.04097 A1 2.08903 -0.00001 0.00000 0.00028 0.00027 2.08931 A2 2.10328 0.00000 0.00000 -0.00017 -0.00016 2.10312 A3 2.08368 0.00001 0.00000 -0.00011 -0.00011 2.08357 A4 2.10261 -0.00002 0.00000 -0.00047 -0.00047 2.10214 A5 2.08706 0.00000 0.00000 0.00085 0.00084 2.08790 A6 2.02935 -0.00002 0.00000 -0.00036 -0.00036 2.02899 A7 2.11056 0.00003 0.00000 0.00078 0.00079 2.11135 A8 1.67071 0.00027 0.00000 0.00277 0.00277 1.67348 A9 2.08744 -0.00001 0.00000 -0.00092 -0.00092 2.08652 A10 1.67074 -0.00006 0.00000 -0.00222 -0.00222 1.66852 A11 2.04558 -0.00002 0.00000 0.00016 0.00016 2.04574 A12 1.63289 -0.00019 0.00000 -0.00073 -0.00073 1.63216 A13 2.05892 -0.00003 0.00000 -0.00019 -0.00020 2.05872 A14 2.10173 0.00000 0.00000 0.00003 0.00003 2.10176 A15 2.11101 0.00002 0.00000 0.00014 0.00014 2.11115 A16 2.28078 -0.00003 0.00000 0.00021 0.00021 2.28098 A17 2.09414 0.00020 0.00000 0.00172 0.00172 2.09586 A18 2.01035 -0.00003 0.00000 -0.00026 -0.00028 2.01007 A19 2.10665 0.00005 0.00000 0.00012 0.00012 2.10677 A20 2.16615 -0.00002 0.00000 0.00012 0.00012 2.16628 A21 2.01117 0.00003 0.00000 0.00029 0.00027 2.01144 A22 2.11863 0.00002 0.00000 0.00025 0.00026 2.11889 A23 2.15325 -0.00005 0.00000 -0.00051 -0.00050 2.15275 A24 2.15401 -0.00001 0.00000 -0.00002 -0.00002 2.15400 A25 2.15562 0.00000 0.00000 -0.00001 -0.00001 2.15561 A26 1.97355 0.00001 0.00000 0.00003 0.00003 1.97357 A27 2.15888 -0.00001 0.00000 -0.00005 -0.00005 2.15883 A28 2.15188 0.00000 0.00000 0.00005 0.00005 2.15193 A29 1.97239 0.00000 0.00000 -0.00001 -0.00001 1.97239 D1 3.03982 0.00003 0.00000 0.00118 0.00118 3.04100 D2 -0.49284 -0.00007 0.00000 0.00115 0.00115 -0.49169 D3 0.02758 0.00006 0.00000 0.00122 0.00122 0.02879 D4 2.77810 -0.00004 0.00000 0.00119 0.00119 2.77929 D5 -0.02484 0.00005 0.00000 0.00241 0.00241 -0.02243 D6 -3.00545 0.00006 0.00000 0.00257 0.00257 -3.00289 D7 2.98886 0.00003 0.00000 0.00237 0.00237 2.99123 D8 0.00825 0.00003 0.00000 0.00252 0.00252 0.01077 D9 0.48520 0.00003 0.00000 -0.00840 -0.00840 0.47680 D10 -2.63909 0.00004 0.00000 -0.00986 -0.00986 -2.64895 D11 -3.03151 -0.00007 0.00000 -0.00847 -0.00846 -3.03998 D12 0.12739 -0.00005 0.00000 -0.00993 -0.00993 0.11746 D13 -2.91783 -0.00002 0.00000 0.00118 0.00118 -2.91665 D14 0.06189 -0.00002 0.00000 0.00101 0.00101 0.06289 D15 -1.16914 0.00009 0.00000 0.00045 0.00045 -1.16870 D16 1.81057 0.00008 0.00000 0.00028 0.00028 1.81085 D17 0.53069 0.00002 0.00000 0.00106 0.00106 0.53175 D18 -2.77278 0.00002 0.00000 0.00089 0.00089 -2.77189 D19 1.12787 -0.00009 0.00000 -0.00728 -0.00728 1.12059 D20 -3.02692 -0.00003 0.00000 -0.00638 -0.00638 -3.03330 D21 -0.97072 -0.00008 0.00000 -0.00660 -0.00660 -0.97732 D22 -0.50318 -0.00007 0.00000 -0.00828 -0.00828 -0.51146 D23 2.62992 -0.00009 0.00000 -0.01179 -0.01179 2.61813 D24 2.93411 -0.00004 0.00000 -0.00851 -0.00851 2.92560 D25 -0.21597 -0.00006 0.00000 -0.01202 -0.01202 -0.22799 D26 1.21845 0.00013 0.00000 -0.00564 -0.00564 1.21281 D27 -1.93163 0.00011 0.00000 -0.00915 -0.00915 -1.94078 D28 1.84142 -0.00018 0.00000 0.00283 0.00283 1.84425 D29 0.00091 0.00006 0.00000 0.01134 0.01134 0.01225 D30 3.12481 0.00004 0.00000 0.01284 0.01284 3.13765 D31 -3.13186 0.00007 0.00000 0.01498 0.01498 -3.11688 D32 -0.00796 0.00006 0.00000 0.01648 0.01648 0.00852 D33 -3.12513 0.00001 0.00000 0.00280 0.00280 -3.12233 D34 0.01836 0.00002 0.00000 0.00303 0.00303 0.02139 D35 0.00718 -0.00001 0.00000 -0.00103 -0.00103 0.00615 D36 -3.13251 -0.00001 0.00000 -0.00081 -0.00081 -3.13332 D37 3.13021 0.00000 0.00000 0.00176 0.00176 3.13198 D38 -0.02138 0.00000 0.00000 0.00142 0.00142 -0.01997 D39 0.00737 0.00001 0.00000 0.00017 0.00017 0.00754 D40 3.13895 0.00001 0.00000 -0.00017 -0.00017 3.13878 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.026477 0.001800 NO RMS Displacement 0.009717 0.001200 NO Predicted change in Energy=-3.758526D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.193517 -1.290780 1.595305 2 6 0 -0.245132 0.089565 1.466865 3 6 0 0.927038 -1.400089 -0.526490 4 6 0 0.417161 -2.064061 0.586765 5 1 0 -0.724163 -1.791415 2.405739 6 1 0 0.352286 -3.146314 0.609583 7 1 0 1.218631 -1.949611 -1.423610 8 1 0 -0.795127 0.691646 2.190783 9 16 0 -1.594653 0.117381 -0.427264 10 8 0 -1.855923 1.506094 -0.621241 11 8 0 -0.770619 -0.821637 -1.204939 12 6 0 1.444295 -0.012898 -0.380201 13 6 0 0.801880 0.791711 0.692652 14 6 0 2.429788 0.436700 -1.169006 15 6 0 1.144331 2.058776 0.969333 16 1 0 2.850322 1.429963 -1.089278 17 1 0 2.884709 -0.154377 -1.950942 18 1 0 1.908014 2.603152 0.434564 19 1 0 0.675478 2.643333 1.747116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387268 0.000000 3 C 2.402001 2.750730 0.000000 4 C 1.409980 2.418949 1.392900 0.000000 5 H 1.090424 2.156164 3.387857 2.164630 0.000000 6 H 2.170842 3.400405 2.161089 1.084436 2.494127 7 H 3.397362 3.828275 1.091708 2.167271 4.296905 8 H 2.155584 1.090437 3.837288 3.411222 2.493358 9 S 2.834940 2.325877 2.944738 3.135975 3.525218 10 O 3.936899 2.993558 4.024891 4.401385 4.617040 11 O 2.897328 2.871405 1.917534 2.482869 3.738934 12 C 2.866712 2.505258 1.487701 2.489437 3.953075 13 C 2.478380 1.479409 2.511167 2.883514 3.454854 14 C 4.184176 3.771408 2.458633 3.658852 5.262196 15 C 3.660766 2.460882 3.774712 4.203918 4.514256 16 H 4.886142 4.232301 3.467700 4.575762 5.947215 17 H 4.831434 4.640778 2.722745 4.021896 5.889357 18 H 4.574545 3.466959 4.232242 4.901906 5.488726 19 H 4.031805 2.729065 4.645625 4.855173 4.696784 6 7 8 9 10 6 H 0.000000 7 H 2.513271 0.000000 8 H 4.306587 4.908696 0.000000 9 S 3.939204 3.630389 2.796997 0.000000 10 O 5.294905 4.694526 3.113855 1.426328 0.000000 11 O 3.155556 2.297228 3.717735 1.471586 2.633803 12 C 3.462724 2.211444 3.481573 3.042103 3.640999 13 C 3.964477 3.488136 2.191995 2.729891 3.049685 14 C 4.507481 2.688159 4.664038 4.104664 4.450951 15 C 5.277284 4.668925 2.668798 3.636142 3.440481 16 H 5.483487 3.767720 4.959154 4.681766 4.730074 17 H 4.682003 2.505346 5.604537 4.739212 5.196043 18 H 5.958799 4.965451 3.747683 4.380694 4.060232 19 H 5.909184 5.607464 2.483667 4.032599 3.648345 11 12 13 14 15 11 O 0.000000 12 C 2.498018 0.000000 13 C 2.945589 1.486978 0.000000 14 C 3.439085 1.339980 2.498376 0.000000 15 C 4.085495 2.490593 1.341372 2.975907 0.000000 16 H 4.265477 2.135779 2.789042 1.081563 2.746578 17 H 3.789878 2.135893 3.495976 1.080624 4.056472 18 H 4.646743 2.778955 2.138097 2.745396 1.079599 19 H 4.776175 3.488856 2.134567 4.055934 1.080035 16 17 18 19 16 H 0.000000 17 H 1.803824 0.000000 18 H 2.141590 3.774723 0.000000 19 H 3.774565 5.136489 1.800986 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.218091 1.282815 1.585570 2 6 0 0.270468 -0.097459 1.456669 3 6 0 -0.902959 1.392177 -0.535960 4 6 0 -0.393234 2.056077 0.577407 5 1 0 0.748617 1.783488 2.396060 6 1 0 -0.328971 3.138359 0.600567 7 1 0 -1.195050 1.941826 -1.432841 8 1 0 0.820953 -0.699462 2.180277 9 16 0 1.619616 -0.123886 -0.437745 10 8 0 1.881639 -1.512386 -0.632229 11 8 0 0.794888 0.814916 -1.214945 12 6 0 -1.419395 0.004644 -0.390019 13 6 0 -0.776303 -0.799949 0.682440 14 6 0 -2.404793 -0.445258 -1.178769 15 6 0 -1.117974 -2.067300 0.958776 16 1 0 -2.824744 -1.438787 -1.099280 17 1 0 -2.860211 0.145814 -1.960419 18 1 0 -1.881456 -2.611936 0.423985 19 1 0 -0.648629 -2.651843 1.736272 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2952888 1.1019129 0.9367036 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5649453883 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Exo TS\Exo(1)_TS(1)_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.000198 -0.001345 -0.007388 Ang= 0.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540738550E-02 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 1.0003 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 0.000004326 -0.000032589 -0.000005557 2 6 -0.000016774 0.000018104 -0.000028977 3 6 -0.000030275 0.000033858 -0.000028683 4 6 -0.000012225 -0.000002610 0.000026656 5 1 0.000000561 0.000000237 0.000001326 6 1 0.000004675 -0.000001921 0.000001223 7 1 0.000001564 -0.000007319 -0.000002512 8 1 -0.000000455 0.000000324 0.000003122 9 16 0.000000814 0.000007257 0.000031841 10 8 -0.000007869 0.000002997 -0.000007151 11 8 0.000018390 -0.000022316 -0.000008126 12 6 0.000014469 -0.000000136 0.000010961 13 6 0.000020115 -0.000000605 0.000006401 14 6 0.000005822 -0.000002767 -0.000001104 15 6 -0.000003780 0.000005251 0.000002062 16 1 -0.000000316 0.000000573 -0.000001191 17 1 0.000000415 0.000000439 0.000000629 18 1 0.000000087 0.000001199 -0.000000870 19 1 0.000000458 0.000000024 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033858 RMS 0.000012825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025847 RMS 0.000008560 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06467 0.00177 0.01054 0.01150 0.01224 Eigenvalues --- 0.01529 0.01706 0.01902 0.01936 0.02025 Eigenvalues --- 0.02424 0.02886 0.03979 0.04404 0.04552 Eigenvalues --- 0.04703 0.06588 0.07714 0.08034 0.08527 Eigenvalues --- 0.08591 0.10057 0.10317 0.10661 0.10774 Eigenvalues --- 0.10837 0.13639 0.14064 0.14687 0.15778 Eigenvalues --- 0.18078 0.19133 0.25852 0.26399 0.26830 Eigenvalues --- 0.26906 0.27161 0.27753 0.27920 0.28045 Eigenvalues --- 0.28374 0.36220 0.36771 0.38971 0.44703 Eigenvalues --- 0.50270 0.53276 0.61731 0.75510 0.76405 Eigenvalues --- 0.79147 Eigenvectors required to have negative eigenvalues: R8 R12 D9 D2 D17 1 0.74579 -0.20167 -0.19511 0.19104 -0.18717 D22 D4 D18 R6 R2 1 0.16917 0.16643 -0.15486 -0.14830 0.14817 RFO step: Lambda0=3.598003735D-08 Lambda=-5.78398291D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081424 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62156 0.00002 0.00000 -0.00004 -0.00004 2.62152 R2 2.66448 -0.00002 0.00000 0.00006 0.00006 2.66454 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.06063 0.00000 0.00000 0.00001 0.00001 2.06064 R5 2.79568 0.00001 0.00000 0.00000 0.00000 2.79568 R6 2.63220 0.00002 0.00000 -0.00006 -0.00006 2.63214 R7 2.06303 0.00001 0.00000 0.00001 0.00001 2.06304 R8 3.62361 -0.00002 0.00000 0.00069 0.00069 3.62431 R9 2.81135 0.00001 0.00000 -0.00002 -0.00002 2.81132 R10 2.04929 0.00000 0.00000 0.00001 0.00001 2.04929 R11 2.69537 0.00001 0.00000 -0.00003 -0.00003 2.69534 R12 2.78089 0.00002 0.00000 -0.00011 -0.00011 2.78079 R13 2.80998 0.00000 0.00000 -0.00001 -0.00001 2.80997 R14 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R15 2.53483 0.00001 0.00000 0.00001 0.00001 2.53484 R16 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.04015 0.00000 0.00000 0.00001 0.00001 2.04015 R19 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 A1 2.08931 0.00000 0.00000 -0.00001 -0.00001 2.08930 A2 2.10312 0.00000 0.00000 0.00002 0.00002 2.10313 A3 2.08357 0.00000 0.00000 -0.00001 -0.00001 2.08356 A4 2.10214 0.00000 0.00000 -0.00001 -0.00001 2.10213 A5 2.08790 0.00000 0.00000 0.00011 0.00011 2.08801 A6 2.02899 0.00000 0.00000 -0.00001 -0.00001 2.02899 A7 2.11135 0.00000 0.00000 -0.00001 -0.00001 2.11134 A8 1.67348 -0.00003 0.00000 -0.00009 -0.00009 1.67339 A9 2.08652 0.00001 0.00000 -0.00006 -0.00006 2.08646 A10 1.66852 0.00001 0.00000 -0.00014 -0.00014 1.66838 A11 2.04574 0.00000 0.00000 0.00007 0.00007 2.04581 A12 1.63216 0.00002 0.00000 0.00024 0.00024 1.63240 A13 2.05872 -0.00001 0.00000 0.00000 0.00000 2.05873 A14 2.10176 0.00000 0.00000 -0.00001 -0.00001 2.10175 A15 2.11115 0.00000 0.00000 0.00002 0.00002 2.11117 A16 2.28098 0.00000 0.00000 0.00011 0.00011 2.28110 A17 2.09586 -0.00002 0.00000 -0.00005 -0.00005 2.09582 A18 2.01007 0.00000 0.00000 -0.00001 -0.00001 2.01006 A19 2.10677 0.00000 0.00000 -0.00002 -0.00002 2.10675 A20 2.16628 0.00000 0.00000 0.00003 0.00003 2.16630 A21 2.01144 -0.00001 0.00000 0.00001 0.00001 2.01144 A22 2.11889 0.00000 0.00000 -0.00002 -0.00002 2.11886 A23 2.15275 0.00001 0.00000 0.00002 0.00002 2.15277 A24 2.15400 0.00000 0.00000 0.00001 0.00001 2.15401 A25 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A26 1.97357 0.00000 0.00000 -0.00001 -0.00001 1.97357 A27 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A28 2.15193 0.00000 0.00000 0.00001 0.00001 2.15194 A29 1.97239 0.00000 0.00000 -0.00001 -0.00001 1.97238 D1 3.04100 0.00000 0.00000 -0.00006 -0.00006 3.04093 D2 -0.49169 -0.00001 0.00000 0.00019 0.00019 -0.49150 D3 0.02879 0.00000 0.00000 -0.00004 -0.00004 0.02875 D4 2.77929 -0.00001 0.00000 0.00021 0.00021 2.77950 D5 -0.02243 0.00000 0.00000 0.00013 0.00013 -0.02230 D6 -3.00289 0.00000 0.00000 0.00006 0.00006 -3.00282 D7 2.99123 0.00000 0.00000 0.00011 0.00011 2.99134 D8 0.01077 0.00000 0.00000 0.00005 0.00005 0.01082 D9 0.47680 0.00001 0.00000 -0.00073 -0.00073 0.47607 D10 -2.64895 0.00000 0.00000 -0.00090 -0.00090 -2.64985 D11 -3.03998 0.00000 0.00000 -0.00049 -0.00049 -3.04047 D12 0.11746 0.00000 0.00000 -0.00066 -0.00066 0.11680 D13 -2.91665 0.00001 0.00000 0.00008 0.00008 -2.91657 D14 0.06289 0.00000 0.00000 0.00015 0.00015 0.06304 D15 -1.16870 0.00000 0.00000 -0.00014 -0.00014 -1.16884 D16 1.81085 0.00000 0.00000 -0.00008 -0.00008 1.81077 D17 0.53175 0.00001 0.00000 0.00007 0.00007 0.53182 D18 -2.77189 0.00001 0.00000 0.00014 0.00014 -2.77175 D19 1.12059 0.00000 0.00000 -0.00042 -0.00042 1.12017 D20 -3.03330 -0.00001 0.00000 -0.00047 -0.00047 -3.03377 D21 -0.97732 0.00000 0.00000 -0.00039 -0.00039 -0.97770 D22 -0.51146 -0.00001 0.00000 -0.00062 -0.00062 -0.51208 D23 2.61813 0.00000 0.00000 -0.00081 -0.00081 2.61733 D24 2.92560 0.00000 0.00000 -0.00062 -0.00062 2.92498 D25 -0.22799 0.00000 0.00000 -0.00080 -0.00080 -0.22880 D26 1.21281 -0.00002 0.00000 -0.00059 -0.00059 1.21222 D27 -1.94078 -0.00002 0.00000 -0.00078 -0.00078 -1.94156 D28 1.84425 0.00002 0.00000 0.00109 0.00109 1.84534 D29 0.01225 -0.00001 0.00000 0.00090 0.00090 0.01315 D30 3.13765 0.00000 0.00000 0.00107 0.00107 3.13873 D31 -3.11688 -0.00001 0.00000 0.00110 0.00110 -3.11579 D32 0.00852 0.00000 0.00000 0.00127 0.00127 0.00979 D33 -3.12233 0.00000 0.00000 0.00018 0.00018 -3.12215 D34 0.02139 0.00000 0.00000 0.00016 0.00016 0.02155 D35 0.00615 0.00000 0.00000 -0.00003 -0.00003 0.00612 D36 -3.13332 0.00000 0.00000 -0.00004 -0.00004 -3.13337 D37 3.13198 0.00000 0.00000 0.00013 0.00013 3.13210 D38 -0.01997 0.00000 0.00000 0.00014 0.00014 -0.01982 D39 0.00754 0.00000 0.00000 -0.00005 -0.00005 0.00749 D40 3.13878 0.00000 0.00000 -0.00004 -0.00004 3.13874 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003038 0.001800 NO RMS Displacement 0.000814 0.001200 YES Predicted change in Energy=-1.092988D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.193275 -1.290839 1.595223 2 6 0 -0.244721 0.089515 1.467039 3 6 0 0.926904 -1.399938 -0.526783 4 6 0 0.417068 -2.064038 0.586373 5 1 0 -0.723809 -1.791556 2.405678 6 1 0 0.351989 -3.146288 0.608989 7 1 0 1.218147 -1.949320 -1.424110 8 1 0 -0.794513 0.691534 2.191172 9 16 0 -1.595140 0.117362 -0.426704 10 8 0 -1.857531 1.505886 -0.620386 11 8 0 -0.771150 -0.821123 -1.204961 12 6 0 1.444573 -0.012951 -0.380151 13 6 0 0.802004 0.791761 0.692527 14 6 0 2.430681 0.436292 -1.168393 15 6 0 1.143937 2.059081 0.968711 16 1 0 2.851657 1.429338 -1.088311 17 1 0 2.885721 -0.154891 -1.950177 18 1 0 1.907316 2.603598 0.433647 19 1 0 0.674940 2.643715 1.746350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387247 0.000000 3 C 2.402002 2.750728 0.000000 4 C 1.410013 2.418952 1.392866 0.000000 5 H 1.090423 2.156153 3.387853 2.164653 0.000000 6 H 2.170866 3.400401 2.161074 1.084440 2.494139 7 H 3.397364 3.828260 1.091714 2.167240 4.296902 8 H 2.155561 1.090443 3.837292 3.411230 2.493341 9 S 2.834862 2.326085 2.944982 3.135891 3.524993 10 O 3.937047 2.994095 4.025625 4.401639 4.616872 11 O 2.897517 2.871580 1.917900 2.483058 3.739077 12 C 2.866643 2.505260 1.487688 2.489356 3.952994 13 C 2.478439 1.479410 2.511147 2.883580 3.454927 14 C 4.183981 3.771410 2.458607 3.658619 5.261948 15 C 3.660958 2.460873 3.774708 4.204121 4.514505 16 H 4.885931 4.232316 3.467678 4.575529 5.946938 17 H 4.831196 4.640773 2.722712 4.021589 5.889046 18 H 4.574755 3.466956 4.232250 4.902142 5.488999 19 H 4.032040 2.729053 4.645616 4.855408 4.697110 6 7 8 9 10 6 H 0.000000 7 H 2.513256 0.000000 8 H 4.306581 4.908684 0.000000 9 S 3.938956 3.630506 2.797133 0.000000 10 O 5.294909 4.695127 3.114166 1.426311 0.000000 11 O 3.155669 2.297424 3.717848 1.471529 2.633804 12 C 3.462649 2.211481 3.481595 3.042861 3.642591 13 C 3.964558 3.488101 2.191997 2.730164 3.050712 14 C 4.507208 2.688266 4.664086 4.105978 4.453438 15 C 5.277541 4.668873 2.668742 3.635932 3.440939 16 H 5.483203 3.767817 4.959226 4.683269 4.732998 17 H 4.681622 2.505499 5.604581 4.740591 5.198554 18 H 5.959109 4.965409 3.747635 4.380500 4.060792 19 H 5.909485 5.607393 2.483580 4.032107 3.648218 11 12 13 14 15 11 O 0.000000 12 C 2.498576 0.000000 13 C 2.945618 1.486974 0.000000 14 C 3.440080 1.339983 2.498393 0.000000 15 C 4.085092 2.490607 1.341379 2.975965 0.000000 16 H 4.266487 2.135784 2.789079 1.081561 2.746675 17 H 3.791031 2.135892 3.495984 1.080623 4.056524 18 H 4.646282 2.778980 2.138104 2.745480 1.079602 19 H 4.775616 3.488870 2.134578 4.055991 1.080036 16 17 18 19 16 H 0.000000 17 H 1.803816 0.000000 18 H 2.141734 3.774805 0.000000 19 H 3.774667 5.136541 1.800986 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216904 1.282575 1.585726 2 6 0 0.270186 -0.097625 1.456647 3 6 0 -0.904192 1.391494 -0.535804 4 6 0 -0.394858 2.055582 0.577589 5 1 0 0.747050 1.783500 2.396308 6 1 0 -0.331246 3.137904 0.600869 7 1 0 -1.196509 1.941048 -1.432677 8 1 0 0.821061 -0.699354 2.180198 9 16 0 1.619955 -0.122428 -0.437602 10 8 0 1.884168 -1.510470 -0.632261 11 8 0 0.794404 0.815426 -1.214964 12 6 0 -1.419916 0.003709 -0.389866 13 6 0 -0.775862 -0.800806 0.682067 14 6 0 -2.405697 -0.446377 -1.178036 15 6 0 -1.115966 -2.068767 0.957569 16 1 0 -2.825289 -1.440046 -1.098434 17 1 0 -2.861826 0.144681 -1.959280 18 1 0 -1.878796 -2.613985 0.422436 19 1 0 -0.645890 -2.653254 1.734667 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955754 1.1015600 0.9363759 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5527127836 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Exo TS\Exo(1)_TS(1)_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000128 -0.000008 -0.000420 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540397143E-02 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 1.0003 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 0.000000836 0.000003541 0.000004264 2 6 0.000001103 -0.000001882 0.000001514 3 6 0.000005154 -0.000003843 0.000002788 4 6 0.000003875 -0.000002312 -0.000003211 5 1 0.000000005 0.000000072 0.000000073 6 1 -0.000000342 0.000000088 -0.000000300 7 1 0.000000637 0.000001448 -0.000000276 8 1 0.000000065 0.000000045 0.000000155 9 16 -0.000001211 0.000002121 -0.000012501 10 8 0.000004219 -0.000001950 0.000003639 11 8 -0.000005008 0.000003931 0.000005860 12 6 -0.000006036 -0.000000838 -0.000000201 13 6 -0.000003491 -0.000000066 -0.000001873 14 6 -0.000000380 -0.000000040 -0.000000317 15 6 0.000000389 -0.000000280 0.000000242 16 1 0.000000178 -0.000000038 0.000000193 17 1 -0.000000048 0.000000009 -0.000000161 18 1 0.000000054 -0.000000037 0.000000117 19 1 0.000000004 0.000000030 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012501 RMS 0.000002799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011267 RMS 0.000002722 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06750 0.00162 0.01057 0.01127 0.01229 Eigenvalues --- 0.01559 0.01715 0.01905 0.01945 0.02024 Eigenvalues --- 0.02426 0.02887 0.04035 0.04399 0.04558 Eigenvalues --- 0.04725 0.06591 0.07759 0.08103 0.08527 Eigenvalues --- 0.08591 0.10054 0.10321 0.10661 0.10774 Eigenvalues --- 0.10837 0.13651 0.14133 0.14688 0.15780 Eigenvalues --- 0.18088 0.19218 0.25853 0.26401 0.26830 Eigenvalues --- 0.26906 0.27170 0.27770 0.27920 0.28045 Eigenvalues --- 0.28393 0.36249 0.36773 0.38975 0.44706 Eigenvalues --- 0.50281 0.53284 0.61735 0.75519 0.76424 Eigenvalues --- 0.79248 Eigenvectors required to have negative eigenvalues: R8 R12 D9 D17 D2 1 0.75509 -0.20219 -0.19679 -0.18641 0.18532 D22 D4 D18 D10 R2 1 0.16124 0.16044 -0.15222 -0.14915 0.14837 RFO step: Lambda0=1.000805078D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015922 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62152 0.00000 0.00000 0.00001 0.00001 2.62153 R2 2.66454 0.00000 0.00000 0.00000 0.00000 2.66453 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R5 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R6 2.63214 0.00000 0.00000 0.00001 0.00001 2.63214 R7 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R8 3.62431 0.00000 0.00000 -0.00006 -0.00006 3.62425 R9 2.81132 0.00000 0.00000 0.00000 0.00000 2.81132 R10 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R11 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 R12 2.78079 -0.00001 0.00000 0.00001 0.00001 2.78079 R13 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R14 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R15 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R16 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R19 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 A1 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A2 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A3 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A4 2.10213 0.00000 0.00000 -0.00001 -0.00001 2.10212 A5 2.08801 0.00000 0.00000 -0.00002 -0.00002 2.08799 A6 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A7 2.11134 0.00000 0.00000 0.00001 0.00001 2.11135 A8 1.67339 0.00001 0.00000 0.00002 0.00002 1.67340 A9 2.08646 0.00000 0.00000 0.00000 0.00000 2.08646 A10 1.66838 0.00000 0.00000 0.00002 0.00002 1.66839 A11 2.04581 0.00000 0.00000 -0.00001 -0.00001 2.04580 A12 1.63240 -0.00001 0.00000 -0.00005 -0.00005 1.63235 A13 2.05873 0.00000 0.00000 -0.00001 -0.00001 2.05872 A14 2.10175 0.00000 0.00000 0.00001 0.00001 2.10176 A15 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A16 2.28110 0.00000 0.00000 -0.00001 -0.00001 2.28108 A17 2.09582 0.00000 0.00000 0.00002 0.00002 2.09584 A18 2.01006 0.00000 0.00000 0.00001 0.00001 2.01007 A19 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A20 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A21 2.01144 0.00000 0.00000 -0.00001 -0.00001 2.01144 A22 2.11886 0.00000 0.00000 0.00001 0.00001 2.11887 A23 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A24 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A25 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A26 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A27 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A28 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A29 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 D1 3.04093 0.00000 0.00000 0.00002 0.00002 3.04096 D2 -0.49150 0.00000 0.00000 -0.00005 -0.00005 -0.49156 D3 0.02875 0.00000 0.00000 0.00003 0.00003 0.02878 D4 2.77950 0.00000 0.00000 -0.00005 -0.00005 2.77945 D5 -0.02230 0.00000 0.00000 -0.00001 -0.00001 -0.02231 D6 -3.00282 0.00000 0.00000 0.00000 0.00000 -3.00282 D7 2.99134 0.00000 0.00000 -0.00001 -0.00001 2.99133 D8 0.01082 0.00000 0.00000 0.00000 0.00000 0.01082 D9 0.47607 0.00000 0.00000 0.00013 0.00013 0.47620 D10 -2.64985 0.00000 0.00000 0.00016 0.00016 -2.64969 D11 -3.04047 0.00000 0.00000 0.00006 0.00006 -3.04041 D12 0.11680 0.00000 0.00000 0.00008 0.00008 0.11688 D13 -2.91657 0.00000 0.00000 0.00001 0.00001 -2.91657 D14 0.06304 0.00000 0.00000 0.00000 0.00000 0.06304 D15 -1.16884 0.00000 0.00000 0.00004 0.00004 -1.16880 D16 1.81077 0.00000 0.00000 0.00003 0.00003 1.81080 D17 0.53182 0.00000 0.00000 0.00000 0.00000 0.53181 D18 -2.77175 0.00000 0.00000 -0.00001 -0.00001 -2.77177 D19 1.12017 0.00000 0.00000 0.00019 0.00019 1.12036 D20 -3.03377 0.00000 0.00000 0.00021 0.00021 -3.03356 D21 -0.97770 0.00000 0.00000 0.00019 0.00019 -0.97751 D22 -0.51208 0.00000 0.00000 0.00008 0.00008 -0.51200 D23 2.61733 0.00000 0.00000 0.00009 0.00009 2.61741 D24 2.92498 0.00000 0.00000 0.00007 0.00007 2.92505 D25 -0.22880 0.00000 0.00000 0.00007 0.00007 -0.22872 D26 1.21222 0.00001 0.00000 0.00007 0.00007 1.21230 D27 -1.94156 0.00001 0.00000 0.00008 0.00008 -1.94148 D28 1.84534 -0.00001 0.00000 -0.00039 -0.00039 1.84495 D29 0.01315 0.00000 0.00000 -0.00014 -0.00014 0.01301 D30 3.13873 0.00000 0.00000 -0.00017 -0.00017 3.13856 D31 -3.11579 0.00000 0.00000 -0.00014 -0.00014 -3.11593 D32 0.00979 0.00000 0.00000 -0.00017 -0.00017 0.00962 D33 -3.12215 0.00000 0.00000 -0.00001 -0.00001 -3.12216 D34 0.02155 0.00000 0.00000 0.00000 0.00000 0.02154 D35 0.00612 0.00000 0.00000 -0.00001 -0.00001 0.00611 D36 -3.13337 0.00000 0.00000 0.00000 0.00000 -3.13337 D37 3.13210 0.00000 0.00000 -0.00001 -0.00001 3.13209 D38 -0.01982 0.00000 0.00000 -0.00002 -0.00002 -0.01984 D39 0.00749 0.00000 0.00000 0.00001 0.00001 0.00750 D40 3.13874 0.00000 0.00000 0.00000 0.00000 3.13875 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000917 0.001800 YES RMS Displacement 0.000159 0.001200 YES Predicted change in Energy=-3.086352D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 -DE/DX = 0.0 ! ! R2 R(1,4) 1.41 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0904 -DE/DX = 0.0 ! ! R5 R(2,13) 1.4794 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3929 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0917 -DE/DX = 0.0 ! ! R8 R(3,11) 1.9179 -DE/DX = 0.0 ! ! R9 R(3,12) 1.4877 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0844 -DE/DX = 0.0 ! ! R11 R(9,10) 1.4263 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4715 -DE/DX = 0.0 ! ! R13 R(12,13) 1.487 -DE/DX = 0.0 ! ! R14 R(12,14) 1.34 -DE/DX = 0.0 ! ! R15 R(13,15) 1.3414 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0816 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0806 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0796 -DE/DX = 0.0 ! ! R19 R(15,19) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.708 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.5006 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.3791 -DE/DX = 0.0 ! ! A4 A(1,2,8) 120.443 -DE/DX = 0.0 ! ! A5 A(1,2,13) 119.6339 -DE/DX = 0.0 ! ! A6 A(8,2,13) 116.2524 -DE/DX = 0.0 ! ! A7 A(4,3,7) 120.9707 -DE/DX = 0.0 ! ! A8 A(4,3,11) 95.8781 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.5453 -DE/DX = 0.0 ! ! A10 A(7,3,11) 95.5909 -DE/DX = 0.0 ! ! A11 A(7,3,12) 117.2162 -DE/DX = 0.0 ! ! A12 A(11,3,12) 93.5297 -DE/DX = 0.0 ! ! A13 A(1,4,3) 117.9563 -DE/DX = 0.0 ! ! A14 A(1,4,6) 120.4215 -DE/DX = 0.0 ! ! A15 A(3,4,6) 120.9612 -DE/DX = 0.0 ! ! A16 A(10,9,11) 130.6972 -DE/DX = 0.0 ! ! A17 A(3,11,9) 120.0814 -DE/DX = 0.0 ! ! A18 A(3,12,13) 115.1681 -DE/DX = 0.0 ! ! A19 A(3,12,14) 120.7079 -DE/DX = 0.0 ! ! A20 A(13,12,14) 124.12 -DE/DX = 0.0 ! ! A21 A(2,13,12) 115.2473 -DE/DX = 0.0 ! ! A22 A(2,13,15) 121.4019 -DE/DX = 0.0 ! ! A23 A(12,13,15) 123.3444 -DE/DX = 0.0 ! ! A24 A(12,14,16) 123.4154 -DE/DX = 0.0 ! ! A25 A(12,14,17) 123.5074 -DE/DX = 0.0 ! ! A26 A(16,14,17) 113.0771 -DE/DX = 0.0 ! ! A27 A(13,15,18) 123.6917 -DE/DX = 0.0 ! ! A28 A(13,15,19) 123.2969 -DE/DX = 0.0 ! ! A29 A(18,15,19) 113.0091 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 174.2327 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) -28.161 -DE/DX = 0.0 ! ! D3 D(5,1,2,8) 1.6473 -DE/DX = 0.0 ! ! D4 D(5,1,2,13) 159.2536 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -1.2776 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) -172.049 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) 171.3914 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) 0.6199 -DE/DX = 0.0 ! ! D9 D(1,2,13,12) 27.2768 -DE/DX = 0.0 ! ! D10 D(1,2,13,15) -151.8249 -DE/DX = 0.0 ! ! D11 D(8,2,13,12) -174.2059 -DE/DX = 0.0 ! ! D12 D(8,2,13,15) 6.6924 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) -167.1073 -DE/DX = 0.0 ! ! D14 D(7,3,4,6) 3.6119 -DE/DX = 0.0 ! ! D15 D(11,3,4,1) -66.9696 -DE/DX = 0.0 ! ! D16 D(11,3,4,6) 103.7496 -DE/DX = 0.0 ! ! D17 D(12,3,4,1) 30.471 -DE/DX = 0.0 ! ! D18 D(12,3,4,6) -158.8098 -DE/DX = 0.0 ! ! D19 D(4,3,11,9) 64.1811 -DE/DX = 0.0 ! ! D20 D(7,3,11,9) -173.8222 -DE/DX = 0.0 ! ! D21 D(12,3,11,9) -56.0182 -DE/DX = 0.0 ! ! D22 D(4,3,12,13) -29.3401 -DE/DX = 0.0 ! ! D23 D(4,3,12,14) 149.9617 -DE/DX = 0.0 ! ! D24 D(7,3,12,13) 167.589 -DE/DX = 0.0 ! ! D25 D(7,3,12,14) -13.1091 -DE/DX = 0.0 ! ! D26 D(11,3,12,13) 69.4552 -DE/DX = 0.0 ! ! D27 D(11,3,12,14) -111.2429 -DE/DX = 0.0 ! ! D28 D(10,9,11,3) 105.7304 -DE/DX = 0.0 ! ! D29 D(3,12,13,2) 0.7536 -DE/DX = 0.0 ! ! D30 D(3,12,13,15) 179.8358 -DE/DX = 0.0 ! ! D31 D(14,12,13,2) -178.5214 -DE/DX = 0.0 ! ! D32 D(14,12,13,15) 0.5608 -DE/DX = 0.0 ! ! D33 D(3,12,14,16) -178.886 -DE/DX = 0.0 ! ! D34 D(3,12,14,17) 1.2346 -DE/DX = 0.0 ! ! D35 D(13,12,14,16) 0.3507 -DE/DX = 0.0 ! ! D36 D(13,12,14,17) -179.5286 -DE/DX = 0.0 ! ! D37 D(2,13,15,18) 179.4564 -DE/DX = 0.0 ! ! D38 D(2,13,15,19) -1.1358 -DE/DX = 0.0 ! ! D39 D(12,13,15,18) 0.429 -DE/DX = 0.0 ! ! D40 D(12,13,15,19) 179.8368 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.193275 -1.290839 1.595223 2 6 0 -0.244721 0.089515 1.467039 3 6 0 0.926904 -1.399938 -0.526783 4 6 0 0.417068 -2.064038 0.586373 5 1 0 -0.723809 -1.791556 2.405678 6 1 0 0.351989 -3.146288 0.608989 7 1 0 1.218147 -1.949320 -1.424110 8 1 0 -0.794513 0.691534 2.191172 9 16 0 -1.595140 0.117362 -0.426704 10 8 0 -1.857531 1.505886 -0.620386 11 8 0 -0.771150 -0.821123 -1.204961 12 6 0 1.444573 -0.012951 -0.380151 13 6 0 0.802004 0.791761 0.692527 14 6 0 2.430681 0.436292 -1.168393 15 6 0 1.143937 2.059081 0.968711 16 1 0 2.851657 1.429338 -1.088311 17 1 0 2.885721 -0.154891 -1.950177 18 1 0 1.907316 2.603598 0.433647 19 1 0 0.674940 2.643715 1.746350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387247 0.000000 3 C 2.402002 2.750728 0.000000 4 C 1.410013 2.418952 1.392866 0.000000 5 H 1.090423 2.156153 3.387853 2.164653 0.000000 6 H 2.170866 3.400401 2.161074 1.084440 2.494139 7 H 3.397364 3.828260 1.091714 2.167240 4.296902 8 H 2.155561 1.090443 3.837292 3.411230 2.493341 9 S 2.834862 2.326085 2.944982 3.135891 3.524993 10 O 3.937047 2.994095 4.025625 4.401639 4.616872 11 O 2.897517 2.871580 1.917900 2.483058 3.739077 12 C 2.866643 2.505260 1.487688 2.489356 3.952994 13 C 2.478439 1.479410 2.511147 2.883580 3.454927 14 C 4.183981 3.771410 2.458607 3.658619 5.261948 15 C 3.660958 2.460873 3.774708 4.204121 4.514505 16 H 4.885931 4.232316 3.467678 4.575529 5.946938 17 H 4.831196 4.640773 2.722712 4.021589 5.889046 18 H 4.574755 3.466956 4.232250 4.902142 5.488999 19 H 4.032040 2.729053 4.645616 4.855408 4.697110 6 7 8 9 10 6 H 0.000000 7 H 2.513256 0.000000 8 H 4.306581 4.908684 0.000000 9 S 3.938956 3.630506 2.797133 0.000000 10 O 5.294909 4.695127 3.114166 1.426311 0.000000 11 O 3.155669 2.297424 3.717848 1.471529 2.633804 12 C 3.462649 2.211481 3.481595 3.042861 3.642591 13 C 3.964558 3.488101 2.191997 2.730164 3.050712 14 C 4.507208 2.688266 4.664086 4.105978 4.453438 15 C 5.277541 4.668873 2.668742 3.635932 3.440939 16 H 5.483203 3.767817 4.959226 4.683269 4.732998 17 H 4.681622 2.505499 5.604581 4.740591 5.198554 18 H 5.959109 4.965409 3.747635 4.380500 4.060792 19 H 5.909485 5.607393 2.483580 4.032107 3.648218 11 12 13 14 15 11 O 0.000000 12 C 2.498576 0.000000 13 C 2.945618 1.486974 0.000000 14 C 3.440080 1.339983 2.498393 0.000000 15 C 4.085092 2.490607 1.341379 2.975965 0.000000 16 H 4.266487 2.135784 2.789079 1.081561 2.746675 17 H 3.791031 2.135892 3.495984 1.080623 4.056524 18 H 4.646282 2.778980 2.138104 2.745480 1.079602 19 H 4.775616 3.488870 2.134578 4.055991 1.080036 16 17 18 19 16 H 0.000000 17 H 1.803816 0.000000 18 H 2.141734 3.774805 0.000000 19 H 3.774667 5.136541 1.800986 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216904 1.282575 1.585726 2 6 0 0.270186 -0.097625 1.456647 3 6 0 -0.904192 1.391494 -0.535804 4 6 0 -0.394858 2.055582 0.577589 5 1 0 0.747050 1.783500 2.396308 6 1 0 -0.331246 3.137904 0.600869 7 1 0 -1.196509 1.941048 -1.432677 8 1 0 0.821061 -0.699354 2.180198 9 16 0 1.619955 -0.122428 -0.437602 10 8 0 1.884168 -1.510470 -0.632261 11 8 0 0.794404 0.815426 -1.214964 12 6 0 -1.419916 0.003709 -0.389866 13 6 0 -0.775862 -0.800806 0.682067 14 6 0 -2.405697 -0.446377 -1.178036 15 6 0 -1.115966 -2.068767 0.957569 16 1 0 -2.825289 -1.440046 -1.098434 17 1 0 -2.861826 0.144681 -1.959280 18 1 0 -1.878796 -2.613985 0.422436 19 1 0 -0.645890 -2.653254 1.734667 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955754 1.1015600 0.9363759 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43331 -0.42619 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13394 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005680 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345772 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877263 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.339792 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863391 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833275 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856823 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832235 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.830056 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.612407 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.610837 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.021820 13 C 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 C 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.930443 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.319892 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.358008 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838874 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.843401 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841048 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.838983 Mulliken charges: 1 1 C -0.005680 2 C -0.345772 3 C 0.122737 4 C -0.339792 5 H 0.136609 6 H 0.166725 7 H 0.143177 8 H 0.167765 9 S 1.169944 10 O -0.612407 11 O -0.610837 12 C -0.021820 13 C 0.069557 14 C -0.319892 15 C -0.358008 16 H 0.161126 17 H 0.156599 18 H 0.158952 19 H 0.161017 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130929 2 C -0.178007 3 C 0.265914 4 C -0.173067 9 S 1.169944 10 O -0.612407 11 O -0.610837 12 C -0.021820 13 C 0.069557 14 C -0.002167 15 C -0.038038 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6165 Y= 1.0776 Z= 1.4847 Tot= 1.9354 N-N= 3.495527127836D+02 E-N=-6.274392783285D+02 KE=-3.453922579393D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RPM6|ZDO|C8H8O2S1|APS315|02-Mar-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-0.1932748682,-1.2908386062,1. 5952229301|C,-0.2447213513,0.0895148511,1.4670392046|C,0.9269041948,-1 .3999382672,-0.526782662|C,0.4170684306,-2.0640384366,0.5863725835|H,- 0.7238093279,-1.7915557263,2.4056783611|H,0.3519889833,-3.146287504,0. 6089892837|H,1.2181469961,-1.9493198698,-1.4241103036|H,-0.7945132515, 0.6915341777,2.1911716911|S,-1.595140131,0.1173615097,-0.426704352|O,- 1.8575309888,1.5058861959,-0.6203855012|O,-0.7711498305,-0.8211228865, -1.2049609168|C,1.4445732567,-0.0129507145,-0.3801506538|C,0.802004334 3,0.7917607477,0.6925267448|C,2.430681222,0.436292099,-1.1683925662|C, 1.1439365999,2.0590812248,0.9687105714|H,2.8516571835,1.4293376158,-1. 088311048|H,2.8857210013,-0.154890747,-1.9501769993|H,1.9073162859,2.6 035984153,0.4336471128|H,0.6749395709,2.643714861,1.7463495999||Versio n=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=3.742e-009|RMSF=2.799e- 006|Dipole=0.242188,-0.4246687,0.5837762|PG=C01 [X(C8H8O2S1)]||@ The impersonal hand of government can never replace the helping hand of a neighbor. -- Hubert H. Humphrey Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 02 16:27:27 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Exo TS\Exo(1)_TS(1)_aps315.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1932748682,-1.2908386062,1.5952229301 C,0,-0.2447213513,0.0895148511,1.4670392046 C,0,0.9269041948,-1.3999382672,-0.526782662 C,0,0.4170684306,-2.0640384366,0.5863725835 H,0,-0.7238093279,-1.7915557263,2.4056783611 H,0,0.3519889833,-3.146287504,0.6089892837 H,0,1.2181469961,-1.9493198698,-1.4241103036 H,0,-0.7945132515,0.6915341777,2.1911716911 S,0,-1.595140131,0.1173615097,-0.426704352 O,0,-1.8575309888,1.5058861959,-0.6203855012 O,0,-0.7711498305,-0.8211228865,-1.2049609168 C,0,1.4445732567,-0.0129507145,-0.3801506538 C,0,0.8020043343,0.7917607477,0.6925267448 C,0,2.430681222,0.436292099,-1.1683925662 C,0,1.1439365999,2.0590812248,0.9687105714 H,0,2.8516571835,1.4293376158,-1.088311048 H,0,2.8857210013,-0.154890747,-1.9501769993 H,0,1.9073162859,2.6035984153,0.4336471128 H,0,0.6749395709,2.643714861,1.7463495999 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.41 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0904 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0904 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.4794 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3929 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0917 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.9179 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.4877 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0844 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.4263 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4715 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.487 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.34 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.3414 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0816 calculate D2E/DX2 analytically ! ! R17 R(14,17) 1.0806 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0796 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.08 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.708 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.5006 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.3791 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 120.443 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 119.6339 calculate D2E/DX2 analytically ! ! A6 A(8,2,13) 116.2524 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 120.9707 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 95.8781 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 119.5453 calculate D2E/DX2 analytically ! ! A10 A(7,3,11) 95.5909 calculate D2E/DX2 analytically ! ! A11 A(7,3,12) 117.2162 calculate D2E/DX2 analytically ! ! A12 A(11,3,12) 93.5297 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 117.9563 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 120.4215 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 120.9612 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 130.6972 calculate D2E/DX2 analytically ! ! A17 A(3,11,9) 120.0814 calculate D2E/DX2 analytically ! ! A18 A(3,12,13) 115.1681 calculate D2E/DX2 analytically ! ! A19 A(3,12,14) 120.7079 calculate D2E/DX2 analytically ! ! A20 A(13,12,14) 124.12 calculate D2E/DX2 analytically ! ! A21 A(2,13,12) 115.2473 calculate D2E/DX2 analytically ! ! A22 A(2,13,15) 121.4019 calculate D2E/DX2 analytically ! ! A23 A(12,13,15) 123.3444 calculate D2E/DX2 analytically ! ! A24 A(12,14,16) 123.4154 calculate D2E/DX2 analytically ! ! A25 A(12,14,17) 123.5074 calculate D2E/DX2 analytically ! ! A26 A(16,14,17) 113.0771 calculate D2E/DX2 analytically ! ! A27 A(13,15,18) 123.6917 calculate D2E/DX2 analytically ! ! A28 A(13,15,19) 123.2969 calculate D2E/DX2 analytically ! ! A29 A(18,15,19) 113.0091 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 174.2327 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) -28.161 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,8) 1.6473 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,13) 159.2536 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -1.2776 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) -172.049 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) 171.3914 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) 0.6199 calculate D2E/DX2 analytically ! ! D9 D(1,2,13,12) 27.2768 calculate D2E/DX2 analytically ! ! D10 D(1,2,13,15) -151.8249 calculate D2E/DX2 analytically ! ! D11 D(8,2,13,12) -174.2059 calculate D2E/DX2 analytically ! ! D12 D(8,2,13,15) 6.6924 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) -167.1073 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,6) 3.6119 calculate D2E/DX2 analytically ! ! D15 D(11,3,4,1) -66.9696 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,6) 103.7496 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,1) 30.471 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,6) -158.8098 calculate D2E/DX2 analytically ! ! D19 D(4,3,11,9) 64.1811 calculate D2E/DX2 analytically ! ! D20 D(7,3,11,9) -173.8222 calculate D2E/DX2 analytically ! ! D21 D(12,3,11,9) -56.0182 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,13) -29.3401 calculate D2E/DX2 analytically ! ! D23 D(4,3,12,14) 149.9617 calculate D2E/DX2 analytically ! ! D24 D(7,3,12,13) 167.589 calculate D2E/DX2 analytically ! ! D25 D(7,3,12,14) -13.1091 calculate D2E/DX2 analytically ! ! D26 D(11,3,12,13) 69.4552 calculate D2E/DX2 analytically ! ! D27 D(11,3,12,14) -111.2429 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,3) 105.7304 calculate D2E/DX2 analytically ! ! D29 D(3,12,13,2) 0.7536 calculate D2E/DX2 analytically ! ! D30 D(3,12,13,15) 179.8358 calculate D2E/DX2 analytically ! ! D31 D(14,12,13,2) -178.5214 calculate D2E/DX2 analytically ! ! D32 D(14,12,13,15) 0.5608 calculate D2E/DX2 analytically ! ! D33 D(3,12,14,16) -178.886 calculate D2E/DX2 analytically ! ! D34 D(3,12,14,17) 1.2346 calculate D2E/DX2 analytically ! ! D35 D(13,12,14,16) 0.3507 calculate D2E/DX2 analytically ! ! D36 D(13,12,14,17) -179.5286 calculate D2E/DX2 analytically ! ! D37 D(2,13,15,18) 179.4564 calculate D2E/DX2 analytically ! ! D38 D(2,13,15,19) -1.1358 calculate D2E/DX2 analytically ! ! D39 D(12,13,15,18) 0.429 calculate D2E/DX2 analytically ! ! D40 D(12,13,15,19) 179.8368 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.193275 -1.290839 1.595223 2 6 0 -0.244721 0.089515 1.467039 3 6 0 0.926904 -1.399938 -0.526783 4 6 0 0.417068 -2.064038 0.586373 5 1 0 -0.723809 -1.791556 2.405678 6 1 0 0.351989 -3.146288 0.608989 7 1 0 1.218147 -1.949320 -1.424110 8 1 0 -0.794513 0.691534 2.191172 9 16 0 -1.595140 0.117362 -0.426704 10 8 0 -1.857531 1.505886 -0.620386 11 8 0 -0.771150 -0.821123 -1.204961 12 6 0 1.444573 -0.012951 -0.380151 13 6 0 0.802004 0.791761 0.692527 14 6 0 2.430681 0.436292 -1.168393 15 6 0 1.143937 2.059081 0.968711 16 1 0 2.851657 1.429338 -1.088311 17 1 0 2.885721 -0.154891 -1.950177 18 1 0 1.907316 2.603598 0.433647 19 1 0 0.674940 2.643715 1.746350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387247 0.000000 3 C 2.402002 2.750728 0.000000 4 C 1.410013 2.418952 1.392866 0.000000 5 H 1.090423 2.156153 3.387853 2.164653 0.000000 6 H 2.170866 3.400401 2.161074 1.084440 2.494139 7 H 3.397364 3.828260 1.091714 2.167240 4.296902 8 H 2.155561 1.090443 3.837292 3.411230 2.493341 9 S 2.834862 2.326085 2.944982 3.135891 3.524993 10 O 3.937047 2.994095 4.025625 4.401639 4.616872 11 O 2.897517 2.871580 1.917900 2.483058 3.739077 12 C 2.866643 2.505260 1.487688 2.489356 3.952994 13 C 2.478439 1.479410 2.511147 2.883580 3.454927 14 C 4.183981 3.771410 2.458607 3.658619 5.261948 15 C 3.660958 2.460873 3.774708 4.204121 4.514505 16 H 4.885931 4.232316 3.467678 4.575529 5.946938 17 H 4.831196 4.640773 2.722712 4.021589 5.889046 18 H 4.574755 3.466956 4.232250 4.902142 5.488999 19 H 4.032040 2.729053 4.645616 4.855408 4.697110 6 7 8 9 10 6 H 0.000000 7 H 2.513256 0.000000 8 H 4.306581 4.908684 0.000000 9 S 3.938956 3.630506 2.797133 0.000000 10 O 5.294909 4.695127 3.114166 1.426311 0.000000 11 O 3.155669 2.297424 3.717848 1.471529 2.633804 12 C 3.462649 2.211481 3.481595 3.042861 3.642591 13 C 3.964558 3.488101 2.191997 2.730164 3.050712 14 C 4.507208 2.688266 4.664086 4.105978 4.453438 15 C 5.277541 4.668873 2.668742 3.635932 3.440939 16 H 5.483203 3.767817 4.959226 4.683269 4.732998 17 H 4.681622 2.505499 5.604581 4.740591 5.198554 18 H 5.959109 4.965409 3.747635 4.380500 4.060792 19 H 5.909485 5.607393 2.483580 4.032107 3.648218 11 12 13 14 15 11 O 0.000000 12 C 2.498576 0.000000 13 C 2.945618 1.486974 0.000000 14 C 3.440080 1.339983 2.498393 0.000000 15 C 4.085092 2.490607 1.341379 2.975965 0.000000 16 H 4.266487 2.135784 2.789079 1.081561 2.746675 17 H 3.791031 2.135892 3.495984 1.080623 4.056524 18 H 4.646282 2.778980 2.138104 2.745480 1.079602 19 H 4.775616 3.488870 2.134578 4.055991 1.080036 16 17 18 19 16 H 0.000000 17 H 1.803816 0.000000 18 H 2.141734 3.774805 0.000000 19 H 3.774667 5.136541 1.800986 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216904 1.282575 1.585726 2 6 0 0.270186 -0.097625 1.456647 3 6 0 -0.904192 1.391494 -0.535804 4 6 0 -0.394858 2.055582 0.577589 5 1 0 0.747050 1.783500 2.396308 6 1 0 -0.331246 3.137904 0.600869 7 1 0 -1.196509 1.941048 -1.432677 8 1 0 0.821061 -0.699354 2.180198 9 16 0 1.619955 -0.122428 -0.437602 10 8 0 1.884168 -1.510470 -0.632261 11 8 0 0.794404 0.815426 -1.214964 12 6 0 -1.419916 0.003709 -0.389866 13 6 0 -0.775862 -0.800806 0.682067 14 6 0 -2.405697 -0.446377 -1.178036 15 6 0 -1.115966 -2.068767 0.957569 16 1 0 -2.825289 -1.440046 -1.098434 17 1 0 -2.861826 0.144681 -1.959280 18 1 0 -1.878796 -2.613985 0.422436 19 1 0 -0.645890 -2.653254 1.734667 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955754 1.1015600 0.9363759 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5527127836 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Exo TS\Exo(1)_TS(1)_aps315.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540396966E-02 A.U. after 2 cycles NFock= 1 Conv=0.43D-09 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.79D-08 Max=2.86D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.27D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43331 -0.42619 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13394 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005680 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345772 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877263 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.339792 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863391 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833275 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856823 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832235 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.830056 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.612407 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.610837 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.021820 13 C 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 C 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.930443 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.319892 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.358008 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838874 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.843401 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841048 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.838983 Mulliken charges: 1 1 C -0.005680 2 C -0.345772 3 C 0.122737 4 C -0.339792 5 H 0.136609 6 H 0.166725 7 H 0.143177 8 H 0.167765 9 S 1.169944 10 O -0.612407 11 O -0.610837 12 C -0.021820 13 C 0.069557 14 C -0.319892 15 C -0.358008 16 H 0.161126 17 H 0.156599 18 H 0.158952 19 H 0.161017 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130929 2 C -0.178007 3 C 0.265914 4 C -0.173067 9 S 1.169944 10 O -0.612407 11 O -0.610837 12 C -0.021820 13 C 0.069557 14 C -0.002167 15 C -0.038038 APT charges: 1 1 C 0.315993 2 C -0.604768 3 C 0.317495 4 C -0.749256 5 H 0.156114 6 H 0.217129 7 H 0.142628 8 H 0.180121 9 S 1.197297 10 O -0.678072 11 O -0.518508 12 C -0.021251 13 C 0.124505 14 C -0.384246 15 C -0.441863 16 H 0.162702 17 H 0.211959 18 H 0.158404 19 H 0.213621 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472108 2 C -0.424646 3 C 0.460123 4 C -0.532128 9 S 1.197297 10 O -0.678072 11 O -0.518508 12 C -0.021251 13 C 0.124505 14 C -0.009584 15 C -0.069839 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6165 Y= 1.0776 Z= 1.4847 Tot= 1.9354 N-N= 3.495527127836D+02 E-N=-6.274392783254D+02 KE=-3.453922579388D+01 Exact polarizability: 93.870 -11.220 130.080 19.083 -6.222 92.190 Approx polarizability: 69.769 -17.932 123.287 17.786 -5.505 75.208 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 --- -482.7714 -1.2811 -1.0531 -0.0304 0.0869 0.4952 Low frequencies --- 2.1866 53.3869 97.5947 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9083555 14.0295904 46.6163428 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 -- -482.7714 53.3869 97.5947 Red. masses -- 9.3134 4.0843 6.4760 Frc consts -- 1.2789 0.0069 0.0363 IR Inten -- 36.8286 0.2383 1.9949 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 -0.05 -0.04 0.01 -0.03 0.07 -0.11 -0.02 2 6 0.24 -0.05 -0.29 -0.05 0.01 -0.01 0.02 -0.11 -0.07 3 6 0.45 -0.19 -0.25 0.02 0.00 -0.06 -0.02 -0.01 0.03 4 6 0.07 -0.02 0.07 0.02 0.01 -0.07 0.05 -0.06 0.03 5 1 -0.22 -0.06 0.16 -0.07 0.02 -0.01 0.13 -0.16 -0.03 6 1 -0.28 -0.01 0.07 0.07 0.01 -0.10 0.07 -0.07 0.07 7 1 0.31 -0.08 -0.14 0.06 -0.03 -0.08 -0.03 0.03 0.06 8 1 0.11 0.02 -0.13 -0.08 0.02 0.03 0.04 -0.16 -0.13 9 16 -0.07 0.02 0.13 0.02 -0.01 0.04 0.03 0.06 -0.05 10 8 -0.04 0.01 -0.01 0.13 0.00 0.14 0.41 0.12 0.07 11 8 -0.36 0.13 0.14 0.00 -0.09 -0.02 -0.10 -0.09 -0.08 12 6 0.02 -0.04 -0.02 -0.07 0.04 0.02 -0.06 0.00 0.00 13 6 0.01 -0.02 0.00 0.01 -0.01 -0.07 -0.11 -0.02 0.01 14 6 -0.02 0.02 0.01 -0.25 0.14 0.19 -0.07 0.05 -0.02 15 6 -0.01 0.00 0.02 0.15 -0.08 -0.21 -0.32 0.06 0.14 16 1 -0.11 0.06 0.09 -0.35 0.19 0.28 -0.10 0.06 -0.04 17 1 0.03 0.01 -0.03 -0.32 0.17 0.25 -0.04 0.07 -0.01 18 1 -0.05 0.01 0.06 0.21 -0.10 -0.28 -0.45 0.15 0.24 19 1 0.01 -0.01 0.00 0.21 -0.12 -0.28 -0.38 0.05 0.17 4 5 6 A A A Frequencies -- 146.6737 181.2199 222.1647 Red. masses -- 6.8160 10.3125 5.5517 Frc consts -- 0.0864 0.1995 0.1614 IR Inten -- 5.2169 0.3183 14.9154 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.01 -0.04 -0.12 0.16 0.09 -0.03 -0.02 0.09 2 6 -0.06 -0.01 0.00 -0.11 0.14 0.15 -0.22 -0.03 0.28 3 6 0.04 -0.09 -0.12 0.04 0.06 0.00 0.22 -0.10 -0.07 4 6 -0.08 -0.05 -0.10 -0.03 0.12 0.01 0.22 -0.05 -0.09 5 1 -0.18 0.04 -0.03 -0.20 0.18 0.12 -0.07 0.00 0.10 6 1 -0.10 -0.04 -0.13 -0.04 0.12 -0.03 0.38 -0.06 -0.21 7 1 0.12 -0.16 -0.19 0.07 0.04 -0.02 0.19 -0.12 -0.08 8 1 -0.07 0.03 0.04 -0.18 0.20 0.24 -0.30 -0.02 0.34 9 16 0.14 0.01 0.08 -0.14 -0.21 0.03 -0.05 0.10 -0.05 10 8 0.00 0.03 -0.33 0.39 -0.03 -0.39 -0.05 0.11 -0.04 11 8 0.25 0.14 0.13 -0.14 -0.14 0.12 -0.04 0.03 -0.16 12 6 -0.01 -0.07 -0.03 0.01 0.07 0.04 0.08 -0.05 0.04 13 6 -0.04 -0.04 0.01 -0.02 0.10 0.08 -0.06 -0.05 0.12 14 6 -0.20 0.00 0.17 0.11 0.03 -0.06 0.06 0.00 0.04 15 6 -0.14 0.02 0.13 0.12 0.04 -0.03 -0.03 -0.10 -0.01 16 1 -0.32 0.06 0.32 0.13 0.02 -0.09 -0.07 0.06 0.13 17 1 -0.24 -0.01 0.18 0.18 0.00 -0.12 0.17 -0.02 -0.03 18 1 -0.16 0.01 0.17 0.23 -0.02 -0.13 0.11 -0.12 -0.20 19 1 -0.21 0.07 0.21 0.11 0.05 -0.02 -0.15 -0.11 0.04 7 8 9 A A A Frequencies -- 252.8298 296.5400 327.8701 Red. masses -- 4.6261 11.4273 3.0711 Frc consts -- 0.1742 0.5921 0.1945 IR Inten -- 13.8936 40.5797 16.3033 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 -0.16 -0.13 0.01 0.11 -0.02 0.04 0.03 2 6 -0.02 -0.02 -0.03 0.03 0.02 -0.01 0.01 0.03 0.04 3 6 -0.13 0.00 0.03 -0.01 0.00 0.05 0.03 0.03 -0.01 4 6 0.18 0.01 -0.12 -0.07 0.00 0.07 -0.02 0.03 0.03 5 1 0.47 -0.01 -0.30 -0.29 0.01 0.22 -0.05 0.05 0.04 6 1 0.38 0.01 -0.24 -0.13 0.00 0.10 -0.06 0.03 0.04 7 1 -0.21 -0.01 0.05 0.11 0.00 0.01 0.04 0.03 -0.02 8 1 -0.10 -0.04 0.03 0.02 0.02 0.00 0.00 0.03 0.04 9 16 -0.01 0.05 0.17 0.27 0.12 0.13 0.09 0.00 -0.06 10 8 -0.02 0.07 -0.10 -0.20 0.04 -0.21 -0.02 -0.03 0.01 11 8 -0.04 -0.03 0.08 -0.21 -0.50 -0.21 -0.08 -0.03 0.07 12 6 -0.13 0.01 0.05 -0.03 0.01 0.02 0.01 0.05 0.02 13 6 -0.10 0.01 0.03 0.02 0.02 -0.01 0.02 0.06 0.02 14 6 0.00 -0.11 -0.05 0.00 0.15 -0.10 0.04 -0.19 0.12 15 6 0.00 -0.04 -0.10 0.04 0.03 0.06 -0.16 0.06 -0.19 16 1 0.11 -0.16 -0.08 -0.05 0.16 -0.27 0.21 -0.25 0.31 17 1 0.02 -0.18 -0.11 0.11 0.27 -0.07 -0.10 -0.40 0.06 18 1 -0.01 -0.02 -0.12 0.01 0.01 0.12 -0.20 0.27 -0.37 19 1 0.07 -0.11 -0.20 0.10 0.06 0.04 -0.32 -0.15 -0.26 10 11 12 A A A Frequencies -- 334.9843 401.4627 427.4588 Red. masses -- 7.2737 2.5835 3.0197 Frc consts -- 0.4809 0.2453 0.3251 IR Inten -- 72.0610 0.0323 2.6786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.06 -0.08 -0.06 0.12 0.06 0.00 -0.01 2 6 0.15 -0.03 -0.06 -0.04 -0.03 -0.05 -0.05 0.00 0.10 3 6 -0.01 0.09 -0.01 0.02 0.06 0.00 -0.05 0.02 0.01 4 6 0.01 -0.02 0.03 0.16 -0.02 0.00 0.05 -0.01 -0.03 5 1 -0.19 -0.05 0.16 -0.27 -0.14 0.28 0.11 0.02 -0.05 6 1 0.00 -0.02 0.12 0.40 -0.03 -0.05 0.10 -0.02 -0.05 7 1 0.01 0.11 0.01 0.07 0.12 0.03 -0.16 0.08 0.08 8 1 0.15 -0.05 -0.07 -0.09 -0.11 -0.07 -0.17 0.00 0.19 9 16 -0.21 0.01 0.19 0.02 0.00 -0.02 0.00 0.01 0.00 10 8 0.01 0.08 -0.07 0.00 -0.01 0.01 -0.02 0.01 0.00 11 8 0.16 -0.08 -0.30 -0.01 0.01 0.02 -0.12 -0.02 0.12 12 6 0.15 0.04 -0.07 -0.11 0.08 -0.06 0.14 -0.07 -0.18 13 6 0.16 0.00 -0.11 -0.06 0.07 -0.11 0.16 -0.04 -0.16 14 6 0.03 -0.11 0.16 -0.06 -0.13 -0.02 -0.05 0.02 0.01 15 6 -0.08 0.08 -0.06 0.10 0.07 0.07 -0.01 0.05 0.04 16 1 0.21 -0.19 0.31 0.15 -0.21 0.11 0.09 -0.05 -0.14 17 1 -0.26 -0.23 0.25 -0.21 -0.30 -0.05 -0.38 0.19 0.32 18 1 -0.17 0.21 -0.08 0.07 -0.10 0.30 0.17 -0.05 -0.12 19 1 -0.24 0.02 -0.02 0.32 0.24 0.07 -0.36 0.24 0.39 13 14 15 A A A Frequencies -- 455.3104 490.9647 550.0937 Red. masses -- 2.7442 3.6169 3.3713 Frc consts -- 0.3352 0.5137 0.6011 IR Inten -- 7.1850 3.2455 3.2633 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.01 0.02 0.00 -0.05 -0.15 0.04 0.17 0.09 2 6 -0.05 0.00 0.08 -0.16 -0.06 -0.09 -0.06 0.14 -0.14 3 6 0.08 -0.04 -0.03 0.07 0.17 -0.01 0.08 -0.10 0.17 4 6 -0.11 -0.10 0.12 -0.06 0.17 0.05 0.06 0.12 0.10 5 1 0.42 0.03 -0.17 0.21 -0.17 -0.21 0.08 0.03 0.13 6 1 -0.42 -0.08 0.26 -0.19 0.16 0.26 0.00 0.13 -0.07 7 1 0.16 0.07 0.01 0.09 0.14 -0.03 0.10 -0.10 0.16 8 1 -0.08 -0.10 0.02 -0.16 -0.03 -0.06 -0.02 0.13 -0.17 9 16 0.00 0.00 0.01 0.02 0.00 0.01 0.01 -0.01 0.00 10 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 0.00 11 8 0.02 -0.01 -0.05 -0.03 -0.03 -0.01 0.06 0.02 -0.08 12 6 -0.02 0.00 -0.13 0.12 0.12 -0.01 -0.07 -0.10 -0.01 13 6 -0.09 0.13 0.01 -0.12 -0.11 -0.04 -0.06 -0.06 -0.01 14 6 -0.08 -0.06 -0.03 0.10 -0.01 0.12 -0.07 -0.06 -0.04 15 6 0.07 0.09 -0.01 0.01 -0.14 0.08 -0.05 -0.07 -0.02 16 1 -0.22 0.02 0.24 0.23 -0.06 0.32 0.15 -0.18 -0.31 17 1 0.01 -0.21 -0.20 -0.06 -0.19 0.08 -0.31 0.09 0.21 18 1 0.26 -0.07 -0.12 0.18 -0.39 0.10 0.23 -0.20 -0.29 19 1 0.04 0.21 0.10 0.04 0.09 0.24 -0.34 0.04 0.24 16 17 18 A A A Frequencies -- 596.8160 603.7328 720.9551 Red. masses -- 1.1846 1.4056 3.5491 Frc consts -- 0.2486 0.3019 1.0869 IR Inten -- 5.4534 5.3342 5.5892 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.01 0.01 0.05 0.03 0.02 -0.02 -0.07 2 6 0.06 -0.02 -0.04 -0.03 0.05 -0.03 -0.02 -0.03 0.07 3 6 -0.05 0.02 0.00 -0.02 0.00 0.07 0.07 -0.03 0.02 4 6 0.02 -0.02 -0.02 0.04 0.05 0.02 -0.04 0.05 0.02 5 1 -0.11 -0.02 0.05 -0.01 0.00 0.07 0.06 -0.02 -0.09 6 1 0.13 -0.02 -0.04 0.03 0.05 -0.02 -0.10 0.05 0.05 7 1 -0.08 0.02 0.01 -0.13 0.04 0.13 0.32 -0.15 -0.14 8 1 0.15 -0.03 -0.12 -0.08 0.05 0.02 -0.27 0.03 0.31 9 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.01 -0.01 -0.01 0.01 0.01 0.02 -0.03 12 6 0.00 0.01 0.01 0.05 -0.06 -0.07 -0.24 0.09 0.20 13 6 -0.02 0.02 0.04 0.04 -0.05 -0.06 0.22 -0.08 -0.20 14 6 0.01 0.01 0.01 -0.02 -0.01 0.00 0.00 -0.03 -0.03 15 6 0.01 0.00 0.00 -0.02 -0.02 0.00 -0.01 0.03 0.01 16 1 -0.20 0.12 0.20 -0.48 0.21 0.43 -0.06 0.00 0.00 17 1 0.24 -0.09 -0.20 0.37 -0.21 -0.38 0.30 -0.16 -0.31 18 1 0.43 -0.19 -0.42 -0.21 0.07 0.19 0.03 0.02 -0.03 19 1 -0.39 0.18 0.36 0.12 -0.09 -0.13 -0.30 0.17 0.30 19 20 21 A A A Frequencies -- 779.3092 823.6072 840.7437 Red. masses -- 1.4030 5.1098 2.8439 Frc consts -- 0.5020 2.0422 1.1844 IR Inten -- 112.2748 0.7727 1.6229 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.04 -0.14 -0.15 -0.23 0.04 0.03 0.01 2 6 0.00 0.02 0.00 0.09 -0.17 0.09 0.12 0.01 0.11 3 6 0.03 0.00 0.01 0.08 -0.03 0.18 0.01 0.15 -0.07 4 6 -0.06 0.01 0.02 0.00 0.30 0.04 0.06 0.05 -0.02 5 1 0.35 0.04 -0.23 -0.13 -0.26 -0.14 -0.22 0.12 0.13 6 1 0.44 -0.01 -0.22 0.25 0.26 0.07 -0.30 0.07 0.31 7 1 0.49 -0.12 -0.21 0.19 -0.15 0.06 0.17 0.21 -0.08 8 1 0.37 -0.03 -0.33 -0.05 -0.03 0.30 0.28 0.10 0.06 9 16 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 10 8 -0.02 0.06 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 11 8 0.02 -0.07 0.08 0.00 0.01 -0.03 0.03 -0.04 0.03 12 6 0.01 0.00 -0.02 0.02 -0.14 -0.10 -0.09 0.04 -0.10 13 6 0.01 -0.02 -0.01 0.00 0.12 0.12 0.04 -0.10 0.09 14 6 0.00 0.00 -0.01 -0.10 -0.08 -0.06 -0.12 -0.01 -0.12 15 6 0.00 -0.01 0.00 0.06 0.12 0.00 0.00 -0.15 0.07 16 1 -0.03 0.01 0.05 -0.27 0.00 -0.16 0.01 -0.07 0.04 17 1 -0.01 -0.02 -0.01 -0.07 0.08 0.03 -0.29 -0.25 -0.18 18 1 -0.05 0.02 0.03 0.07 0.26 -0.17 -0.05 0.04 -0.09 19 1 0.00 -0.02 -0.01 0.03 -0.04 -0.11 -0.21 -0.39 -0.01 22 23 24 A A A Frequencies -- 856.1173 916.8049 947.1520 Red. masses -- 2.6352 1.4187 1.5576 Frc consts -- 1.1380 0.7026 0.8233 IR Inten -- 6.6292 2.7870 7.9030 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.04 -0.07 -0.02 0.03 -0.02 0.00 -0.04 2 6 -0.03 0.00 -0.05 -0.07 -0.01 0.06 0.03 -0.02 0.05 3 6 0.02 -0.06 0.04 0.03 0.00 -0.01 0.03 -0.12 0.07 4 6 0.09 0.02 -0.07 0.08 0.04 -0.05 -0.02 0.01 -0.02 5 1 -0.38 -0.10 0.27 0.28 -0.01 -0.21 -0.06 0.08 -0.06 6 1 -0.68 0.04 0.28 -0.35 0.05 0.21 -0.06 0.01 -0.19 7 1 0.06 -0.17 -0.04 -0.26 0.04 0.10 -0.29 -0.09 0.18 8 1 -0.03 -0.06 -0.10 0.56 -0.07 -0.48 0.18 0.02 -0.04 9 16 -0.05 0.01 -0.05 0.01 0.00 0.02 0.00 0.00 0.00 10 8 -0.04 0.14 0.01 0.01 -0.04 -0.01 0.00 0.01 0.00 11 8 0.10 -0.14 0.13 -0.02 0.03 -0.02 0.01 -0.01 0.00 12 6 0.01 -0.03 0.05 -0.02 -0.01 0.02 0.00 0.04 0.00 13 6 -0.03 0.04 -0.03 0.03 0.00 -0.03 0.00 0.00 -0.01 14 6 0.03 -0.01 0.03 -0.01 -0.03 0.01 0.01 0.13 -0.06 15 6 0.00 0.05 -0.03 0.01 0.02 -0.01 -0.02 0.00 -0.03 16 1 -0.02 0.01 -0.08 -0.09 0.00 -0.12 0.42 -0.06 0.45 17 1 0.09 0.11 0.08 0.09 0.07 0.01 -0.36 -0.39 -0.17 18 1 0.05 -0.04 0.01 -0.05 0.03 0.06 0.01 -0.14 0.09 19 1 0.06 0.15 0.02 0.01 0.07 0.02 0.08 0.14 0.03 25 26 27 A A A Frequencies -- 949.8972 980.5228 989.3779 Red. masses -- 1.5538 1.5750 1.5625 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4802 2.6668 47.8363 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.01 -0.12 0.00 0.07 -0.05 0.00 0.05 2 6 0.08 -0.01 0.10 0.11 0.00 -0.03 0.03 0.00 -0.02 3 6 -0.01 0.03 0.00 0.04 0.02 -0.03 -0.12 -0.01 0.06 4 6 -0.02 0.03 0.00 0.03 0.00 -0.01 0.10 -0.01 -0.05 5 1 -0.23 0.15 0.10 0.52 0.09 -0.39 0.24 0.01 -0.14 6 1 0.06 0.03 -0.04 -0.05 0.00 0.08 -0.39 0.01 0.15 7 1 0.16 -0.02 -0.09 -0.31 0.15 0.18 0.63 -0.27 -0.35 8 1 0.19 0.03 0.02 -0.31 0.12 0.39 -0.16 0.01 0.14 9 16 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.00 0.01 0.01 10 8 0.00 -0.02 0.00 -0.01 0.05 0.01 0.01 -0.05 0.00 11 8 -0.01 0.02 -0.01 0.04 -0.04 0.03 -0.04 0.04 -0.02 12 6 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.03 -0.01 -0.01 13 6 -0.03 -0.02 -0.02 -0.01 -0.01 0.01 -0.01 0.00 0.01 14 6 -0.01 -0.05 0.01 -0.02 -0.02 0.00 0.02 0.04 -0.02 15 6 -0.11 -0.03 -0.10 -0.04 -0.01 -0.02 -0.01 0.01 0.00 16 1 -0.15 0.02 -0.13 -0.03 -0.02 -0.11 0.07 0.02 0.20 17 1 0.10 0.12 0.06 0.03 0.03 0.00 -0.11 -0.08 -0.01 18 1 0.05 -0.56 0.33 0.07 -0.21 0.04 0.03 -0.05 0.00 19 1 0.30 0.45 0.08 0.11 0.11 -0.01 0.07 0.02 -0.03 28 29 30 A A A Frequencies -- 1028.5615 1039.6118 1138.6218 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0260 102.9549 7.8843 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.11 2 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.06 0.05 -0.04 3 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.06 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.12 0.02 5 1 -0.03 -0.01 0.02 -0.02 0.00 0.01 -0.11 0.05 -0.10 6 1 0.02 0.00 -0.01 -0.01 0.00 -0.01 0.08 -0.12 0.23 7 1 -0.04 0.01 0.02 0.06 -0.01 -0.02 0.33 0.47 0.25 8 1 0.06 -0.01 -0.06 0.03 -0.01 -0.03 0.27 0.59 0.16 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 12 6 -0.02 0.01 0.02 0.04 -0.02 -0.04 -0.01 0.02 -0.01 13 6 0.04 -0.02 -0.04 0.01 0.00 -0.01 0.03 0.00 0.04 14 6 0.04 -0.02 -0.04 -0.11 0.06 0.11 0.00 0.00 0.00 15 6 -0.11 0.05 0.11 -0.04 0.02 0.04 -0.01 0.01 -0.02 16 1 -0.16 0.08 0.14 0.45 -0.22 -0.42 0.00 0.00 0.01 17 1 -0.14 0.08 0.14 0.44 -0.23 -0.43 0.02 0.03 0.01 18 1 0.45 -0.20 -0.44 0.15 -0.07 -0.15 0.00 -0.02 0.02 19 1 0.44 -0.22 -0.43 0.16 -0.07 -0.15 0.06 0.09 0.01 31 32 33 A A A Frequencies -- 1146.1847 1168.0616 1182.6689 Red. masses -- 1.4810 9.6162 1.0941 Frc consts -- 1.1464 7.7301 0.9017 IR Inten -- 31.9894 180.9525 7.8165 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 0.00 -0.03 -0.03 0.00 0.00 -0.02 2 6 -0.05 0.04 -0.03 -0.01 0.05 -0.04 0.01 0.02 0.00 3 6 -0.02 0.04 -0.08 0.09 0.00 -0.03 0.02 0.00 0.03 4 6 0.00 0.02 0.03 -0.03 -0.02 0.00 0.01 -0.02 0.00 5 1 0.14 -0.44 0.20 -0.02 -0.03 0.00 -0.21 0.62 -0.26 6 1 0.28 -0.01 0.47 0.31 -0.05 0.52 0.28 -0.05 0.56 7 1 -0.20 -0.34 -0.24 -0.24 -0.10 0.03 -0.07 -0.20 -0.07 8 1 0.07 0.23 0.05 -0.02 0.24 0.15 -0.09 -0.17 -0.09 9 16 0.01 -0.03 0.00 -0.12 0.32 -0.03 0.01 -0.01 0.00 10 8 -0.01 0.04 0.01 0.10 -0.49 -0.07 0.00 0.02 0.00 11 8 0.00 0.01 -0.01 0.12 -0.15 0.13 -0.01 0.01 -0.01 12 6 0.00 -0.09 0.04 -0.01 -0.04 0.03 0.00 -0.03 0.01 13 6 0.06 0.00 0.06 0.01 0.00 0.02 -0.04 0.00 -0.04 14 6 -0.02 0.04 -0.04 -0.01 0.01 -0.02 0.00 0.01 0.00 15 6 -0.03 0.03 -0.04 0.00 0.01 -0.03 0.01 0.00 0.01 16 1 0.07 -0.02 0.07 0.01 -0.01 0.00 0.03 0.00 0.03 17 1 -0.15 -0.16 -0.08 -0.09 -0.07 -0.02 0.00 -0.01 0.00 18 1 0.01 -0.08 0.05 -0.03 0.00 0.03 -0.01 0.04 -0.03 19 1 0.11 0.18 0.02 0.00 0.10 0.06 -0.03 -0.05 -0.01 34 35 36 A A A Frequencies -- 1243.9544 1305.8663 1328.8557 Red. masses -- 1.3948 1.3362 1.2509 Frc consts -- 1.2717 1.3426 1.3015 IR Inten -- 0.6705 15.7637 19.1402 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.02 0.04 -0.02 -0.02 -0.01 -0.03 2 6 -0.03 0.01 -0.02 0.05 0.05 0.05 -0.02 0.03 -0.02 3 6 -0.01 0.02 -0.04 -0.02 -0.09 0.00 0.01 -0.01 0.04 4 6 0.00 0.02 -0.01 -0.02 0.01 -0.05 0.01 -0.04 0.01 5 1 -0.02 0.04 -0.02 0.13 -0.39 0.15 -0.02 -0.01 -0.03 6 1 0.02 0.02 0.02 0.19 -0.01 0.40 -0.02 -0.03 -0.02 7 1 0.25 0.55 0.21 0.07 0.14 0.10 -0.06 -0.16 -0.04 8 1 -0.30 -0.56 -0.27 -0.05 -0.17 -0.06 -0.09 -0.11 -0.08 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.11 0.06 -0.02 0.04 -0.04 0.02 0.08 -0.02 13 6 0.08 0.00 0.08 -0.03 0.02 -0.04 0.06 0.03 0.05 14 6 -0.01 0.03 -0.03 0.00 -0.01 0.00 0.02 0.00 0.02 15 6 -0.02 0.02 -0.03 0.01 0.00 0.01 0.00 0.03 -0.02 16 1 0.07 -0.02 0.08 0.19 -0.07 0.23 -0.32 0.12 -0.40 17 1 -0.11 -0.11 -0.05 0.24 0.30 0.09 -0.25 -0.34 -0.09 18 1 0.01 -0.08 0.06 0.06 -0.26 0.19 0.10 -0.41 0.31 19 1 0.08 0.13 0.02 -0.24 -0.31 -0.09 -0.25 -0.32 -0.11 37 38 39 A A A Frequencies -- 1344.5222 1371.1342 1433.9792 Red. masses -- 1.3759 2.4256 4.2647 Frc consts -- 1.4654 2.6868 5.1668 IR Inten -- 4.7673 26.3489 10.1563 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.01 -0.02 0.00 -0.04 -0.11 -0.02 -0.19 2 6 -0.05 -0.03 -0.04 -0.04 0.04 -0.04 0.11 0.25 0.11 3 6 0.02 0.08 -0.01 0.01 -0.03 0.06 0.12 0.23 0.12 4 6 0.02 0.00 0.05 0.01 -0.05 0.02 0.04 -0.21 0.04 5 1 -0.09 0.26 -0.11 -0.03 0.00 -0.04 0.05 -0.47 0.03 6 1 -0.13 0.02 -0.27 0.00 -0.04 0.03 -0.19 -0.15 -0.34 7 1 -0.08 -0.13 -0.09 -0.17 -0.35 -0.10 -0.09 -0.31 -0.10 8 1 0.05 0.13 0.04 -0.22 -0.33 -0.18 -0.17 -0.31 -0.20 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 12 6 -0.03 -0.06 0.00 -0.02 0.19 -0.12 0.00 -0.12 0.05 13 6 0.05 0.03 0.04 0.15 -0.03 0.17 -0.09 0.00 -0.09 14 6 -0.04 -0.01 -0.04 -0.05 -0.06 -0.02 -0.02 0.00 -0.02 15 6 0.01 0.05 -0.02 -0.04 -0.07 -0.01 -0.01 -0.03 0.01 16 1 0.29 -0.12 0.36 0.08 -0.07 0.12 0.06 -0.04 0.10 17 1 0.23 0.33 0.07 0.26 0.36 0.07 0.00 0.01 0.00 18 1 0.10 -0.34 0.27 -0.07 0.15 -0.14 -0.04 0.07 -0.08 19 1 -0.24 -0.27 -0.11 0.31 0.36 0.13 0.01 0.01 0.01 40 41 42 A A A Frequencies -- 1491.2300 1600.3833 1761.1568 Red. masses -- 9.7052 8.6317 9.9170 Frc consts -- 12.7158 13.0255 18.1229 IR Inten -- 233.3617 50.8342 3.2565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.41 -0.25 -0.02 0.46 0.01 0.00 -0.02 0.01 2 6 0.00 -0.22 0.10 -0.05 -0.43 -0.05 -0.04 -0.05 -0.03 3 6 -0.21 -0.11 -0.22 0.16 0.22 0.26 0.01 -0.01 0.01 4 6 0.26 -0.06 0.51 -0.13 -0.21 -0.28 -0.01 0.00 -0.02 5 1 0.06 0.01 -0.09 0.18 -0.20 0.21 0.00 0.00 -0.03 6 1 0.07 0.00 -0.07 0.13 -0.15 0.28 0.01 -0.01 0.00 7 1 -0.09 -0.15 -0.24 -0.01 -0.16 0.07 0.04 0.02 0.04 8 1 0.07 -0.28 -0.12 0.13 -0.02 0.12 0.06 0.12 0.03 9 16 -0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.09 -0.07 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 12 6 0.03 0.01 0.01 0.01 -0.03 0.02 0.17 0.01 0.17 13 6 -0.02 0.02 -0.07 0.02 -0.01 0.03 0.15 0.63 -0.15 14 6 0.02 0.02 0.02 -0.04 -0.02 -0.03 -0.12 -0.05 -0.10 15 6 0.01 -0.01 0.02 0.02 0.06 -0.01 -0.13 -0.49 0.11 16 1 -0.02 0.03 -0.03 -0.01 -0.04 0.03 -0.03 -0.08 0.01 17 1 0.00 -0.02 -0.01 0.00 0.02 -0.02 -0.06 0.02 -0.07 18 1 -0.01 0.07 -0.01 0.05 0.00 0.04 -0.19 -0.14 -0.14 19 1 -0.01 -0.05 -0.01 -0.03 0.00 -0.03 0.11 -0.15 0.19 43 44 45 A A A Frequencies -- 1767.6374 2723.0437 2728.1394 Red. masses -- 9.8020 1.0945 1.0950 Frc consts -- 18.0448 4.7818 4.8015 IR Inten -- 3.6680 37.0317 40.8696 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 3 6 -0.03 -0.06 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.02 -0.03 6 1 0.01 -0.02 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 7 1 0.07 0.09 0.03 -0.04 0.08 -0.13 0.00 0.00 0.00 8 1 -0.04 -0.01 -0.03 -0.01 0.01 -0.01 0.06 -0.07 0.08 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.48 0.24 0.38 0.00 0.01 0.00 0.00 0.00 0.00 13 6 -0.10 -0.20 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.39 -0.18 -0.31 0.00 0.08 -0.04 0.00 0.01 0.00 15 6 0.05 0.17 -0.03 -0.01 0.00 -0.01 0.06 0.00 0.06 16 1 -0.09 -0.27 0.03 -0.31 -0.65 0.02 -0.03 -0.07 0.00 17 1 -0.11 0.17 -0.20 0.30 -0.32 0.48 0.03 -0.04 0.05 18 1 0.07 0.05 0.05 0.05 0.04 0.04 -0.50 -0.40 -0.33 19 1 -0.07 0.02 -0.08 0.03 -0.04 0.05 -0.26 0.40 -0.47 46 47 48 A A A Frequencies -- 2736.1229 2743.3506 2753.0313 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7334 4.7445 4.7933 IR Inten -- 96.2058 23.7610 127.2232 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.03 -0.04 -0.02 -0.01 -0.03 2 6 0.00 0.00 -0.01 0.02 -0.03 0.02 -0.03 0.03 -0.04 3 6 -0.02 0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 5 1 -0.02 -0.02 -0.02 0.39 0.37 0.61 0.25 0.25 0.40 6 1 0.01 0.14 0.00 -0.01 -0.10 0.00 -0.01 -0.23 -0.01 7 1 0.26 -0.49 0.80 0.03 -0.05 0.09 -0.01 0.02 -0.03 8 1 0.05 -0.06 0.07 -0.28 0.30 -0.36 0.41 -0.45 0.53 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 16 1 -0.06 -0.12 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 17 1 0.04 -0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.01 0.01 -0.05 -0.04 -0.03 0.07 0.05 0.05 19 1 0.01 -0.01 0.02 -0.02 0.04 -0.04 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0396 2779.5131 2788.2650 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3691 220.5469 122.7397 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.01 0.00 5 1 0.10 0.10 0.16 -0.01 -0.01 -0.01 -0.02 -0.02 -0.04 6 1 0.05 0.94 0.03 -0.01 -0.13 0.00 0.00 -0.08 0.00 7 1 -0.04 0.07 -0.11 0.01 -0.02 0.04 0.01 -0.02 0.03 8 1 0.05 -0.06 0.07 0.00 0.00 0.00 -0.03 0.04 -0.05 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.00 -0.01 -0.04 -0.02 -0.04 -0.02 -0.01 -0.02 15 6 0.00 0.00 0.00 0.01 0.03 -0.01 -0.01 -0.05 0.01 16 1 0.04 0.11 -0.01 0.23 0.54 -0.04 0.12 0.28 -0.02 17 1 0.05 -0.07 0.09 0.28 -0.35 0.47 0.14 -0.18 0.24 18 1 0.02 0.02 0.01 -0.22 -0.16 -0.16 0.43 0.30 0.30 19 1 -0.01 0.01 -0.01 0.15 -0.18 0.24 -0.28 0.35 -0.47 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 16 and mass 31.97207 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.003641638.350301927.36827 X 0.99028 0.11567 0.07722 Y -0.11415 0.99318 -0.02377 Z -0.07944 0.01472 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06218 0.05287 0.04494 Rotational constants (GHZ): 1.29558 1.10156 0.93638 1 imaginary frequencies ignored. Zero-point vibrational energy 344635.3 (Joules/Mol) 82.36982 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.81 140.42 211.03 260.73 319.65 (Kelvin) 363.77 426.65 471.73 481.97 577.61 615.02 655.09 706.39 791.46 858.68 868.64 1037.29 1121.25 1184.99 1209.64 1231.76 1319.08 1362.74 1366.69 1410.75 1423.49 1479.87 1495.77 1638.22 1649.10 1680.58 1701.59 1789.77 1878.85 1911.92 1934.47 1972.75 2063.17 2145.54 2302.59 2533.91 2543.23 3917.85 3925.18 3936.67 3947.06 3960.99 3986.90 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151998 Sum of electronic and thermal Free Energies= 0.105054 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.804 38.812 98.803 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.673 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.502 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.316 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.116043D-43 -43.935382 -101.164955 Total V=0 0.276721D+17 16.442042 37.859200 Vib (Bot) 0.180549D-57 -57.743404 -132.959102 Vib (Bot) 1 0.387085D+01 0.587807 1.353475 Vib (Bot) 2 0.210382D+01 0.323009 0.743756 Vib (Bot) 3 0.138376D+01 0.141062 0.324806 Vib (Bot) 4 0.110786D+01 0.044484 0.102429 Vib (Bot) 5 0.889536D+00 -0.050836 -0.117055 Vib (Bot) 6 0.770909D+00 -0.112997 -0.260185 Vib (Bot) 7 0.642563D+00 -0.192085 -0.442291 Vib (Bot) 8 0.570624D+00 -0.243650 -0.561025 Vib (Bot) 9 0.556058D+00 -0.254880 -0.586883 Vib (Bot) 10 0.443492D+00 -0.353114 -0.813076 Vib (Bot) 11 0.408422D+00 -0.388891 -0.895454 Vib (Bot) 12 0.375010D+00 -0.425957 -0.980801 Vib (Bot) 13 0.337430D+00 -0.471816 -1.086396 Vib (Bot) 14 0.285258D+00 -0.544763 -1.254363 Vib (Bot) 15 0.251013D+00 -0.600304 -1.382251 Vib (Bot) 16 0.246378D+00 -0.608399 -1.400890 Vib (V=0) 0.430546D+03 2.634019 6.065054 Vib (V=0) 1 0.440301D+01 0.643750 1.482289 Vib (V=0) 2 0.266242D+01 0.425277 0.979236 Vib (V=0) 3 0.197133D+01 0.294758 0.678706 Vib (V=0) 4 0.171546D+01 0.234381 0.539683 Vib (V=0) 5 0.152043D+01 0.181966 0.418992 Vib (V=0) 6 0.141886D+01 0.151939 0.349853 Vib (V=0) 7 0.131418D+01 0.118654 0.273212 Vib (V=0) 8 0.125869D+01 0.099919 0.230072 Vib (V=0) 9 0.124780D+01 0.096144 0.221380 Vib (V=0) 10 0.116834D+01 0.067571 0.155588 Vib (V=0) 11 0.114561D+01 0.059036 0.135935 Vib (V=0) 12 0.112501D+01 0.051155 0.117789 Vib (V=0) 13 0.110321D+01 0.042657 0.098222 Vib (V=0) 14 0.107565D+01 0.031671 0.072924 Vib (V=0) 15 0.105947D+01 0.025089 0.057769 Vib (V=0) 16 0.105741D+01 0.024242 0.055819 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750772D+06 5.875508 13.528858 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000836 0.000003539 0.000004263 2 6 0.000001102 -0.000001881 0.000001513 3 6 0.000005154 -0.000003842 0.000002786 4 6 0.000003874 -0.000002312 -0.000003210 5 1 0.000000005 0.000000072 0.000000073 6 1 -0.000000342 0.000000088 -0.000000300 7 1 0.000000637 0.000001448 -0.000000276 8 1 0.000000065 0.000000045 0.000000155 9 16 -0.000001210 0.000002119 -0.000012500 10 8 0.000004217 -0.000001949 0.000003639 11 8 -0.000005007 0.000003931 0.000005860 12 6 -0.000006036 -0.000000838 -0.000000201 13 6 -0.000003491 -0.000000067 -0.000001872 14 6 -0.000000380 -0.000000039 -0.000000318 15 6 0.000000389 -0.000000280 0.000000242 16 1 0.000000178 -0.000000038 0.000000193 17 1 -0.000000048 0.000000009 -0.000000161 18 1 0.000000054 -0.000000037 0.000000117 19 1 0.000000004 0.000000030 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012500 RMS 0.000002799 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011265 RMS 0.000002721 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 --- -0.07494 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04213 0.04429 0.04712 Eigenvalues --- 0.05444 0.07219 0.07903 0.08496 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13987 0.14735 0.15125 0.16088 Eigenvalues --- 0.18492 0.22373 0.25906 0.26451 0.26828 Eigenvalues --- 0.26896 0.27043 0.27598 0.27924 0.28068 Eigenvalues --- 0.28524 0.36632 0.37091 0.39171 0.44803 Eigenvalues --- 0.50192 0.53860 0.62494 0.75610 0.76644 Eigenvalues --- 0.81658 Eigenvectors required to have negative eigenvalues: R8 R12 D9 D2 R2 1 0.76464 -0.23249 -0.18913 0.18350 0.16936 D4 R6 R1 D17 D10 1 0.16461 -0.16224 -0.15556 -0.15018 -0.14114 Angle between quadratic step and forces= 74.39 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019888 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62152 0.00000 0.00000 0.00001 0.00001 2.62153 R2 2.66454 0.00000 0.00000 0.00000 0.00000 2.66454 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R5 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R6 2.63214 0.00000 0.00000 0.00001 0.00001 2.63214 R7 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R8 3.62431 0.00000 0.00000 -0.00006 -0.00006 3.62425 R9 2.81132 0.00000 0.00000 0.00000 0.00000 2.81132 R10 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R11 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 R12 2.78079 -0.00001 0.00000 0.00000 0.00000 2.78079 R13 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R14 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R15 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R16 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R19 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 A1 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A2 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A3 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A4 2.10213 0.00000 0.00000 0.00000 0.00000 2.10212 A5 2.08801 0.00000 0.00000 -0.00003 -0.00003 2.08798 A6 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A7 2.11134 0.00000 0.00000 0.00001 0.00001 2.11134 A8 1.67339 0.00001 0.00000 0.00001 0.00001 1.67340 A9 2.08646 0.00000 0.00000 0.00001 0.00001 2.08647 A10 1.66838 0.00000 0.00000 0.00003 0.00003 1.66841 A11 2.04581 0.00000 0.00000 -0.00001 -0.00001 2.04579 A12 1.63240 -0.00001 0.00000 -0.00005 -0.00005 1.63235 A13 2.05873 0.00000 0.00000 0.00000 0.00000 2.05872 A14 2.10175 0.00000 0.00000 0.00000 0.00000 2.10176 A15 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A16 2.28110 0.00000 0.00000 -0.00001 -0.00001 2.28108 A17 2.09582 0.00000 0.00000 0.00001 0.00001 2.09583 A18 2.01006 0.00000 0.00000 0.00001 0.00001 2.01007 A19 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A20 2.16630 0.00000 0.00000 -0.00001 -0.00001 2.16630 A21 2.01144 0.00000 0.00000 -0.00001 -0.00001 2.01144 A22 2.11886 0.00000 0.00000 0.00000 0.00000 2.11887 A23 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A24 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A25 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A26 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A27 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A28 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A29 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 D1 3.04093 0.00000 0.00000 0.00001 0.00001 3.04095 D2 -0.49150 0.00000 0.00000 -0.00006 -0.00006 -0.49156 D3 0.02875 0.00000 0.00000 0.00002 0.00002 0.02877 D4 2.77950 0.00000 0.00000 -0.00006 -0.00006 2.77944 D5 -0.02230 0.00000 0.00000 -0.00003 -0.00003 -0.02233 D6 -3.00282 0.00000 0.00000 -0.00002 -0.00002 -3.00284 D7 2.99134 0.00000 0.00000 -0.00003 -0.00003 2.99131 D8 0.01082 0.00000 0.00000 -0.00002 -0.00002 0.01080 D9 0.47607 0.00000 0.00000 0.00018 0.00018 0.47625 D10 -2.64985 0.00000 0.00000 0.00022 0.00022 -2.64963 D11 -3.04047 0.00000 0.00000 0.00011 0.00011 -3.04035 D12 0.11680 0.00000 0.00000 0.00015 0.00015 0.11695 D13 -2.91657 0.00000 0.00000 0.00000 0.00000 -2.91657 D14 0.06304 0.00000 0.00000 -0.00001 -0.00001 0.06303 D15 -1.16884 0.00000 0.00000 0.00004 0.00004 -1.16880 D16 1.81077 0.00000 0.00000 0.00003 0.00003 1.81080 D17 0.53182 0.00000 0.00000 -0.00001 -0.00001 0.53181 D18 -2.77175 0.00000 0.00000 -0.00002 -0.00002 -2.77177 D19 1.12017 0.00000 0.00000 0.00020 0.00020 1.12037 D20 -3.03377 0.00000 0.00000 0.00022 0.00022 -3.03355 D21 -0.97770 0.00000 0.00000 0.00020 0.00020 -0.97750 D22 -0.51208 0.00000 0.00000 0.00013 0.00013 -0.51195 D23 2.61733 0.00000 0.00000 0.00015 0.00015 2.61748 D24 2.92498 0.00000 0.00000 0.00012 0.00012 2.92510 D25 -0.22880 0.00000 0.00000 0.00015 0.00015 -0.22865 D26 1.21222 0.00001 0.00000 0.00012 0.00012 1.21234 D27 -1.94156 0.00001 0.00000 0.00014 0.00014 -1.94142 D28 1.84534 -0.00001 0.00000 -0.00040 -0.00040 1.84495 D29 0.01315 0.00000 0.00000 -0.00021 -0.00021 0.01294 D30 3.13873 0.00000 0.00000 -0.00025 -0.00025 3.13848 D31 -3.11579 0.00000 0.00000 -0.00023 -0.00023 -3.11602 D32 0.00979 0.00000 0.00000 -0.00027 -0.00027 0.00952 D33 -3.12215 0.00000 0.00000 -0.00003 -0.00003 -3.12218 D34 0.02155 0.00000 0.00000 -0.00002 -0.00002 0.02153 D35 0.00612 0.00000 0.00000 0.00000 0.00000 0.00612 D36 -3.13337 0.00000 0.00000 0.00000 0.00000 -3.13336 D37 3.13210 0.00000 0.00000 -0.00002 -0.00002 3.13208 D38 -0.01982 0.00000 0.00000 -0.00003 -0.00003 -0.01985 D39 0.00749 0.00000 0.00000 0.00001 0.00001 0.00750 D40 3.13874 0.00000 0.00000 0.00001 0.00001 3.13875 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000923 0.001800 YES RMS Displacement 0.000199 0.001200 YES Predicted change in Energy=-3.005791D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 -DE/DX = 0.0 ! ! R2 R(1,4) 1.41 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0904 -DE/DX = 0.0 ! ! R5 R(2,13) 1.4794 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3929 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0917 -DE/DX = 0.0 ! ! R8 R(3,11) 1.9179 -DE/DX = 0.0 ! ! R9 R(3,12) 1.4877 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0844 -DE/DX = 0.0 ! ! R11 R(9,10) 1.4263 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4715 -DE/DX = 0.0 ! ! R13 R(12,13) 1.487 -DE/DX = 0.0 ! ! R14 R(12,14) 1.34 -DE/DX = 0.0 ! ! R15 R(13,15) 1.3414 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0816 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0806 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0796 -DE/DX = 0.0 ! ! R19 R(15,19) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.708 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.5006 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.3791 -DE/DX = 0.0 ! ! A4 A(1,2,8) 120.443 -DE/DX = 0.0 ! ! A5 A(1,2,13) 119.6339 -DE/DX = 0.0 ! ! A6 A(8,2,13) 116.2524 -DE/DX = 0.0 ! ! A7 A(4,3,7) 120.9707 -DE/DX = 0.0 ! ! A8 A(4,3,11) 95.8781 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.5453 -DE/DX = 0.0 ! ! A10 A(7,3,11) 95.5909 -DE/DX = 0.0 ! ! A11 A(7,3,12) 117.2162 -DE/DX = 0.0 ! ! A12 A(11,3,12) 93.5297 -DE/DX = 0.0 ! ! A13 A(1,4,3) 117.9563 -DE/DX = 0.0 ! ! A14 A(1,4,6) 120.4215 -DE/DX = 0.0 ! ! A15 A(3,4,6) 120.9612 -DE/DX = 0.0 ! ! A16 A(10,9,11) 130.6972 -DE/DX = 0.0 ! ! A17 A(3,11,9) 120.0814 -DE/DX = 0.0 ! ! A18 A(3,12,13) 115.1681 -DE/DX = 0.0 ! ! A19 A(3,12,14) 120.7079 -DE/DX = 0.0 ! ! A20 A(13,12,14) 124.12 -DE/DX = 0.0 ! ! A21 A(2,13,12) 115.2473 -DE/DX = 0.0 ! ! A22 A(2,13,15) 121.4019 -DE/DX = 0.0 ! ! A23 A(12,13,15) 123.3444 -DE/DX = 0.0 ! ! A24 A(12,14,16) 123.4154 -DE/DX = 0.0 ! ! A25 A(12,14,17) 123.5074 -DE/DX = 0.0 ! ! A26 A(16,14,17) 113.0771 -DE/DX = 0.0 ! ! A27 A(13,15,18) 123.6917 -DE/DX = 0.0 ! ! A28 A(13,15,19) 123.2969 -DE/DX = 0.0 ! ! A29 A(18,15,19) 113.0091 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 174.2327 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) -28.161 -DE/DX = 0.0 ! ! D3 D(5,1,2,8) 1.6473 -DE/DX = 0.0 ! ! D4 D(5,1,2,13) 159.2536 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -1.2776 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) -172.049 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) 171.3914 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) 0.6199 -DE/DX = 0.0 ! ! D9 D(1,2,13,12) 27.2768 -DE/DX = 0.0 ! ! D10 D(1,2,13,15) -151.8249 -DE/DX = 0.0 ! ! D11 D(8,2,13,12) -174.2059 -DE/DX = 0.0 ! ! D12 D(8,2,13,15) 6.6924 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) -167.1073 -DE/DX = 0.0 ! ! D14 D(7,3,4,6) 3.6119 -DE/DX = 0.0 ! ! D15 D(11,3,4,1) -66.9696 -DE/DX = 0.0 ! ! D16 D(11,3,4,6) 103.7496 -DE/DX = 0.0 ! ! D17 D(12,3,4,1) 30.471 -DE/DX = 0.0 ! ! D18 D(12,3,4,6) -158.8098 -DE/DX = 0.0 ! ! D19 D(4,3,11,9) 64.1811 -DE/DX = 0.0 ! ! D20 D(7,3,11,9) -173.8222 -DE/DX = 0.0 ! ! D21 D(12,3,11,9) -56.0182 -DE/DX = 0.0 ! ! D22 D(4,3,12,13) -29.3401 -DE/DX = 0.0 ! ! D23 D(4,3,12,14) 149.9617 -DE/DX = 0.0 ! ! D24 D(7,3,12,13) 167.589 -DE/DX = 0.0 ! ! D25 D(7,3,12,14) -13.1091 -DE/DX = 0.0 ! ! D26 D(11,3,12,13) 69.4552 -DE/DX = 0.0 ! ! D27 D(11,3,12,14) -111.2429 -DE/DX = 0.0 ! ! D28 D(10,9,11,3) 105.7304 -DE/DX = 0.0 ! ! D29 D(3,12,13,2) 0.7536 -DE/DX = 0.0 ! ! D30 D(3,12,13,15) 179.8358 -DE/DX = 0.0 ! ! D31 D(14,12,13,2) -178.5214 -DE/DX = 0.0 ! ! D32 D(14,12,13,15) 0.5608 -DE/DX = 0.0 ! ! D33 D(3,12,14,16) -178.886 -DE/DX = 0.0 ! ! D34 D(3,12,14,17) 1.2346 -DE/DX = 0.0 ! ! D35 D(13,12,14,16) 0.3507 -DE/DX = 0.0 ! ! D36 D(13,12,14,17) -179.5286 -DE/DX = 0.0 ! ! D37 D(2,13,15,18) 179.4564 -DE/DX = 0.0 ! ! D38 D(2,13,15,19) -1.1358 -DE/DX = 0.0 ! ! D39 D(12,13,15,18) 0.429 -DE/DX = 0.0 ! ! D40 D(12,13,15,19) 179.8368 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RPM6|ZDO|C8H8O2S1|APS315|02-Mar-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.1932748682,-1.2908386062,1.5952229301|C,- 0.2447213513,0.0895148511,1.4670392046|C,0.9269041948,-1.3999382672,-0 .526782662|C,0.4170684306,-2.0640384366,0.5863725835|H,-0.7238093279,- 1.7915557263,2.4056783611|H,0.3519889833,-3.146287504,0.6089892837|H,1 .2181469961,-1.9493198698,-1.4241103036|H,-0.7945132515,0.6915341777,2 .1911716911|S,-1.595140131,0.1173615097,-0.426704352|O,-1.8575309888,1 .5058861959,-0.6203855012|O,-0.7711498305,-0.8211228865,-1.2049609168| C,1.4445732567,-0.0129507145,-0.3801506538|C,0.8020043343,0.7917607477 ,0.6925267448|C,2.430681222,0.436292099,-1.1683925662|C,1.1439365999,2 .0590812248,0.9687105714|H,2.8516571835,1.4293376158,-1.088311048|H,2. 8857210013,-0.154890747,-1.9501769993|H,1.9073162859,2.6035984153,0.43 36471128|H,0.6749395709,2.643714861,1.7463495999||Version=EM64W-G09Rev D.01|State=1-A|HF=0.0095354|RMSD=4.331e-010|RMSF=2.799e-006|ZeroPoint= 0.1312647|Thermal=0.1415188|Dipole=0.242188,-0.4246687,0.5837762|Dipol eDeriv=0.141704,-0.3150206,-0.1398476,-0.5102533,0.631911,0.3018451,-0 .1880516,0.2676359,0.1743652,-0.6203445,0.19487,-0.0537688,0.3525737,- 0.7437644,-0.1372994,-0.3469876,0.4377465,-0.4501949,0.4544182,-0.0402 262,0.3094053,0.4406565,0.0391611,-0.4732611,-0.1002633,0.0624205,0.45 89052,-0.7818789,0.2710032,0.2609676,0.023635,-0.6242306,0.1193377,0.3 314179,-0.3124767,-0.8416589,0.142061,0.042677,-0.0702529,0.026988,0.1 238732,-0.0765387,-0.0171306,-0.1301269,0.2024085,0.1742146,-0.0214987 ,0.0147814,-0.0188806,0.372696,-0.0639026,0.0449812,-0.0092306,0.10447 5,0.0819964,-0.0273955,-0.012361,-0.0558433,0.1310448,0.0846008,-0.067 1624,0.1261003,0.2148432,0.176786,-0.0688217,-0.0855554,-0.0438827,0.1 24351,0.1045741,-0.0030234,0.0372002,0.2392273,0.8626404,-0.2730424,-0 .0546668,-0.7076027,1.4338535,-0.3883001,0.5237327,-0.1150487,1.295396 2,-0.4807244,0.1087323,0.0264564,0.8004919,-0.985496,0.3825797,-0.0854 539,0.2082788,-0.567996,-0.2912765,0.1026546,-0.2022313,-0.2769557,-0. 5450906,0.1099182,-0.0809037,-0.3439651,-0.7191567,-0.0842267,-0.04008 37,0.0111782,-0.046038,0.0929108,0.059366,0.1508638,0.1018065,-0.07243 8,0.3397872,0.1076364,0.0133766,0.0639287,0.03301,-0.0185343,-0.111600 1,-0.3307078,0.0007189,-0.4397276,0.0285278,0.0776327,-0.0589145,-0.34 08991,0.036711,-0.0136405,-0.0308972,-0.3721123,-0.4300725,-0.1241587, -0.0640816,-0.0435539,-0.4907522,-0.0654366,-0.0012184,-0.0154326,-0.4 047652,0.2131053,0.0255325,-0.0149936,0.1364594,0.1610203,-0.1317165,0 .0523076,-0.0287516,0.1139818,0.2155333,-0.0353413,-0.0596769,-0.09465 65,0.1506846,0.0848283,-0.0997318,0.0298565,0.2696604,0.1720912,0.1442 591,0.0861887,0.0321722,0.2016643,-0.0047619,0.0067697,-0.0863809,0.10 14554,0.1539091,-0.0803241,-0.0425033,-0.0203205,0.2340237,0.0759916,0 .0050871,0.1319462,0.2529303|Polar=93.8252231,-11.1564153,130.102884,- 19.0824122,6.2758494,92.2121694|HyperPolar=-340.081097,163.1174644,62. 4182369,-250.2366546,-263.0388077,37.5387769,106.660846,-131.9724696,1 34.8510273,-184.1699289|PG=C01 [X(C8H8O2S1)]|NImag=1||0.27489255,-0.02 804747,0.68066670,-0.19803619,-0.00246736,0.47854554,-0.05003110,-0.01 360823,-0.00374005,0.30707645,-0.00824696,-0.38720913,0.06980631,0.031 07982,0.71115602,0.02300084,-0.02780299,-0.08338514,-0.21265042,0.0268 5198,0.30092513,0.00071515,-0.02285373,0.01390684,-0.01959026,0.015655 14,-0.01580836,0.23062330,-0.01175169,0.06080990,0.02031062,0.01473965 ,-0.03394503,0.02154952,0.14719813,0.50895984,0.04736013,-0.06174520,- 0.07671943,-0.01751419,0.03253067,-0.03768864,-0.23705183,0.00147328,0 .53342766,-0.11216962,0.02277087,0.08137278,-0.00899495,0.04844922,-0. 02045261,-0.12465440,-0.03256828,0.07322077,0.25090624,0.07984306,-0.1 5422168,-0.13703873,0.02320774,-0.05203302,-0.02046880,-0.07670731,-0. 15239804,0.14996382,-0.00361428,0.61254721,0.07736199,-0.03716114,-0.1 8886427,0.02870361,-0.07766318,0.04562861,0.15226514,0.07825177,-0.233 75748,-0.20226308,-0.02347951,0.54620668,-0.08613445,-0.03673100,0.064 33223,0.00553469,-0.00864267,0.00563798,0.00350261,-0.00067615,0.00503 820,-0.00484912,-0.00272685,0.01732494,0.08323171,-0.04051203,-0.07262 232,0.06337437,-0.01488296,-0.02881634,0.02335580,0.00053361,-0.001503 12,-0.00104018,0.00730169,0.00627827,-0.01027132,0.04686595,0.09948257 ,0.06181308,0.06580629,-0.13688730,0.00652034,0.00977776,-0.00098260,0 .00335378,-0.00191335,0.00071107,0.02154740,0.00115784,-0.02776474,-0. 09165845,-0.07550146,0.16546621,0.00186448,0.01521690,0.00597752,0.002 55466,-0.00079439,0.00388673,0.00358301,-0.01577897,0.00969415,-0.0346 0026,-0.01154779,-0.00636875,-0.00082009,0.00046082,-0.00027516,0.0288 4596,0.00687028,-0.02968397,-0.01276070,0.00015578,0.00072649,-0.00172 213,-0.00719795,-0.02517843,0.01461063,-0.01180519,-0.22073615,0.00409 924,0.00024377,0.00045362,-0.00039621,0.01258863,0.27439597,0.00280827 ,-0.02314724,-0.00206739,0.00302274,-0.00199382,-0.00012168,0.00765489 ,0.02521904,-0.00286054,-0.00099177,0.00428005,-0.03830570,-0.00033081 ,-0.00072814,-0.00036236,-0.01296411,-0.00553005,0.04651224,0.00419509 ,0.00019677,0.00315237,0.00064638,0.00015131,0.00054560,-0.04742432,0. 02451166,0.04032745,-0.00013565,0.00130898,0.01581668,-0.00048240,-0.0 0005684,-0.00031075,-0.00120708,-0.00010382,-0.00035135,0.05053992,-0. 00133938,-0.00229979,-0.00006192,-0.00057014,0.00100796,-0.00079287,0. 02505774,-0.07947882,-0.07768608,-0.00461033,0.00728532,0.00960956,-0. 00006057,0.00027538,0.00022843,0.00017893,0.00058483,0.00087525,-0.023 91156,0.10599812,0.00337904,-0.00034686,-0.00192539,-0.00051210,0.0015 4669,-0.00056654,0.03920145,-0.07520260,-0.15971017,0.01406867,-0.0058 2934,-0.03028588,0.00015876,-0.00022961,-0.00036493,-0.00027778,0.0005 4228,-0.00047738,-0.05646829,0.09125176,0.19459542,-0.00051563,0.01181 695,0.00491171,-0.08043792,0.04953380,0.06246215,0.00191596,-0.0017101 8,0.00184896,0.00512852,0.00027996,-0.00129591,-0.00074345,-0.00017351 ,-0.00121288,-0.00012552,0.00010585,0.00009370,-0.00046652,0.00026835, 0.00003408,0.09607103,0.01637977,-0.03375129,-0.01946955,0.05128762,-0 .08973728,-0.06688297,-0.00028686,0.00042788,-0.00033974,-0.00057139,- 0.00279897,0.00134002,0.00019653,-0.00068612,0.00007295,0.00024436,-0. 00025350,-0.00031805,-0.00001720,-0.00006556,-0.00008663,-0.05981758,0 .12036745,0.00172570,-0.00650622,0.00301510,0.06355597,-0.06960702,-0. 11572453,0.00121444,-0.00042528,0.00076185,0.00350801,0.00089767,0.001 11066,-0.00135210,0.00015714,-0.00007902,-0.00008103,0.00000095,0.0002 1380,-0.00048145,0.00008487,-0.00023907,-0.08640158,0.08032158,0.13648 382,-0.00402341,0.00577815,-0.01016618,-0.01127026,0.00246876,-0.00629 600,-0.01847554,0.01667084,-0.00228431,-0.00347147,-0.00171577,0.00571 674,-0.00032858,-0.00022255,-0.00004810,0.00007590,0.00049094,-0.00002 717,-0.00252628,0.00050679,-0.00145375,0.00209704,-0.00102788,-0.00147 372,0.20632049,-0.00018271,0.00971451,0.01222813,0.00523459,-0.0169541 6,0.00655360,0.03142013,-0.01373290,0.01662855,0.00791767,0.00018074,- 0.01769365,-0.00062513,-0.00062743,0.00047602,-0.00030981,-0.00091734, -0.00005352,0.00056580,-0.00027997,-0.00005780,-0.00354171,0.00217161, -0.00224061,-0.23554066,0.64131568,-0.02251819,0.05824891,0.01195755,0 .02721329,-0.03391445,0.02792570,0.03221513,-0.03161935,0.03887293,0.0 2222902,-0.00134896,-0.04729978,-0.00164688,0.00062509,-0.00224745,-0. 00141772,0.00082171,-0.00078920,0.00004632,0.00083524,0.00171225,-0.00 471511,-0.00188093,-0.00993522,-0.06402654,0.06005327,0.10861750,-0.00 039803,0.00043226,0.00078761,0.00032595,0.00283654,-0.00143978,0.00058 593,-0.00078002,0.00007711,0.00042173,0.00080034,-0.00131907,0.0000297 8,0.00011804,-0.00000155,-0.00003871,-0.00027322,0.00003274,0.00030825 ,0.00002291,0.00025332,-0.00053694,0.00003834,0.00017870,-0.02837574,0 .08285948,-0.01377600,0.03390036,-0.00149218,0.00935124,0.00273643,0.0 0904716,-0.00752601,0.01237601,0.00006554,-0.00603419,0.00469911,0.005 41474,-0.00274001,-0.00459119,0.00014087,0.00037808,-0.00073619,0.0000 1697,0.00128282,-0.00017225,-0.00022283,0.00042871,0.00053929,0.001066 57,-0.00130870,-0.00103184,0.09802526,-0.45629332,0.03308704,-0.104420 06,0.47457057,-0.00010145,-0.00014373,-0.00018782,-0.00283253,0.005108 43,-0.00313166,0.00216266,0.00046853,0.00057391,-0.00034689,0.00043693 ,-0.00005727,0.00008300,-0.00001599,0.00015432,0.00007557,-0.00022578, 0.00004136,-0.00017615,-0.00002736,-0.00031542,0.00046107,-0.00040727, 0.00040857,-0.01652676,0.06430452,-0.01653123,0.01311600,-0.05504179,0 .02131260,-0.01954931,0.05993906,0.02821811,0.03202316,-0.03716870,0.0 3910886,0.04588843,-0.04972849,0.06488831,0.03363576,0.01199776,-0.085 28241,-0.00187734,0.00007091,-0.00142140,-0.00321257,-0.00067240,-0.00 182567,-0.00916429,0.00574215,0.00140662,-0.00308696,0.00038725,-0.002 13755,-0.12183506,0.11794683,0.04650165,-0.00383048,-0.00583683,0.0051 6970,0.08431868,0.01217013,-0.03841945,-0.01690044,-0.01761991,0.02439 075,-0.03043220,-0.04055752,0.02111281,-0.04457501,-0.01493807,-0.0054 6331,0.05533267,0.00083939,0.00001124,0.00057928,0.00129426,-0.0002363 1,0.00068181,0.00680570,-0.00349931,-0.00020280,0.00115128,-0.00011347 ,0.00093561,0.11987173,-0.16322671,-0.07858679,0.01797181,-0.01187155, -0.01465304,-0.08855168,0.17421413,-0.00093118,-0.00056547,-0.00590472 ,-0.00023040,-0.00210535,-0.01118939,-0.00773741,0.00104350,-0.0092364 4,-0.00717083,0.00951659,-0.01183818,-0.00018964,-0.00037454,0.0007251 9,0.00005906,-0.00030327,-0.00032390,0.00158568,-0.00098638,-0.0001874 5,-0.00071086,0.00029904,-0.00018421,0.09820448,-0.13529488,-0.1073368 4,0.00423158,0.00682884,-0.00186327,-0.07836643,0.12580111,0.14964338, -0.00499873,0.00166556,0.00243071,-0.01407435,0.00262498,0.02914319,-0 .06462120,-0.05744223,-0.00295975,-0.00184327,-0.01873959,0.00258892,- 0.00015294,0.00008512,-0.00018512,0.00352732,-0.00027710,0.00267464,0. 00680805,0.00070631,0.00050937,-0.00090093,-0.00122809,0.00147799,-0.0 0289470,-0.00351506,-0.00472770,-0.00035152,0.00011853,-0.00044560,-0. 03011336,0.00091325,-0.00848000,0.56092194,-0.00073120,-0.00334401,0.0 0145407,0.00057601,0.00902390,0.00162061,-0.04472542,-0.22035839,-0.02 292534,-0.02030277,-0.02913061,0.01982254,0.00027080,0.00005107,-0.000 00740,-0.00208985,-0.00056260,0.00004138,-0.00643034,-0.02563531,-0.01 181674,-0.00210253,-0.00051895,0.00005110,0.00184141,-0.00066072,-0.00 116552,-0.00050657,-0.00005202,-0.00020142,-0.01254615,0.00397935,-0.0 0292908,0.17635505,0.54515450,0.00019171,0.00703408,0.00017866,0.02482 360,-0.00804418,-0.01872023,-0.01043116,-0.02975772,-0.05651675,0.0137 0467,0.02347083,-0.00724543,-0.00044992,-0.00015695,-0.00002339,0.0022 1228,0.00065053,-0.00122136,-0.00458441,-0.02297144,-0.00348195,0.0008 6491,0.00094483,-0.00040556,0.00153663,0.00028771,-0.00212468,-0.00030 905,-0.00103726,0.00021224,-0.00919403,0.00004115,-0.00065463,-0.33201 440,0.01335931,0.50835012,-0.00120523,-0.01961519,0.00315570,-0.150917 04,-0.06170051,0.08496757,0.01031522,0.00088370,-0.00042954,-0.0027527 0,-0.00065740,0.00146401,0.00297305,0.00090492,0.00202771,-0.00004395, -0.00012123,0.00007149,-0.00054236,-0.00142798,-0.00028427,-0.01691121 ,-0.00414441,0.01965466,-0.01404016,-0.00151345,-0.01653613,-0.0017573 5,-0.00228455,-0.00031776,-0.00439918,0.00160069,0.00013899,-0.0930002 1,0.04951201,0.05242104,0.38649566,-0.02158470,-0.04419518,0.01652647, -0.05465251,-0.08577886,0.04801499,0.00681476,-0.02788276,-0.02758114, -0.00514521,-0.00323526,0.00608291,0.00072021,-0.00243780,0.00032176,0 .00039778,-0.00001052,0.00026432,-0.00128196,-0.00229242,-0.00015156,0 .00393965,0.00720153,-0.00284547,-0.00609049,0.00148113,-0.00582343,0. 00018761,-0.00118352,0.00035403,-0.00126385,-0.00080820,-0.00082012,0. 03716731,-0.11111638,-0.05610988,0.17434526,0.82958784,0.00057471,0.03 320411,0.00504900,0.07401376,0.03354664,-0.10676517,0.00259548,-0.0262 7229,0.00342807,0.00555344,-0.00070617,-0.01403488,0.00345915,0.000668 43,0.00174255,-0.00041587,0.00015576,-0.00031266,0.00110891,0.00029267 ,0.00107904,0.02245224,0.00557635,-0.01491729,-0.00253281,-0.00548757, -0.00287347,-0.00160021,0.00251445,-0.00070989,-0.00744839,0.00250192, -0.00196411,0.04800924,-0.07169138,-0.15291446,-0.16024823,0.14666882, 0.39275208,-0.00002575,0.00110740,0.00030964,-0.00087610,-0.00014075,0 .00137340,-0.02098605,-0.02944426,0.01075058,0.00185907,-0.00159313,-0 .00168617,-0.00002467,0.00000485,-0.00012237,-0.00023561,0.00016514,0. 00018877,-0.00061192,-0.00041642,-0.00022814,-0.00009317,-0.00016737,- 0.00004935,0.00040298,0.00041441,0.00038951,-0.00024842,0.00017036,0.0 0006580,0.00043983,-0.00174019,0.00011375,-0.33813522,-0.12733263,0.22 381871,-0.01931216,0.01088793,0.02998661,0.51553152,0.00084073,-0.0013 6075,-0.00095327,0.00026133,0.00019425,-0.00254406,-0.03188279,-0.0278 6046,0.01509228,-0.00137027,-0.00295538,0.00056883,0.00005983,0.000037 44,0.00010156,0.00022488,0.00003193,0.00060626,-0.00082697,-0.00144653 ,-0.00017103,0.00054426,0.00011517,-0.00016973,-0.00070700,-0.00097109 ,0.00057379,0.00048370,0.00080154,-0.00017115,0.00016221,-0.00066954,- 0.00002812,-0.12714877,-0.12042879,0.09685658,0.00711557,0.01078468,-0 .00392656,0.16992942,0.43773580,0.00073282,-0.00268835,-0.00139021,0.0 0221745,0.00043295,-0.00207357,0.01140129,0.01649167,0.00155789,-0.002 16421,-0.00045668,0.00381538,0.00001076,0.00003090,0.00008622,0.000078 74,-0.00004745,0.00010280,-0.00009114,-0.00037433,-0.00001883,0.000328 06,0.00023399,-0.00018479,-0.00029753,-0.00029523,-0.00124458,0.000059 64,-0.00013391,0.00028309,-0.00147916,0.00069323,0.00059956,0.22304713 ,0.09572080,-0.23779307,0.02858993,-0.00847772,-0.02821289,-0.31043185 ,-0.01401325,0.44255178,-0.00284731,0.00291590,0.00334188,-0.01322797, -0.03499098,0.00580247,-0.00087505,-0.00145057,0.00322698,0.00219054,- 0.00011167,-0.00315442,0.00028891,-0.00034884,-0.00012522,-0.00013150, 0.00010267,-0.00009248,0.00015829,0.00047428,0.00018215,-0.00130786,-0 .00069668,0.00031940,-0.00093567,-0.00010485,0.00047793,-0.00081445,-0 .00047914,-0.00073819,-0.00020478,0.00046157,-0.00067725,0.00783582,0. 00895138,0.00078959,-0.09540917,-0.12340782,-0.02321608,-0.00124631,0. 00206048,0.00361211,0.31515927,-0.00191770,0.00584124,0.00294554,-0.03 319217,-0.04093728,0.01133259,-0.00004690,-0.00284502,0.00017775,0.002 26571,-0.00073731,-0.00350673,0.00009399,-0.00022278,-0.00014083,-0.00 012226,0.00022466,-0.00005779,-0.00020335,-0.00019619,0.00016963,-0.00 059999,-0.00065377,0.00012815,0.00024280,-0.00275889,0.00150155,0.0001 9616,0.00191493,-0.00009123,-0.00022366,0.00049626,-0.00023794,0.01090 877,-0.03424466,-0.03196927,-0.12150583,-0.51142323,-0.10092573,-0.002 63644,-0.00307515,0.00085930,0.16587081,0.75973881,0.00266452,-0.00125 460,-0.00163163,0.00673695,0.01535955,0.00508252,0.00106670,0.00048080 ,-0.00329640,-0.00135515,-0.00027368,0.00275642,-0.00033731,0.00017500 ,-0.00017139,-0.00005876,0.00010346,0.00000461,-0.00038221,-0.00049214 ,-0.00015085,0.00062316,0.00034523,-0.00070514,0.00006963,0.00158827,- 0.00042262,-0.00083675,-0.00099595,0.00023354,0.00101697,-0.00121967,0 .00028424,0.00221477,-0.02873391,-0.01156540,-0.02301780,-0.10093902,- 0.08277271,0.00136301,-0.00397307,-0.00229781,-0.11285934,0.14300410,0 .31760302,0.00026374,-0.00038802,-0.00006838,0.00011290,0.00024406,-0. 00035367,0.00199512,-0.00272214,0.00470995,-0.00058843,-0.00052615,0.0 0017011,-0.00000454,-0.00000842,0.00004601,-0.00024321,-0.00012694,0.0 0000313,-0.00004431,0.00016997,0.00001508,-0.00003233,0.00004199,-0.00 000170,-0.00040076,0.00003466,0.00030402,0.00019026,0.00002291,-0.0000 1286,0.00105350,0.00010058,0.00015118,-0.01419538,-0.02751984,0.006706 16,-0.00255213,0.00037882,-0.00070153,-0.06597712,-0.06471221,-0.00903 827,-0.00076253,0.00003019,0.00067891,0.07322587,-0.00050541,0.0011003 0,0.00063318,0.00039820,-0.00085701,0.00049363,-0.00259068,-0.00077119 ,-0.00063148,0.00108669,0.00040189,-0.00132966,-0.00008086,-0.00002182 ,-0.00002079,0.00014224,-0.00012095,0.00002923,0.00007126,-0.00004474, -0.00007702,-0.00006948,0.00006607,0.00003113,-0.00009381,0.00031458,- 0.00080816,-0.00006438,-0.00047226,0.00021231,-0.00057295,0.00055752,0 .00026071,-0.01784780,-0.01566880,0.00662561,0.00030628,-0.00010929,0. 00087958,-0.06597186,-0.19607866,-0.01138512,0.00001940,-0.00030130,-0 .00031020,0.09031481,0.22843837,0.00000634,0.00004459,0.00023460,-0.00 018532,-0.00008670,0.00008768,0.00455893,-0.00180948,0.00252664,-0.000 28836,0.00001697,-0.00011415,0.00000865,-0.00000264,-0.00001754,-0.000 27971,-0.00005634,-0.00012551,-0.00006260,0.00002931,-0.00002985,-0.00 007712,-0.00000112,-0.00000329,-0.00008381,0.00010376,0.00047238,-0.00 001768,0.00010591,-0.00005228,0.00102122,0.00006713,0.00009034,0.01300 647,0.01742675,0.00191568,-0.00081373,0.00121234,-0.00210716,-0.010078 68,-0.01280372,-0.03848305,0.00062503,-0.00015949,-0.00090943,-0.00646 384,0.01409038,0.03564456,-0.00030147,0.00074984,0.00035945,-0.0003501 5,-0.00019461,0.00034715,-0.00242115,-0.00060638,-0.00011554,0.0006408 7,0.00042130,-0.00102935,-0.00001858,-0.00002127,0.00003156,0.00014337 ,-0.00009513,-0.00000510,-0.00014961,-0.00067732,0.00005674,-0.0000096 6,-0.00001721,0.00016144,-0.00025262,-0.00000760,-0.00007443,0.0001138 7,-0.00015335,-0.00002695,-0.00032599,0.00040240,-0.00014615,-0.015880 18,0.00876691,0.02781661,0.00258949,-0.00291393,0.00440618,-0.07014533 ,0.04468920,0.05342062,-0.00011497,-0.00008129,-0.00032565,0.00742018, -0.00429547,-0.00082611,0.07916145,0.00002498,-0.00007959,-0.00010855, -0.00010639,0.00004718,0.00021857,0.00021035,0.00075731,0.00166383,-0. 00017883,-0.00043861,0.00017558,0.00003351,0.00000227,-0.00002477,-0.0 0013234,0.00009320,0.00000907,-0.00049748,-0.00028970,0.00025503,-0.00 004779,-0.00002315,-0.00003400,0.00032025,0.00012758,0.00024439,-0.000 09731,0.00000313,-0.00005723,-0.00003354,-0.00041387,-0.00035634,-0.00 231131,0.00683935,0.00276990,-0.00227447,0.00056405,-0.00159500,0.0469 0894,-0.09379530,-0.07634428,0.00022472,0.00005493,0.00004516,0.004184 63,-0.01708063,-0.01772468,-0.04617911,0.10379043,0.00004543,-0.000218 10,-0.00024469,-0.00045388,0.00003316,-0.00050334,-0.00039985,0.001972 15,-0.00194710,-0.00026850,-0.00033917,0.00020137,0.00006856,0.0000191 2,0.00000234,0.00012650,0.00013559,0.00009271,0.00024114,0.00022556,0. 00034523,0.00019792,-0.00001115,0.00006100,0.00005418,-0.00031297,0.00 063737,0.00000679,0.00030823,-0.00023127,-0.00040469,-0.00024081,-0.00 059075,0.02197567,-0.00808837,-0.02015625,0.00522820,-0.00116233,0.002 61151,0.05440649,-0.07421146,-0.13669040,-0.00017965,0.00033290,0.0000 7263,0.00358383,-0.00908762,0.00040122,-0.08400070,0.09077966,0.156111 21,0.00043929,-0.00196084,-0.00047346,0.00365130,-0.00096112,0.0019823 4,-0.00011329,0.00087400,-0.00072564,-0.00076147,0.00012138,0.00150234 ,-0.00024736,-0.00015968,-0.00000283,0.00005600,-0.00006578,0.00002271 ,-0.00004688,-0.00002908,-0.00012385,0.00007827,0.00003720,0.00000592, -0.00039501,0.00038358,0.00034854,0.00032790,-0.00013622,0.00005481,0. 00079117,-0.00046750,0.00009382,-0.00143511,0.00009113,-0.00196722,-0. 00738419,-0.01689703,0.00644470,-0.00028713,0.00016449,0.00024028,-0.1 3313668,-0.06673604,0.06403872,0.00041239,0.00003102,-0.00012731,0.000 22759,-0.00029627,-0.00004780,0.14482204,-0.00033336,0.00053563,0.0002 5872,-0.00208188,-0.00189808,-0.00186794,-0.00021358,-0.00022315,0.000 40439,0.00027833,0.00009636,-0.00046188,0.00018691,-0.00001579,0.00016 334,-0.00000294,-0.00004277,-0.00001323,0.00006655,0.00004358,-0.00001 940,0.00004563,0.00003871,-0.00002417,-0.00038651,0.00030740,-0.000496 11,0.00005688,-0.00049624,0.00007287,-0.00012197,0.00020322,0.00007888 ,0.00050600,-0.00169139,0.00028727,-0.02756230,-0.02850607,0.01147034, 0.00003086,-0.00116827,-0.00060790,-0.06532403,-0.08190884,0.04858786, 0.00045931,0.00049865,-0.00034756,0.00001898,-0.00001156,-0.00018060,0 .09030699,0.10772836,-0.00036575,-0.00055883,0.00045876,0.00304500,-0. 00204843,0.00290343,0.00006429,-0.00021527,0.00010356,0.00007650,0.000 09034,-0.00004497,-0.00024560,-0.00013481,-0.00021693,0.00001174,-0.00 001392,0.00000506,-0.00006956,0.00003029,0.00000694,0.00001865,-0.0000 3292,-0.00011432,0.00030753,-0.00076437,0.00086745,0.00019751,0.000760 77,-0.00011153,0.00021858,0.00002296,-0.00015635,-0.00185373,0.0006535 6,-0.00122754,0.00015700,0.00110586,0.00600901,0.00024947,-0.00083113, -0.00060194,0.06504762,0.05019442,-0.08476009,0.00003955,0.00017388,0. 00024282,0.00013281,0.00011573,0.00024888,-0.08553306,-0.05195713,0.08 545525,-0.00017182,0.00061902,0.00022924,-0.00215397,-0.00020541,-0.00 125461,0.00003774,-0.00022176,-0.00005830,0.00004178,-0.00004130,-0.00 051948,0.00012277,0.00004006,0.00002432,0.00000784,0.00001585,0.000015 22,0.00014579,-0.00008459,0.00008304,-0.00012261,-0.00063837,0.0001759 2,0.00032849,-0.00143626,-0.00029054,0.00014781,0.00093393,0.00033663, -0.00055420,0.00029535,0.00006274,0.00350391,-0.00207696,0.00406355,0. 00785272,-0.00160102,-0.00244101,-0.00002906,0.00011179,-0.00023667,-0 .07461887,0.04765748,0.05869888,0.00012665,-0.00027709,0.00007749,-0.0 0032667,0.00024728,-0.00017924,-0.00699915,0.00406992,0.01850112,0.072 66133,0.00051616,-0.00083314,-0.00051351,0.00072679,-0.00085389,0.0001 4724,0.00010654,0.00014427,-0.00072092,-0.00038065,0.00009889,0.000875 55,-0.00010836,-0.00001627,0.00005567,0.00001247,-0.00005101,0.0000077 0,-0.00012574,-0.00009548,-0.00011307,-0.00068980,-0.00047769,0.000276 29,-0.00043245,0.00080817,-0.00034684,0.00013688,-0.00075170,0.0000784 4,0.00047521,-0.00024433,0.00017228,-0.00254021,-0.00163605,-0.0022819 4,0.00813859,-0.03064012,-0.02687395,-0.00017647,0.00010900,0.00036192 ,0.04583314,-0.08896623,-0.07149738,0.00002198,0.00014926,-0.00010520, 0.00019398,-0.00014673,0.00004605,-0.00430005,0.00651028,0.00340875,-0 .04740806,0.11689294,0.00028771,0.00026953,-0.00023027,-0.00173351,0.0 0046854,-0.00170020,-0.00023137,-0.00004543,-0.00023005,0.00001973,0.0 0010945,-0.00010782,0.00008813,0.00004980,0.00022969,0.00001651,-0.000 06458,-0.00000440,0.00015418,-0.00007047,0.00001502,0.00011706,0.00029 622,0.00043801,-0.00067185,-0.00002147,-0.00026110,0.00035987,-0.00021 864,-0.00002706,0.00000764,0.00015505,0.00008908,0.00358794,-0.0025912 3,0.00339393,0.00377166,-0.01664057,-0.00508771,-0.00041969,-0.0000026 9,-0.00000568,0.05761725,-0.07355712,-0.13735322,0.00023213,0.00022061 ,0.00022624,-0.00018225,-0.00003218,-0.00042157,0.01426706,-0.00534755 ,-0.00906754,-0.07728811,0.09702272,0.15010491||-0.00000084,-0.0000035 4,-0.00000426,-0.00000110,0.00000188,-0.00000151,-0.00000515,0.0000038 4,-0.00000279,-0.00000387,0.00000231,0.00000321,0.,-0.00000007,-0.0000 0007,0.00000034,-0.00000009,0.00000030,-0.00000064,-0.00000145,0.00000 028,-0.00000006,-0.00000004,-0.00000015,0.00000121,-0.00000212,0.00001 250,-0.00000422,0.00000195,-0.00000364,0.00000501,-0.00000393,-0.00000 586,0.00000604,0.00000084,0.00000020,0.00000349,0.00000007,0.00000187, 0.00000038,0.00000004,0.00000032,-0.00000039,0.00000028,-0.00000024,-0 .00000018,0.00000004,-0.00000019,0.00000005,0.,0.00000016,-0.00000005, 0.00000004,-0.00000012,0.,-0.00000003,0.|||@ The impersonal hand of government can never replace the helping hand of a neighbor. -- Hubert H. Humphrey Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 02 16:27:31 2018.