Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14048. 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 17-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo ts extension.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 0.1678 -1.31113 1.56034 C 0.286 0.05655 1.45097 C -0.72237 0.83021 0.69093 C -1.43922 0.07664 -0.3716 C -1.06414 -1.35234 -0.50737 C -0.52818 -2.0431 0.55626 H 0.70463 -1.86049 2.33398 H 0.88964 0.62265 2.16353 C -0.97263 2.11562 0.98174 C -2.37772 0.61507 -1.16357 H -1.40812 -1.87051 -1.40369 H -0.49669 -3.12815 0.56676 S 1.61512 0.03687 -0.45061 O 0.75151 -0.81616 -1.25087 O 2.01331 1.39565 -0.60183 H -2.69764 1.64548 -1.09456 H -2.88963 0.06397 -1.93937 H -1.71078 2.71272 0.4669 H -0.44903 2.66338 1.75162 Add virtual bond connecting atoms O14 and C5 Dist= 3.84D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3771 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4242 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4809 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0921 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4868 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.3414 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4836 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.3409 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3769 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.091 calculate D2E/DX2 analytically ! ! R12 R(5,14) 2.0339 calculate D2E/DX2 analytically ! ! R13 R(6,12) 1.0856 calculate D2E/DX2 analytically ! ! R14 R(9,18) 1.08 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.0802 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0811 calculate D2E/DX2 analytically ! ! R17 R(10,17) 1.0806 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.4539 calculate D2E/DX2 analytically ! ! R19 R(13,15) 1.424 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.7609 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.967 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.8134 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.0771 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.6934 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.1324 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.4853 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 121.09 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 123.4096 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.5735 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 123.7812 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.6417 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.7267 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 116.9332 calculate D2E/DX2 analytically ! ! A15 A(4,5,14) 90.2992 calculate D2E/DX2 analytically ! ! A16 A(6,5,11) 121.2734 calculate D2E/DX2 analytically ! ! A17 A(6,5,14) 93.8504 calculate D2E/DX2 analytically ! ! A18 A(11,5,14) 96.1045 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 118.4899 calculate D2E/DX2 analytically ! ! A20 A(1,6,12) 119.5194 calculate D2E/DX2 analytically ! ! A21 A(5,6,12) 121.3477 calculate D2E/DX2 analytically ! ! A22 A(3,9,18) 123.6373 calculate D2E/DX2 analytically ! ! A23 A(3,9,19) 123.3647 calculate D2E/DX2 analytically ! ! A24 A(18,9,19) 112.9961 calculate D2E/DX2 analytically ! ! A25 A(4,10,16) 123.5134 calculate D2E/DX2 analytically ! ! A26 A(4,10,17) 123.4245 calculate D2E/DX2 analytically ! ! A27 A(16,10,17) 113.0617 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 131.8739 calculate D2E/DX2 analytically ! ! A29 A(5,14,13) 118.9278 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 26.0587 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -174.6029 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -161.8038 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -2.4654 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1928 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 171.1282 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -172.1138 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -1.1784 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -25.7448 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 152.8896 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 174.0082 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) -7.3574 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.0963 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) -179.5982 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,5) -177.5028 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,10) 1.8027 calculate D2E/DX2 analytically ! ! D17 D(2,3,9,18) -178.8421 calculate D2E/DX2 analytically ! ! D18 D(2,3,9,19) 1.6918 calculate D2E/DX2 analytically ! ! D19 D(4,3,9,18) -0.3188 calculate D2E/DX2 analytically ! ! D20 D(4,3,9,19) -179.7849 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 24.423 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,11) -167.2396 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,14) -70.2358 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,6) -154.906 calculate D2E/DX2 analytically ! ! D25 D(10,4,5,11) 13.4314 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,14) 110.4351 calculate D2E/DX2 analytically ! ! D27 D(3,4,10,16) -0.2629 calculate D2E/DX2 analytically ! ! D28 D(3,4,10,17) 179.4997 calculate D2E/DX2 analytically ! ! D29 D(5,4,10,16) 179.009 calculate D2E/DX2 analytically ! ! D30 D(5,4,10,17) -1.2285 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -25.8835 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,12) 163.3542 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,1) 166.2892 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,12) -4.4731 calculate D2E/DX2 analytically ! ! D35 D(14,5,6,1) 66.7583 calculate D2E/DX2 analytically ! ! D36 D(14,5,6,12) -104.004 calculate D2E/DX2 analytically ! ! D37 D(4,5,14,13) 57.6878 calculate D2E/DX2 analytically ! ! D38 D(6,5,14,13) -63.1398 calculate D2E/DX2 analytically ! ! D39 D(11,5,14,13) 174.8236 calculate D2E/DX2 analytically ! ! D40 D(15,13,14,5) -109.4602 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 0.167798 -1.311130 1.560335 2 6 0 0.285997 0.056545 1.450968 3 6 0 -0.722369 0.830206 0.690934 4 6 0 -1.439216 0.076643 -0.371604 5 6 0 -1.064143 -1.352336 -0.507373 6 6 0 -0.528179 -2.043103 0.556257 7 1 0 0.704632 -1.860485 2.333979 8 1 0 0.889643 0.622647 2.163534 9 6 0 -0.972631 2.115617 0.981736 10 6 0 -2.377722 0.615071 -1.163566 11 1 0 -1.408118 -1.870507 -1.403689 12 1 0 -0.496687 -3.128148 0.566757 13 16 0 1.615117 0.036867 -0.450610 14 8 0 0.751509 -0.816156 -1.250865 15 8 0 2.013309 1.395654 -0.601828 16 1 0 -2.697644 1.645477 -1.094557 17 1 0 -2.889627 0.063970 -1.939367 18 1 0 -1.710781 2.712720 0.466897 19 1 0 -0.449032 2.663381 1.751621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377123 0.000000 3 C 2.476606 1.480880 0.000000 4 C 2.870679 2.509688 1.486847 0.000000 5 C 2.407238 2.764584 2.513213 1.483608 0.000000 6 C 1.424198 2.423203 2.883011 2.486813 1.376853 7 H 1.090187 2.151736 3.460599 3.958374 3.385271 8 H 2.150442 1.092067 2.193220 3.485488 3.853775 9 C 3.657588 2.458475 1.341446 2.491314 3.775251 10 C 4.196375 3.774008 2.495125 1.340859 2.454948 11 H 3.403212 3.838310 3.485907 2.203987 1.090964 12 H 2.174923 3.396571 3.966726 3.469808 2.151574 13 S 2.820590 2.320118 2.719623 3.055614 3.018533 14 O 2.913514 2.877188 2.941667 2.523780 2.033928 15 O 3.925244 2.998465 3.078132 3.703069 4.126873 16 H 4.899054 4.231609 2.784664 2.137181 3.464101 17 H 4.846304 4.645322 3.493223 2.135822 2.718257 18 H 4.573405 3.465658 2.137992 2.779520 4.229896 19 H 4.026637 2.725115 2.135486 3.489952 4.648376 6 7 8 9 10 6 C 0.000000 7 H 2.171052 0.000000 8 H 3.420494 2.495842 0.000000 9 C 4.203989 4.522296 2.663395 0.000000 10 C 3.666673 5.278457 4.663188 2.971235 0.000000 11 H 2.155335 4.293481 4.921443 4.665735 2.678785 12 H 1.085553 2.484595 4.305818 5.281648 4.532549 13 S 3.151789 3.490396 2.775464 3.615143 4.096998 14 O 2.531539 3.734157 3.707743 4.068471 3.442110 15 O 4.430053 4.575373 3.083406 3.455700 4.495110 16 H 4.586653 5.968426 4.952774 2.740017 1.081133 17 H 4.030426 5.906243 5.606139 4.051786 1.080568 18 H 4.901468 5.498583 3.742885 1.080026 2.739225 19 H 4.856558 4.704832 2.475140 1.080243 4.051387 11 12 13 14 15 11 H 0.000000 12 H 2.508989 0.000000 13 S 3.699511 3.938537 0.000000 14 O 2.408111 3.194847 1.453917 0.000000 15 O 4.797599 5.303815 1.423982 2.627830 0.000000 16 H 3.757736 5.512864 4.647817 4.240369 4.743234 17 H 2.494799 4.711309 4.744455 3.808744 5.253682 18 H 4.959503 5.966551 4.366189 4.633200 4.092149 19 H 5.606422 5.911682 4.001138 4.750095 3.634416 16 17 18 19 16 H 0.000000 17 H 1.803254 0.000000 18 H 2.133318 3.767713 0.000000 19 H 3.767375 5.131943 1.801377 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 -0.167798 1.311130 1.560335 2 6 0 -0.285997 -0.056545 1.450968 3 6 0 0.722369 -0.830206 0.690934 4 6 0 1.439216 -0.076643 -0.371604 5 6 0 1.064143 1.352336 -0.507373 6 6 0 0.528179 2.043103 0.556257 7 1 0 -0.704632 1.860485 2.333979 8 1 0 -0.889643 -0.622647 2.163534 9 6 0 0.972632 -2.115617 0.981736 10 6 0 2.377722 -0.615070 -1.163566 11 1 0 1.408118 1.870507 -1.403689 12 1 0 0.496686 3.128148 0.566757 13 16 0 -1.615117 -0.036868 -0.450610 14 8 0 -0.751509 0.816156 -1.250865 15 8 0 -2.013308 -1.395655 -0.601828 16 1 0 2.697645 -1.645476 -1.094557 17 1 0 2.889627 -0.063969 -1.939367 18 1 0 1.710782 -2.712720 0.466897 19 1 0 0.449033 -2.663381 1.751621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3002966 1.0911787 0.9280291 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 349.0027851182 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=1902639. 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) = 0.877349412798E-02 A.U. after 22 cycles NFock= 21 Conv=0.27D-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=1.41D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.13D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.13D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.37D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.15D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.97D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.32D-06 Max=2.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.77D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 49 RMS=1.45D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.54D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=4.10D-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 -- -1.17025 -1.10668 -1.07618 -1.01538 -0.99147 Alpha occ. eigenvalues -- -0.90137 -0.84699 -0.77114 -0.74279 -0.71760 Alpha occ. eigenvalues -- -0.63358 -0.60741 -0.59909 -0.58329 -0.54225 Alpha occ. eigenvalues -- -0.53818 -0.52749 -0.52081 -0.51050 -0.49100 Alpha occ. eigenvalues -- -0.47138 -0.45379 -0.44035 -0.43271 -0.42660 Alpha occ. eigenvalues -- -0.40279 -0.37378 -0.34666 -0.31120 Alpha virt. eigenvalues -- -0.03326 -0.01051 0.02518 0.02822 0.04305 Alpha virt. eigenvalues -- 0.08568 0.10522 0.13497 0.13762 0.15143 Alpha virt. eigenvalues -- 0.16429 0.17575 0.18888 0.19570 0.20673 Alpha virt. eigenvalues -- 0.21098 0.21203 0.21501 0.21841 0.22285 Alpha virt. eigenvalues -- 0.22611 0.22647 0.23739 0.28583 0.29515 Alpha virt. eigenvalues -- 0.30048 0.30758 0.33661 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.024443 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.316361 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.942011 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.003793 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.927139 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.304387 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861400 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832503 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.350579 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.326793 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854372 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836077 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.827504 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.615947 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.614771 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839766 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.842625 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840374 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 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.839155 Mulliken charges: 1 1 C -0.024443 2 C -0.316361 3 C 0.057989 4 C -0.003793 5 C 0.072861 6 C -0.304387 7 H 0.138600 8 H 0.167497 9 C -0.350579 10 C -0.326793 11 H 0.145628 12 H 0.163923 13 S 1.172496 14 O -0.615947 15 O -0.614771 16 H 0.160234 17 H 0.157375 18 H 0.159626 19 H 0.160845 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.114157 2 C -0.148864 3 C 0.057989 4 C -0.003793 5 C 0.218489 6 C -0.140464 9 C -0.030108 10 C -0.009184 13 S 1.172496 14 O -0.615947 15 O -0.614771 APT charges: 1 1 C -0.024443 2 C -0.316361 3 C 0.057989 4 C -0.003793 5 C 0.072861 6 C -0.304387 7 H 0.138600 8 H 0.167497 9 C -0.350579 10 C -0.326793 11 H 0.145628 12 H 0.163923 13 S 1.172496 14 O -0.615947 15 O -0.614771 16 H 0.160234 17 H 0.157375 18 H 0.159626 19 H 0.160845 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.114157 2 C -0.148864 3 C 0.057989 4 C -0.003793 5 C 0.218489 6 C -0.140464 9 C -0.030108 10 C -0.009184 13 S 1.172496 14 O -0.615947 15 O -0.614771 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7155 Y= 0.9930 Z= 1.6970 Tot= 2.0923 N-N= 3.490027851182D+02 E-N=-6.263409899759D+02 KE=-3.454168540680D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 68.500 18.187 120.682 -22.952 -4.427 71.613 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 0.000002819 -0.000011135 -0.000011044 2 6 -0.004866549 0.000085640 0.006950654 3 6 -0.000007286 -0.000001380 0.000019137 4 6 0.000003229 0.000041126 0.000031762 5 6 -0.005594335 -0.001681860 0.002308409 6 6 -0.000013385 0.000015486 0.000002496 7 1 -0.000004896 0.000004163 0.000004990 8 1 -0.000000824 -0.000005569 -0.000004380 9 6 0.000006940 -0.000012618 -0.000011259 10 6 0.000004087 -0.000009761 -0.000008808 11 1 -0.000007007 0.000000304 0.000009871 12 1 0.000007857 -0.000002650 -0.000008324 13 16 0.004836912 -0.000088650 -0.006898782 14 8 0.005636166 0.001638146 -0.002370159 15 8 0.000007622 0.000021078 -0.000014279 16 1 -0.000002323 0.000001842 -0.000003612 17 1 -0.000005728 0.000000259 -0.000000053 18 1 0.000000283 0.000003204 0.000001734 19 1 -0.000003583 0.000002375 0.000001646 ------------------------------------------------------------------- Cartesian Forces: Max 0.006950654 RMS 0.001975846 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022942273 RMS 0.003711744 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 --- -0.02863 0.00174 0.00662 0.01055 0.01212 Eigenvalues --- 0.01686 0.01814 0.01928 0.01994 0.02083 Eigenvalues --- 0.02355 0.02882 0.03896 0.04324 0.04495 Eigenvalues --- 0.04566 0.07147 0.07979 0.08529 0.08588 Eigenvalues --- 0.08722 0.10150 0.10405 0.10675 0.10787 Eigenvalues --- 0.10879 0.13834 0.14825 0.14923 0.15890 Eigenvalues --- 0.18157 0.20937 0.25996 0.26408 0.26840 Eigenvalues --- 0.26900 0.27320 0.27927 0.27992 0.28059 Eigenvalues --- 0.32367 0.36732 0.37364 0.39412 0.45682 Eigenvalues --- 0.50329 0.56714 0.62643 0.75532 0.76526 Eigenvalues --- 0.83656 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 D3 1 0.78190 0.20794 -0.20360 0.18752 -0.18164 D10 D21 D32 R18 D24 1 0.16838 -0.16751 0.15828 -0.14338 -0.13668 RFO step: Lambda0=4.039098733D-03 Lambda=-2.26960838D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04337612 RMS(Int)= 0.00726065 Iteration 2 RMS(Cart)= 0.01082825 RMS(Int)= 0.00045868 Iteration 3 RMS(Cart)= 0.00001790 RMS(Int)= 0.00045857 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00045857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60238 -0.00031 0.00000 0.02135 0.02138 2.62377 R2 2.69134 0.00104 0.00000 -0.02937 -0.02936 2.66198 R3 2.06015 0.00000 0.00000 0.00049 0.00049 2.06064 R4 2.79846 0.00047 0.00000 -0.00163 -0.00164 2.79682 R5 2.06371 -0.00001 0.00000 -0.00308 -0.00308 2.06063 R6 2.80973 0.00156 0.00000 0.00021 0.00019 2.80993 R7 2.53497 -0.00001 0.00000 -0.00060 -0.00060 2.53436 R8 2.80361 0.00084 0.00000 0.00873 0.00873 2.81234 R9 2.53386 0.00001 0.00000 -0.00159 -0.00159 2.53227 R10 2.60188 0.00134 0.00000 0.03144 0.03142 2.63329 R11 2.06162 -0.00001 0.00000 0.00008 0.00008 2.06170 R12 3.84357 0.01316 0.00000 -0.26496 -0.26496 3.57861 R13 2.05140 0.00000 0.00000 -0.00189 -0.00189 2.04951 R14 2.04095 0.00000 0.00000 -0.00089 -0.00089 2.04006 R15 2.04136 0.00000 0.00000 -0.00049 -0.00049 2.04087 R16 2.04305 0.00000 0.00000 0.00099 0.00099 2.04404 R17 2.04198 0.00000 0.00000 0.00015 0.00015 2.04212 R18 2.74751 -0.00097 0.00000 0.03396 0.03396 2.78146 R19 2.69094 0.00002 0.00000 0.00564 0.00564 2.69657 A1 2.09022 0.00032 0.00000 -0.00179 -0.00250 2.08772 A2 2.11127 0.00002 0.00000 -0.00894 -0.00858 2.10269 A3 2.07369 -0.00013 0.00000 0.01100 0.01135 2.08503 A4 2.09574 -0.00094 0.00000 -0.01418 -0.01543 2.08031 A5 2.10650 0.00067 0.00000 -0.00513 -0.00525 2.10125 A6 2.02689 0.00055 0.00000 0.00183 0.00165 2.02854 A7 2.01560 0.00090 0.00000 -0.00644 -0.00713 2.00847 A8 2.11342 -0.00048 0.00000 0.00656 0.00690 2.12032 A9 2.15390 -0.00045 0.00000 0.00001 0.00034 2.15425 A10 2.01714 0.00109 0.00000 -0.00611 -0.00679 2.01035 A11 2.16039 -0.00058 0.00000 0.00580 0.00613 2.16652 A12 2.10559 -0.00052 0.00000 0.00035 0.00069 2.10629 A13 2.10708 -0.00306 0.00000 -0.02475 -0.02728 2.07980 A14 2.04087 0.00158 0.00000 0.00844 0.00741 2.04828 A15 1.57602 0.00488 0.00000 0.06412 0.06482 1.64084 A16 2.11662 0.00088 0.00000 -0.00154 -0.00240 2.11422 A17 1.63800 0.00607 0.00000 0.03799 0.03890 1.67690 A18 1.67734 -0.00830 0.00000 -0.01622 -0.01654 1.66080 A19 2.06804 0.00213 0.00000 -0.00924 -0.01004 2.05800 A20 2.08601 -0.00045 0.00000 0.01646 0.01681 2.10281 A21 2.11792 -0.00135 0.00000 -0.00899 -0.00863 2.10928 A22 2.15788 0.00000 0.00000 0.00098 0.00098 2.15886 A23 2.15312 0.00000 0.00000 -0.00129 -0.00129 2.15183 A24 1.97215 0.00000 0.00000 0.00031 0.00031 1.97246 A25 2.15571 0.00000 0.00000 -0.00201 -0.00201 2.15370 A26 2.15416 0.00000 0.00000 0.00166 0.00166 2.15583 A27 1.97330 0.00000 0.00000 0.00036 0.00036 1.97366 A28 2.30163 -0.00002 0.00000 -0.02482 -0.02482 2.27681 A29 2.07568 0.02294 0.00000 0.03083 0.03083 2.10651 D1 0.45481 -0.00177 0.00000 0.05796 0.05788 0.51269 D2 -3.04740 -0.00076 0.00000 0.00209 0.00216 -3.04523 D3 -2.82401 -0.00002 0.00000 0.06114 0.06107 -2.76294 D4 -0.04303 0.00099 0.00000 0.00527 0.00535 -0.03768 D5 0.00337 0.00112 0.00000 0.02464 0.02479 0.02816 D6 2.98675 0.00327 0.00000 0.01137 0.01135 2.99810 D7 -3.00395 -0.00059 0.00000 0.02307 0.02319 -2.98076 D8 -0.02057 0.00156 0.00000 0.00980 0.00975 -0.01082 D9 -0.44933 0.00198 0.00000 -0.05936 -0.05929 -0.50862 D10 2.66843 0.00046 0.00000 -0.05353 -0.05357 2.61486 D11 3.03702 0.00097 0.00000 -0.00474 -0.00464 3.03238 D12 -0.12841 -0.00055 0.00000 0.00108 0.00108 -0.12733 D13 0.01913 -0.00165 0.00000 -0.01414 -0.01434 0.00480 D14 -3.13458 -0.00331 0.00000 -0.01043 -0.01066 3.13795 D15 -3.09801 -0.00009 0.00000 -0.02022 -0.02028 -3.11829 D16 0.03146 -0.00174 0.00000 -0.01651 -0.01660 0.01487 D17 -3.12138 0.00082 0.00000 -0.00851 -0.00845 -3.12984 D18 0.02953 0.00081 0.00000 -0.00766 -0.00760 0.02192 D19 -0.00556 -0.00081 0.00000 -0.00228 -0.00234 -0.00790 D20 -3.13784 -0.00082 0.00000 -0.00143 -0.00149 -3.13933 D21 0.42626 0.00034 0.00000 0.09325 0.09264 0.51890 D22 -2.91888 -0.00276 0.00000 -0.00313 -0.00343 -2.92231 D23 -1.22585 -0.00949 0.00000 0.01208 0.01252 -1.21333 D24 -2.70362 0.00194 0.00000 0.08963 0.08905 -2.61457 D25 0.23442 -0.00116 0.00000 -0.00676 -0.00701 0.22741 D26 1.92746 -0.00788 0.00000 0.00845 0.00893 1.93639 D27 -0.00459 0.00086 0.00000 -0.00319 -0.00318 -0.00777 D28 3.13286 0.00087 0.00000 -0.00077 -0.00076 3.13210 D29 3.12430 -0.00086 0.00000 0.00065 0.00064 3.12494 D30 -0.02144 -0.00086 0.00000 0.00307 0.00306 -0.01838 D31 -0.45175 -0.00024 0.00000 -0.10049 -0.09993 -0.55168 D32 2.85107 -0.00253 0.00000 -0.08937 -0.08884 2.76223 D33 2.90229 0.00294 0.00000 -0.00089 -0.00112 2.90117 D34 -0.07807 0.00065 0.00000 0.01023 0.00997 -0.06810 D35 1.16515 0.00880 0.00000 -0.00528 -0.00554 1.15961 D36 -1.81521 0.00651 0.00000 0.00584 0.00555 -1.80966 D37 1.00684 -0.00205 0.00000 -0.05536 -0.05438 0.95246 D38 -1.10200 0.00034 0.00000 -0.03751 -0.03848 -1.14048 D39 3.05125 -0.00036 0.00000 -0.03996 -0.03996 3.01128 D40 -1.91044 -0.00002 0.00000 0.09394 0.09394 -1.81650 Item Value Threshold Converged? Maximum Force 0.022942 0.000450 NO RMS Force 0.003712 0.000300 NO Maximum Displacement 0.163408 0.001800 NO RMS Displacement 0.044653 0.001200 NO Predicted change in Energy= 1.105488D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.151984 -1.310386 1.567062 2 6 0 0.308576 0.063109 1.437620 3 6 0 -0.710466 0.839145 0.696162 4 6 0 -1.413290 0.090577 -0.379341 5 6 0 -0.991214 -1.327006 -0.544067 6 6 0 -0.528081 -2.030969 0.565766 7 1 0 0.655589 -1.851295 2.368853 8 1 0 0.908845 0.620207 2.157599 9 6 0 -0.978881 2.116584 1.003937 10 6 0 -2.369363 0.614304 -1.158624 11 1 0 -1.321646 -1.847125 -1.444392 12 1 0 -0.544375 -3.115261 0.583153 13 16 0 1.615092 0.014776 -0.473102 14 8 0 0.718098 -0.878145 -1.224463 15 8 0 1.945829 1.386668 -0.684651 16 1 0 -2.720146 1.633408 -1.067182 17 1 0 -2.867905 0.063440 -1.943354 18 1 0 -1.721220 2.712125 0.494326 19 1 0 -0.465571 2.658776 1.784258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388439 0.000000 3 C 2.474423 1.480013 0.000000 4 C 2.863785 2.503382 1.486950 0.000000 5 C 2.400843 2.747536 2.511811 1.488229 0.000000 6 C 1.408661 2.417703 2.878858 2.485514 1.393480 7 H 1.090444 2.156978 3.449995 3.950151 3.387025 8 H 2.156098 1.090437 2.192237 3.479782 3.834170 9 C 3.652408 2.462192 1.341127 2.491359 3.775550 10 C 4.182223 3.770365 2.498544 1.340018 2.458792 11 H 3.395369 3.822644 3.488776 2.213012 1.091006 12 H 2.170384 3.399951 3.959506 3.458151 2.160590 13 S 2.838839 2.315206 2.730381 3.030781 2.932276 14 O 2.880960 2.853130 2.945960 2.489070 1.893717 15 O 3.944895 2.989389 3.043408 3.613412 4.001251 16 H 4.884085 4.232378 2.789094 2.135725 3.467982 17 H 4.830129 4.639074 3.496184 2.136066 2.722739 18 H 4.565113 3.468020 2.137853 2.780401 4.233881 19 H 4.022784 2.730742 2.134241 3.489265 4.645842 6 7 8 9 10 6 C 0.000000 7 H 2.164366 0.000000 8 H 3.409901 2.493409 0.000000 9 C 4.194927 4.503171 2.670878 0.000000 10 C 3.655312 5.260476 4.663048 2.977743 0.000000 11 H 2.168935 4.295383 4.902771 4.671487 2.690354 12 H 1.084553 2.495245 4.306327 5.266693 4.502668 13 S 3.139667 3.532644 2.790326 3.650745 4.087206 14 O 2.467162 3.723284 3.704023 4.100476 3.429892 15 O 4.400457 4.633898 3.121088 3.455147 4.409318 16 H 4.571577 5.945172 4.959371 2.748635 1.081657 17 H 4.019577 5.888662 5.602824 4.058366 1.080646 18 H 4.891383 5.476119 3.749646 1.079555 2.748306 19 H 4.845858 4.683961 2.486798 1.079982 4.057690 11 12 13 14 15 11 H 0.000000 12 H 2.514609 0.000000 13 S 3.610333 3.946657 0.000000 14 O 2.268887 3.141019 1.471885 0.000000 15 O 4.659509 5.298661 1.426965 2.632128 0.000000 16 H 3.769907 5.477904 4.665531 4.260769 4.688127 17 H 2.508014 4.678265 4.718184 3.776613 5.148524 18 H 4.970418 5.945695 4.398021 4.668463 4.073582 19 H 5.608938 5.898166 4.051613 4.792001 3.678127 16 17 18 19 16 H 0.000000 17 H 1.803970 0.000000 18 H 2.144712 3.777923 0.000000 19 H 3.776929 5.138294 1.800951 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 -0.232545 1.278820 1.587474 2 6 0 -0.268555 -0.102592 1.452687 3 6 0 0.798264 -0.780860 0.683085 4 6 0 1.405963 0.032467 -0.403295 5 6 0 0.854971 1.407232 -0.549081 6 6 0 0.356730 2.061906 0.575616 7 1 0 -0.763683 1.768841 2.404077 8 1 0 -0.799577 -0.714449 2.182550 9 6 0 1.187051 -2.030456 0.976305 10 6 0 2.386617 -0.399985 -1.207628 11 1 0 1.116412 1.958876 -1.453311 12 1 0 0.276311 3.143206 0.599699 13 16 0 -1.618409 -0.163057 -0.427316 14 8 0 -0.822725 0.810002 -1.193143 15 8 0 -1.829879 -1.558117 -0.640196 16 1 0 2.829244 -1.383943 -1.130877 17 1 0 2.815394 0.196833 -1.999937 18 1 0 1.967611 -2.554790 0.445985 19 1 0 0.742689 -2.619941 1.764601 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2925798 1.1064040 0.9417883 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 349.8472708319 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo ts extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998979 -0.005983 -0.007934 -0.044063 Ang= -5.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.951857640626E-02 A.U. after 17 cycles NFock= 16 Conv=0.36D-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 -0.000496776 -0.002636676 -0.001005063 2 6 0.000625211 0.002108505 -0.000902817 3 6 0.000044168 -0.000058904 0.000064141 4 6 -0.000981334 0.000830496 -0.000588414 5 6 0.001735399 0.002428812 -0.002594602 6 6 0.002180789 -0.001668280 0.003344332 7 1 -0.000182636 -0.000005838 0.000057293 8 1 0.000117273 -0.000012890 -0.000124025 9 6 0.000026835 0.000014625 -0.000120166 10 6 0.000052555 -0.000040655 0.000188270 11 1 -0.000868205 -0.000429022 -0.000088034 12 1 -0.000220967 -0.000006641 0.000253073 13 16 0.000923563 0.001566845 0.003310712 14 8 -0.003001160 -0.002238496 -0.001892167 15 8 0.000016857 0.000156917 0.000103906 16 1 0.000020931 0.000004371 -0.000016076 17 1 -0.000006390 0.000001530 0.000019114 18 1 0.000028116 0.000003511 -0.000008183 19 1 -0.000014230 -0.000018213 -0.000001296 ------------------------------------------------------------------- Cartesian Forces: Max 0.003344332 RMS 0.001209033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005665121 RMS 0.001002269 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 --- -0.04674 0.00173 0.00773 0.01078 0.01229 Eigenvalues --- 0.01685 0.01810 0.01928 0.01988 0.02123 Eigenvalues --- 0.02372 0.02881 0.03901 0.04332 0.04496 Eigenvalues --- 0.04571 0.07125 0.07952 0.08529 0.08589 Eigenvalues --- 0.08773 0.10140 0.10398 0.10675 0.10785 Eigenvalues --- 0.10876 0.13816 0.14823 0.14928 0.15886 Eigenvalues --- 0.18156 0.20924 0.25996 0.26410 0.26840 Eigenvalues --- 0.26900 0.27318 0.27927 0.27990 0.28060 Eigenvalues --- 0.32478 0.36706 0.37350 0.39413 0.45677 Eigenvalues --- 0.50333 0.56677 0.62619 0.75533 0.76527 Eigenvalues --- 0.83707 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 D3 1 0.78190 0.19490 -0.19218 0.18009 -0.17536 R18 D21 D32 D10 R2 1 -0.16830 -0.16222 0.15960 0.15499 0.13582 RFO step: Lambda0=3.071240831D-04 Lambda=-2.71048169D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02627449 RMS(Int)= 0.00031963 Iteration 2 RMS(Cart)= 0.00046560 RMS(Int)= 0.00004440 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00004440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62377 0.00229 0.00000 -0.00276 -0.00277 2.62100 R2 2.66198 -0.00149 0.00000 0.00338 0.00340 2.66539 R3 2.06064 -0.00004 0.00000 -0.00005 -0.00005 2.06059 R4 2.79682 0.00015 0.00000 -0.00083 -0.00085 2.79596 R5 2.06063 -0.00002 0.00000 0.00014 0.00014 2.06077 R6 2.80993 -0.00020 0.00000 0.00001 -0.00001 2.80992 R7 2.53436 -0.00004 0.00000 0.00045 0.00045 2.53481 R8 2.81234 0.00060 0.00000 -0.00120 -0.00120 2.81115 R9 2.53227 -0.00017 0.00000 -0.00005 -0.00005 2.53222 R10 2.63329 0.00322 0.00000 -0.00223 -0.00221 2.63109 R11 2.06170 0.00054 0.00000 0.00145 0.00145 2.06316 R12 3.57861 -0.00253 0.00000 0.05662 0.05662 3.63522 R13 2.04951 0.00001 0.00000 -0.00023 -0.00023 2.04928 R14 2.04006 -0.00001 0.00000 0.00013 0.00013 2.04020 R15 2.04087 -0.00002 0.00000 0.00016 0.00016 2.04103 R16 2.04404 0.00000 0.00000 -0.00025 -0.00025 2.04379 R17 2.04212 -0.00001 0.00000 -0.00008 -0.00008 2.04205 R18 2.78146 0.00336 0.00000 -0.00201 -0.00201 2.77945 R19 2.69657 0.00014 0.00000 -0.00135 -0.00135 2.69523 A1 2.08772 0.00003 0.00000 0.00194 0.00184 2.08957 A2 2.10269 0.00002 0.00000 0.00042 0.00046 2.10316 A3 2.08503 -0.00007 0.00000 -0.00169 -0.00165 2.08338 A4 2.08031 0.00046 0.00000 0.00871 0.00847 2.08878 A5 2.10125 -0.00024 0.00000 0.00110 0.00103 2.10228 A6 2.02854 -0.00021 0.00000 0.00035 0.00028 2.02882 A7 2.00847 0.00009 0.00000 0.00310 0.00294 2.01141 A8 2.12032 0.00003 0.00000 -0.00171 -0.00163 2.11869 A9 2.15425 -0.00012 0.00000 -0.00135 -0.00127 2.15297 A10 2.01035 -0.00051 0.00000 0.00012 -0.00001 2.01034 A11 2.16652 0.00017 0.00000 -0.00044 -0.00039 2.16613 A12 2.10629 0.00034 0.00000 0.00029 0.00035 2.10663 A13 2.07980 0.00085 0.00000 0.00676 0.00668 2.08648 A14 2.04828 -0.00060 0.00000 -0.00280 -0.00276 2.04552 A15 1.64084 -0.00061 0.00000 -0.01196 -0.01193 1.62891 A16 2.11422 -0.00019 0.00000 -0.00276 -0.00273 2.11149 A17 1.67690 -0.00139 0.00000 -0.00105 -0.00102 1.67588 A18 1.66080 0.00179 0.00000 0.00884 0.00883 1.66962 A19 2.05800 -0.00094 0.00000 0.00085 0.00076 2.05876 A20 2.10281 0.00026 0.00000 -0.00155 -0.00154 2.10127 A21 2.10928 0.00065 0.00000 0.00258 0.00260 2.11188 A22 2.15886 0.00001 0.00000 -0.00005 -0.00005 2.15880 A23 2.15183 -0.00001 0.00000 0.00013 0.00013 2.15196 A24 1.97246 0.00000 0.00000 -0.00008 -0.00008 1.97238 A25 2.15370 0.00000 0.00000 0.00038 0.00038 2.15408 A26 2.15583 0.00000 0.00000 -0.00024 -0.00024 2.15558 A27 1.97366 0.00000 0.00000 -0.00014 -0.00014 1.97352 A28 2.27681 0.00024 0.00000 0.00511 0.00511 2.28192 A29 2.10651 -0.00567 0.00000 -0.01129 -0.01129 2.09523 D1 0.51269 0.00015 0.00000 -0.02287 -0.02291 0.48978 D2 -3.04523 0.00013 0.00000 0.00477 0.00478 -3.04045 D3 -2.76294 0.00005 0.00000 -0.01721 -0.01725 -2.78019 D4 -0.03768 0.00003 0.00000 0.01044 0.01044 -0.02724 D5 0.02816 -0.00016 0.00000 -0.00781 -0.00783 0.02033 D6 2.99810 -0.00028 0.00000 0.00466 0.00463 3.00273 D7 -2.98076 -0.00006 0.00000 -0.01357 -0.01358 -2.99434 D8 -0.01082 -0.00019 0.00000 -0.00110 -0.00112 -0.01195 D9 -0.50862 -0.00029 0.00000 0.03861 0.03865 -0.46997 D10 2.61486 0.00000 0.00000 0.04100 0.04103 2.65589 D11 3.03238 -0.00026 0.00000 0.01202 0.01201 3.04439 D12 -0.12733 0.00003 0.00000 0.01441 0.01440 -0.11293 D13 0.00480 0.00023 0.00000 -0.02434 -0.02433 -0.01953 D14 3.13795 0.00051 0.00000 -0.02944 -0.02943 3.10851 D15 -3.11829 -0.00007 0.00000 -0.02678 -0.02676 3.13814 D16 0.01487 0.00020 0.00000 -0.03187 -0.03187 -0.01701 D17 -3.12984 -0.00018 0.00000 -0.00242 -0.00242 -3.13225 D18 0.02192 -0.00018 0.00000 -0.00205 -0.00204 0.01988 D19 -0.00790 0.00014 0.00000 0.00022 0.00021 -0.00769 D20 -3.13933 0.00015 0.00000 0.00059 0.00058 -3.13874 D21 0.51890 0.00001 0.00000 -0.00369 -0.00372 0.51518 D22 -2.92231 0.00020 0.00000 0.00006 0.00004 -2.92227 D23 -1.21333 0.00183 0.00000 0.00333 0.00334 -1.20998 D24 -2.61457 -0.00026 0.00000 0.00122 0.00120 -2.61337 D25 0.22741 -0.00006 0.00000 0.00497 0.00496 0.23237 D26 1.93639 0.00156 0.00000 0.00824 0.00827 1.94466 D27 -0.00777 -0.00012 0.00000 0.00155 0.00155 -0.00622 D28 3.13210 -0.00013 0.00000 0.00120 0.00121 3.13331 D29 3.12494 0.00017 0.00000 -0.00382 -0.00383 3.12111 D30 -0.01838 0.00016 0.00000 -0.00416 -0.00417 -0.02255 D31 -0.55168 0.00002 0.00000 0.02124 0.02125 -0.53044 D32 2.76223 0.00018 0.00000 0.00915 0.00914 2.77136 D33 2.90117 -0.00012 0.00000 0.01726 0.01726 2.91843 D34 -0.06810 0.00004 0.00000 0.00517 0.00515 -0.06295 D35 1.15961 -0.00133 0.00000 0.00801 0.00801 1.16762 D36 -1.80966 -0.00117 0.00000 -0.00408 -0.00410 -1.81376 D37 0.95246 0.00092 0.00000 0.04086 0.04085 0.99332 D38 -1.14048 0.00035 0.00000 0.03609 0.03612 -1.10436 D39 3.01128 0.00045 0.00000 0.03748 0.03746 3.04874 D40 -1.81650 0.00019 0.00000 -0.04056 -0.04056 -1.85706 Item Value Threshold Converged? Maximum Force 0.005665 0.000450 NO RMS Force 0.001002 0.000300 NO Maximum Displacement 0.106954 0.001800 NO RMS Displacement 0.026204 0.001200 NO Predicted change in Energy= 1.737185D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152127 -1.314421 1.563478 2 6 0 0.291843 0.060691 1.448388 3 6 0 -0.713892 0.838433 0.691608 4 6 0 -1.423594 0.086988 -0.377343 5 6 0 -0.998627 -1.328746 -0.544804 6 6 0 -0.518635 -2.036099 0.554190 7 1 0 0.657185 -1.857043 2.363159 8 1 0 0.888079 0.618095 2.171591 9 6 0 -0.964326 2.124291 0.979894 10 6 0 -2.391853 0.605976 -1.144618 11 1 0 -1.336819 -1.848337 -1.443483 12 1 0 -0.523387 -3.120456 0.565962 13 16 0 1.624999 0.015252 -0.457787 14 8 0 0.727399 -0.845420 -1.243204 15 8 0 1.986579 1.384363 -0.628054 16 1 0 -2.747546 1.622785 -1.048277 17 1 0 -2.896199 0.052925 -1.924025 18 1 0 -1.695027 2.723709 0.458006 19 1 0 -0.446448 2.669949 1.754878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386975 0.000000 3 C 2.478896 1.479561 0.000000 4 C 2.865943 2.505336 1.486945 0.000000 5 C 2.401935 2.751120 2.511266 1.487596 0.000000 6 C 1.410461 2.419296 2.884431 2.488815 1.392311 7 H 1.090418 2.155919 3.455362 3.952120 3.387781 8 H 2.155469 1.090513 2.192078 3.481806 3.837792 9 C 3.662209 2.460872 1.341364 2.490708 3.774831 10 C 4.182528 3.771371 2.498263 1.339994 2.458456 11 H 3.397623 3.828818 3.487891 2.211259 1.091775 12 H 2.170972 3.400438 3.965461 3.462354 2.160990 13 S 2.832472 2.326558 2.732974 3.050498 2.949121 14 O 2.903164 2.873223 2.942139 2.499174 1.923677 15 O 3.930834 2.989288 3.054847 3.657228 4.034767 16 H 4.884317 4.232182 2.788935 2.135808 3.467527 17 H 4.829555 4.640780 3.495858 2.135872 2.722507 18 H 4.576084 3.467012 2.138098 2.779170 4.232375 19 H 4.033625 2.728962 2.134600 3.488964 4.645751 6 7 8 9 10 6 C 0.000000 7 H 2.164944 0.000000 8 H 3.411682 2.493255 0.000000 9 C 4.205794 4.515943 2.668365 0.000000 10 C 3.657247 5.259999 4.664262 2.976015 0.000000 11 H 2.166882 4.297284 4.909401 4.668328 2.688135 12 H 1.084432 2.493969 4.306628 5.279502 4.505946 13 S 3.134853 3.521348 2.796445 3.635874 4.117741 14 O 2.490169 3.746220 3.718672 4.077166 3.441802 15 O 4.401517 4.606664 3.103527 3.441051 4.476985 16 H 4.574208 5.944686 4.959307 2.746791 1.081527 17 H 4.019749 5.886804 5.604841 4.056530 1.080604 18 H 4.903970 5.490519 3.747322 1.079627 2.745682 19 H 4.857339 4.699113 2.482884 1.080065 4.056065 11 12 13 14 15 11 H 0.000000 12 H 2.513529 0.000000 13 S 3.635509 3.936532 0.000000 14 O 2.303683 3.164386 1.470823 0.000000 15 O 4.707467 5.293297 1.426252 2.633605 0.000000 16 H 3.767629 5.481879 4.695955 4.266765 4.758716 17 H 2.505471 4.679810 4.753157 3.794866 5.224346 18 H 4.964633 5.961432 4.381437 4.636912 4.065415 19 H 5.606887 5.911703 4.029168 4.766994 3.640153 16 17 18 19 16 H 0.000000 17 H 1.803744 0.000000 18 H 2.142130 3.774914 0.000000 19 H 3.774822 5.136576 1.801032 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 -0.209720 1.277205 1.588034 2 6 0 -0.273375 -0.101773 1.453611 3 6 0 0.767934 -0.811049 0.677915 4 6 0 1.425709 -0.005766 -0.385033 5 6 0 0.920978 1.386232 -0.528314 6 6 0 0.411332 2.049732 0.584591 7 1 0 -0.737665 1.779153 2.399411 8 1 0 -0.831557 -0.702014 2.172890 9 6 0 1.092156 -2.084893 0.945231 10 6 0 2.415064 -0.458667 -1.167107 11 1 0 1.222189 1.936809 -1.421684 12 1 0 0.355621 3.132375 0.612403 13 16 0 -1.622694 -0.103583 -0.441701 14 8 0 -0.781078 0.817179 -1.220932 15 8 0 -1.908651 -1.488190 -0.629551 16 1 0 2.827767 -1.455261 -1.088504 17 1 0 2.881282 0.132895 -1.941962 18 1 0 1.850851 -2.634914 0.409085 19 1 0 0.611978 -2.669768 1.715873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2989563 1.0985103 0.9337951 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 349.4734247378 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo ts extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999838 -0.002639 0.005010 0.017091 Ang= -2.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.954000960337E-02 A.U. after 16 cycles NFock= 15 Conv=0.24D-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 0.000046497 0.000378577 0.000187772 2 6 -0.000298509 -0.000343371 0.000364168 3 6 0.000154182 -0.000158628 -0.000000732 4 6 0.000153423 0.000010698 -0.000049159 5 6 -0.000624143 -0.000151796 0.000408684 6 6 -0.000096522 0.000151284 -0.000434232 7 1 0.000054616 -0.000022470 -0.000033262 8 1 -0.000004596 0.000005607 0.000000884 9 6 0.000003840 0.000009963 0.000001509 10 6 -0.000003071 0.000012442 -0.000024602 11 1 0.000186176 0.000073796 -0.000015621 12 1 0.000052273 -0.000002199 -0.000053876 13 16 -0.000161171 0.000237662 -0.000501031 14 8 0.000470504 -0.000138844 0.000208808 15 8 0.000068197 -0.000056117 -0.000061037 16 1 -0.000002158 -0.000004002 0.000002484 17 1 0.000000686 0.000000430 -0.000002291 18 1 -0.000005250 -0.000005751 0.000005776 19 1 0.000005026 0.000002719 -0.000004242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624143 RMS 0.000190876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001115526 RMS 0.000198162 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 --- -0.05090 0.00200 0.00963 0.01092 0.01263 Eigenvalues --- 0.01692 0.01822 0.01930 0.01985 0.02120 Eigenvalues --- 0.02397 0.02885 0.03909 0.04350 0.04506 Eigenvalues --- 0.04572 0.07133 0.07957 0.08529 0.08589 Eigenvalues --- 0.08773 0.10151 0.10403 0.10675 0.10787 Eigenvalues --- 0.10879 0.13825 0.14822 0.14935 0.15887 Eigenvalues --- 0.18156 0.20990 0.25998 0.26410 0.26840 Eigenvalues --- 0.26900 0.27318 0.27927 0.27995 0.28061 Eigenvalues --- 0.32659 0.36730 0.37357 0.39426 0.45679 Eigenvalues --- 0.50335 0.56688 0.62668 0.75533 0.76529 Eigenvalues --- 0.83746 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 D10 1 0.76929 0.21472 -0.19831 0.18078 0.17912 D3 R18 D32 D21 R2 1 -0.17886 -0.16879 0.15377 -0.14925 0.13622 RFO step: Lambda0=1.024752060D-05 Lambda=-2.01478742D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00585737 RMS(Int)= 0.00003609 Iteration 2 RMS(Cart)= 0.00007706 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62100 -0.00041 0.00000 0.00067 0.00067 2.62168 R2 2.66539 0.00016 0.00000 -0.00097 -0.00097 2.66442 R3 2.06059 0.00001 0.00000 0.00000 0.00000 2.06059 R4 2.79596 -0.00002 0.00000 -0.00023 -0.00023 2.79574 R5 2.06077 0.00000 0.00000 -0.00013 -0.00013 2.06064 R6 2.80992 0.00013 0.00000 0.00002 0.00002 2.80994 R7 2.53481 0.00001 0.00000 0.00005 0.00005 2.53486 R8 2.81115 -0.00009 0.00000 0.00017 0.00017 2.81132 R9 2.53222 0.00002 0.00000 -0.00004 -0.00004 2.53218 R10 2.63109 -0.00025 0.00000 0.00115 0.00115 2.63224 R11 2.06316 -0.00008 0.00000 -0.00010 -0.00010 2.06306 R12 3.63522 0.00048 0.00000 -0.01148 -0.01148 3.62374 R13 2.04928 0.00000 0.00000 -0.00002 -0.00002 2.04926 R14 2.04020 0.00000 0.00000 -0.00004 -0.00004 2.04016 R15 2.04103 0.00000 0.00000 -0.00004 -0.00004 2.04099 R16 2.04379 0.00000 0.00000 0.00006 0.00006 2.04385 R17 2.04205 0.00000 0.00000 0.00003 0.00003 2.04208 R18 2.77945 -0.00025 0.00000 0.00136 0.00136 2.78081 R19 2.69523 -0.00003 0.00000 0.00008 0.00008 2.69530 A1 2.08957 -0.00008 0.00000 -0.00012 -0.00012 2.08945 A2 2.10316 0.00005 0.00000 -0.00017 -0.00017 2.10299 A3 2.08338 0.00003 0.00000 0.00020 0.00020 2.08358 A4 2.08878 -0.00003 0.00000 -0.00032 -0.00032 2.08846 A5 2.10228 0.00003 0.00000 -0.00040 -0.00040 2.10188 A6 2.02882 0.00003 0.00000 0.00012 0.00012 2.02894 A7 2.01141 0.00014 0.00000 -0.00003 -0.00004 2.01138 A8 2.11869 -0.00007 0.00000 0.00030 0.00030 2.11898 A9 2.15297 -0.00007 0.00000 -0.00025 -0.00024 2.15273 A10 2.01034 -0.00008 0.00000 -0.00024 -0.00024 2.01010 A11 2.16613 0.00004 0.00000 0.00019 0.00019 2.16632 A12 2.10663 0.00004 0.00000 0.00004 0.00004 2.10668 A13 2.08648 -0.00012 0.00000 -0.00034 -0.00033 2.08614 A14 2.04552 0.00020 0.00000 0.00026 0.00026 2.04579 A15 1.62891 0.00006 0.00000 0.00513 0.00513 1.63403 A16 2.11149 -0.00008 0.00000 -0.00010 -0.00010 2.11139 A17 1.67588 0.00033 0.00000 -0.00339 -0.00339 1.67249 A18 1.66962 -0.00041 0.00000 -0.00100 -0.00100 1.66863 A19 2.05876 0.00025 0.00000 -0.00017 -0.00017 2.05859 A20 2.10127 -0.00008 0.00000 0.00058 0.00058 2.10185 A21 2.11188 -0.00015 0.00000 -0.00060 -0.00060 2.11128 A22 2.15880 0.00000 0.00000 0.00003 0.00003 2.15883 A23 2.15196 0.00000 0.00000 -0.00002 -0.00002 2.15194 A24 1.97238 0.00000 0.00000 -0.00001 -0.00001 1.97237 A25 2.15408 0.00000 0.00000 -0.00007 -0.00007 2.15401 A26 2.15558 0.00000 0.00000 0.00004 0.00004 2.15563 A27 1.97352 0.00000 0.00000 0.00003 0.00003 1.97354 A28 2.28192 -0.00002 0.00000 -0.00058 -0.00058 2.28134 A29 2.09523 0.00112 0.00000 0.00038 0.00038 2.09561 D1 0.48978 -0.00010 0.00000 0.00115 0.00115 0.49093 D2 -3.04045 -0.00001 0.00000 -0.00059 -0.00059 -3.04104 D3 -2.78019 -0.00010 0.00000 0.00040 0.00040 -2.77979 D4 -0.02724 -0.00001 0.00000 -0.00134 -0.00134 -0.02858 D5 0.02033 -0.00002 0.00000 0.00080 0.00080 0.02113 D6 3.00273 0.00004 0.00000 -0.00056 -0.00056 3.00217 D7 -2.99434 -0.00002 0.00000 0.00157 0.00157 -2.99277 D8 -0.01195 0.00004 0.00000 0.00021 0.00021 -0.01173 D9 -0.46997 0.00013 0.00000 -0.00230 -0.00230 -0.47228 D10 2.65589 0.00004 0.00000 -0.00114 -0.00114 2.65475 D11 3.04439 0.00004 0.00000 -0.00052 -0.00052 3.04387 D12 -0.11293 -0.00004 0.00000 0.00064 0.00064 -0.11229 D13 -0.01953 -0.00009 0.00000 0.00146 0.00146 -0.01807 D14 3.10851 -0.00018 0.00000 0.00124 0.00124 3.10976 D15 3.13814 -0.00001 0.00000 0.00027 0.00027 3.13840 D16 -0.01701 -0.00009 0.00000 0.00005 0.00005 -0.01696 D17 -3.13225 0.00005 0.00000 -0.00081 -0.00081 -3.13307 D18 0.01988 0.00005 0.00000 -0.00097 -0.00097 0.01891 D19 -0.00769 -0.00004 0.00000 0.00045 0.00045 -0.00724 D20 -3.13874 -0.00004 0.00000 0.00029 0.00029 -3.13845 D21 0.51518 -0.00008 0.00000 0.00031 0.00031 0.51549 D22 -2.92227 -0.00007 0.00000 -0.00031 -0.00031 -2.92258 D23 -1.20998 -0.00048 0.00000 0.00130 0.00130 -1.20868 D24 -2.61337 0.00000 0.00000 0.00052 0.00052 -2.61285 D25 0.23237 0.00000 0.00000 -0.00010 -0.00011 0.23226 D26 1.94466 -0.00040 0.00000 0.00151 0.00151 1.94617 D27 -0.00622 0.00004 0.00000 0.00024 0.00024 -0.00598 D28 3.13331 0.00004 0.00000 0.00025 0.00025 3.13356 D29 3.12111 -0.00005 0.00000 0.00001 0.00001 3.12112 D30 -0.02255 -0.00005 0.00000 0.00002 0.00002 -0.02252 D31 -0.53044 0.00007 0.00000 -0.00155 -0.00155 -0.53199 D32 2.77136 0.00000 0.00000 -0.00030 -0.00030 2.77107 D33 2.91843 0.00002 0.00000 -0.00097 -0.00097 2.91747 D34 -0.06295 -0.00005 0.00000 0.00029 0.00029 -0.06266 D35 1.16762 0.00031 0.00000 0.00237 0.00237 1.16999 D36 -1.81376 0.00024 0.00000 0.00362 0.00362 -1.81014 D37 0.99332 -0.00044 0.00000 -0.01795 -0.01795 0.97537 D38 -1.10436 -0.00037 0.00000 -0.01797 -0.01796 -1.12232 D39 3.04874 -0.00028 0.00000 -0.01706 -0.01707 3.03168 D40 -1.85706 -0.00021 0.00000 0.01094 0.01094 -1.84612 Item Value Threshold Converged? Maximum Force 0.001116 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.030681 0.001800 NO RMS Displacement 0.005876 0.001200 NO Predicted change in Energy=-4.960045D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.151257 -1.315503 1.564851 2 6 0 0.292237 0.059847 1.449839 3 6 0 -0.713101 0.838116 0.693310 4 6 0 -1.421344 0.087840 -0.377444 5 6 0 -0.996523 -1.328021 -0.545018 6 6 0 -0.518927 -2.036248 0.555229 7 1 0 0.655758 -1.858458 2.364659 8 1 0 0.887850 0.616442 2.174073 9 6 0 -0.963839 2.123824 0.982127 10 6 0 -2.388204 0.607590 -1.145927 11 1 0 -1.333380 -1.847259 -1.444337 12 1 0 -0.524540 -3.120603 0.566091 13 16 0 1.620122 0.019636 -0.459149 14 8 0 0.728651 -0.855888 -1.236436 15 8 0 1.971903 1.389411 -0.644289 16 1 0 -2.743663 1.624507 -1.049507 17 1 0 -2.891559 0.055180 -1.926454 18 1 0 -1.693858 2.723625 0.459763 19 1 0 -0.446983 2.668894 1.758178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387332 0.000000 3 C 2.478865 1.479440 0.000000 4 C 2.866174 2.505215 1.486955 0.000000 5 C 2.401895 2.750733 2.511161 1.487688 0.000000 6 C 1.409949 2.419076 2.884223 2.489173 1.392920 7 H 1.090420 2.156140 3.455242 3.952411 3.387863 8 H 2.155489 1.090444 2.191995 3.481671 3.837349 9 C 3.662237 2.460993 1.341391 2.490577 3.774715 10 C 4.182758 3.771311 2.498381 1.339972 2.458548 11 H 3.397370 3.828308 3.487911 2.211472 1.091722 12 H 2.170855 3.400500 3.965249 3.462459 2.161176 13 S 2.834913 2.325753 2.728003 3.043327 2.944551 14 O 2.896867 2.871428 2.944863 2.500193 1.917601 15 O 3.938478 2.995729 3.049974 3.644093 4.025648 16 H 4.884577 4.232208 2.789087 2.135777 3.467626 17 H 4.829773 4.640682 3.495973 2.135891 2.722640 18 H 4.576049 3.467065 2.138124 2.778947 4.232221 19 H 4.033694 2.729221 2.134598 3.488854 4.645646 6 7 8 9 10 6 C 0.000000 7 H 2.164609 0.000000 8 H 3.411223 2.493054 0.000000 9 C 4.205519 4.515868 2.668649 0.000000 10 C 3.657596 5.260353 4.664226 2.975969 0.000000 11 H 2.167329 4.297121 4.908827 4.668382 2.688491 12 H 1.084424 2.494186 4.306502 5.279213 4.505960 13 S 3.135466 3.525780 2.797545 3.630666 4.109018 14 O 2.481887 3.738763 3.718154 4.082306 3.444524 15 O 4.402070 4.618946 3.117021 3.435575 4.457961 16 H 4.574468 5.945052 4.959390 2.746748 1.081559 17 H 4.020224 5.887199 5.604754 4.056505 1.080622 18 H 4.903669 5.490429 3.747572 1.079608 2.745535 19 H 4.857018 4.699019 2.483406 1.080045 4.056000 11 12 13 14 15 11 H 0.000000 12 H 2.513453 0.000000 13 S 3.630299 3.938502 0.000000 14 O 2.297393 3.154129 1.471543 0.000000 15 O 4.694785 5.295043 1.426293 2.633948 0.000000 16 H 3.768017 5.481855 4.686871 4.271331 4.738780 17 H 2.505919 4.679867 4.744419 3.796325 5.203592 18 H 4.964728 5.961008 4.374748 4.643119 4.054240 19 H 5.606910 5.911461 4.025919 4.772202 3.641419 16 17 18 19 16 H 0.000000 17 H 1.803801 0.000000 18 H 2.141972 3.774800 0.000000 19 H 3.774729 5.136532 1.800993 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 -0.211960 1.285268 1.584431 2 6 0 -0.270915 -0.094934 1.456925 3 6 0 0.771207 -0.803756 0.682137 4 6 0 1.421074 -0.001875 -0.388235 5 6 0 0.909748 1.387235 -0.537001 6 6 0 0.402374 2.054790 0.575280 7 1 0 -0.739508 1.789091 2.394906 8 1 0 -0.823859 -0.693389 2.181612 9 6 0 1.102253 -2.074638 0.955261 10 6 0 2.409054 -0.454876 -1.171952 11 1 0 1.204758 1.934423 -1.434448 12 1 0 0.342640 3.137348 0.597096 13 16 0 -1.619675 -0.116937 -0.437670 14 8 0 -0.791264 0.818244 -1.215235 15 8 0 -1.890140 -1.503655 -0.633052 16 1 0 2.826287 -1.449310 -1.089560 17 1 0 2.869549 0.134359 -1.952010 18 1 0 1.861370 -2.624202 0.419283 19 1 0 0.627789 -2.657321 1.731059 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962120 1.1019333 0.9358437 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 349.5560982529 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo ts extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001934 -0.000791 -0.002663 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.953620048415E-02 A.U. after 15 cycles NFock= 14 Conv=0.60D-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 -0.000004224 0.000038192 0.000031867 2 6 -0.000024601 0.000009828 -0.000046581 3 6 0.000028560 -0.000017962 0.000016408 4 6 0.000003893 0.000000834 0.000002405 5 6 0.000046615 -0.000053781 -0.000036180 6 6 -0.000054357 0.000018656 0.000054701 7 1 0.000012856 -0.000000678 -0.000006185 8 1 0.000004266 0.000001100 -0.000008063 9 6 -0.000026059 -0.000006975 0.000025676 10 6 0.000016699 0.000003075 -0.000019579 11 1 0.000016006 0.000004974 -0.000001915 12 1 0.000002906 -0.000002887 -0.000006409 13 16 0.000136122 -0.000060524 -0.000034518 14 8 -0.000116747 0.000062528 -0.000004657 15 8 -0.000040952 0.000004737 0.000032562 16 1 0.000000026 0.000000660 0.000000966 17 1 -0.000000722 -0.000000342 -0.000000508 18 1 0.000000690 -0.000001098 0.000001608 19 1 -0.000000976 -0.000000334 -0.000001597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136122 RMS 0.000033993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106746 RMS 0.000025875 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04997 0.00194 0.01067 0.01147 0.01261 Eigenvalues --- 0.01693 0.01819 0.01931 0.01993 0.02111 Eigenvalues --- 0.02393 0.02887 0.03937 0.04410 0.04558 Eigenvalues --- 0.04704 0.07141 0.07993 0.08529 0.08592 Eigenvalues --- 0.08793 0.10156 0.10403 0.10675 0.10787 Eigenvalues --- 0.10879 0.13825 0.14822 0.14936 0.15886 Eigenvalues --- 0.18154 0.21044 0.25998 0.26412 0.26840 Eigenvalues --- 0.26900 0.27319 0.27927 0.27996 0.28061 Eigenvalues --- 0.32663 0.36744 0.37363 0.39426 0.45686 Eigenvalues --- 0.50333 0.56687 0.62672 0.75533 0.76529 Eigenvalues --- 0.83729 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D10 D31 1 0.76921 0.21771 -0.19796 0.18283 0.17991 D3 R18 D32 D21 R2 1 -0.17709 -0.16729 0.15063 -0.14510 0.13446 RFO step: Lambda0=1.713728755D-08 Lambda=-1.66503254D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00411033 RMS(Int)= 0.00000380 Iteration 2 RMS(Cart)= 0.00000659 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62168 -0.00001 0.00000 -0.00019 -0.00019 2.62149 R2 2.66442 0.00003 0.00000 0.00020 0.00020 2.66462 R3 2.06059 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.79574 -0.00005 0.00000 -0.00007 -0.00007 2.79567 R5 2.06064 0.00000 0.00000 0.00001 0.00001 2.06065 R6 2.80994 -0.00001 0.00000 0.00005 0.00005 2.80999 R7 2.53486 0.00000 0.00000 -0.00003 -0.00003 2.53483 R8 2.81132 0.00000 0.00000 -0.00002 -0.00002 2.81131 R9 2.53218 0.00000 0.00000 0.00002 0.00002 2.53220 R10 2.63224 0.00002 0.00000 -0.00020 -0.00020 2.63204 R11 2.06306 -0.00001 0.00000 0.00000 0.00000 2.06306 R12 3.62374 -0.00002 0.00000 0.00199 0.00199 3.62574 R13 2.04926 0.00000 0.00000 0.00003 0.00003 2.04930 R14 2.04016 0.00000 0.00000 -0.00001 -0.00001 2.04015 R15 2.04099 0.00000 0.00000 -0.00002 -0.00002 2.04097 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 2.78081 0.00002 0.00000 -0.00016 -0.00016 2.78065 R19 2.69530 -0.00001 0.00000 0.00006 0.00006 2.69536 A1 2.08945 0.00001 0.00000 -0.00011 -0.00011 2.08934 A2 2.10299 0.00000 0.00000 0.00014 0.00014 2.10313 A3 2.08358 0.00000 0.00000 -0.00005 -0.00005 2.08353 A4 2.08846 0.00000 0.00000 -0.00044 -0.00045 2.08801 A5 2.10188 0.00000 0.00000 0.00026 0.00026 2.10214 A6 2.02894 0.00000 0.00000 0.00006 0.00006 2.02900 A7 2.01138 0.00000 0.00000 0.00013 0.00012 2.01150 A8 2.11898 0.00000 0.00000 -0.00014 -0.00014 2.11884 A9 2.15273 0.00000 0.00000 0.00000 0.00000 2.15273 A10 2.01010 0.00002 0.00000 -0.00001 -0.00001 2.01009 A11 2.16632 -0.00001 0.00000 -0.00006 -0.00006 2.16627 A12 2.10668 -0.00002 0.00000 0.00008 0.00008 2.10676 A13 2.08614 -0.00003 0.00000 0.00046 0.00046 2.08661 A14 2.04579 -0.00001 0.00000 -0.00011 -0.00011 2.04568 A15 1.63403 0.00001 0.00000 -0.00203 -0.00203 1.63200 A16 2.11139 0.00004 0.00000 -0.00004 -0.00004 2.11136 A17 1.67249 0.00003 0.00000 0.00068 0.00068 1.67318 A18 1.66863 -0.00003 0.00000 0.00023 0.00023 1.66886 A19 2.05859 -0.00001 0.00000 0.00017 0.00017 2.05876 A20 2.10185 0.00001 0.00000 -0.00017 -0.00017 2.10168 A21 2.11128 0.00000 0.00000 -0.00006 -0.00006 2.11122 A22 2.15883 0.00000 0.00000 -0.00001 -0.00001 2.15882 A23 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A24 1.97237 0.00000 0.00000 0.00001 0.00001 1.97238 A25 2.15401 0.00000 0.00000 -0.00001 -0.00001 2.15400 A26 2.15563 0.00000 0.00000 -0.00002 -0.00002 2.15561 A27 1.97354 0.00000 0.00000 0.00003 0.00003 1.97357 A28 2.28134 0.00001 0.00000 -0.00028 -0.00028 2.28106 A29 2.09561 0.00011 0.00000 0.00011 0.00011 2.09572 D1 0.49093 0.00001 0.00000 0.00027 0.00027 0.49120 D2 -3.04104 0.00000 0.00000 -0.00008 -0.00008 -3.04112 D3 -2.77979 0.00001 0.00000 0.00011 0.00011 -2.77968 D4 -0.02858 0.00000 0.00000 -0.00024 -0.00024 -0.02882 D5 0.02113 0.00002 0.00000 0.00127 0.00127 0.02241 D6 3.00217 0.00001 0.00000 0.00086 0.00086 3.00303 D7 -2.99277 0.00002 0.00000 0.00141 0.00141 -2.99136 D8 -0.01173 0.00001 0.00000 0.00100 0.00100 -0.01073 D9 -0.47228 -0.00002 0.00000 -0.00383 -0.00383 -0.47611 D10 2.65475 -0.00003 0.00000 -0.00488 -0.00488 2.64987 D11 3.04387 -0.00001 0.00000 -0.00354 -0.00354 3.04032 D12 -0.11229 -0.00002 0.00000 -0.00460 -0.00460 -0.11689 D13 -0.01807 0.00001 0.00000 0.00543 0.00543 -0.01264 D14 3.10976 0.00001 0.00000 0.00643 0.00643 3.11618 D15 3.13840 0.00002 0.00000 0.00651 0.00651 -3.13827 D16 -0.01696 0.00002 0.00000 0.00750 0.00750 -0.00945 D17 -3.13307 0.00000 0.00000 0.00093 0.00093 -3.13214 D18 0.01891 0.00000 0.00000 0.00088 0.00088 0.01979 D19 -0.00724 0.00000 0.00000 -0.00021 -0.00021 -0.00746 D20 -3.13845 0.00000 0.00000 -0.00025 -0.00025 -3.13871 D21 0.51549 0.00000 0.00000 -0.00410 -0.00410 0.51139 D22 -2.92258 0.00000 0.00000 -0.00295 -0.00295 -2.92553 D23 -1.20868 -0.00003 0.00000 -0.00378 -0.00378 -1.21246 D24 -2.61285 0.00000 0.00000 -0.00505 -0.00505 -2.61790 D25 0.23226 0.00000 0.00000 -0.00391 -0.00391 0.22836 D26 1.94617 -0.00003 0.00000 -0.00473 -0.00473 1.94143 D27 -0.00598 0.00000 0.00000 -0.00004 -0.00004 -0.00602 D28 3.13356 0.00000 0.00000 -0.00015 -0.00015 3.13341 D29 3.12112 0.00000 0.00000 0.00101 0.00101 3.12213 D30 -0.02252 0.00000 0.00000 0.00089 0.00089 -0.02163 D31 -0.53199 -0.00001 0.00000 0.00055 0.00055 -0.53144 D32 2.77107 0.00000 0.00000 0.00097 0.00097 2.77204 D33 2.91747 0.00000 0.00000 -0.00064 -0.00064 2.91683 D34 -0.06266 0.00001 0.00000 -0.00021 -0.00021 -0.06287 D35 1.16999 0.00001 0.00000 -0.00133 -0.00133 1.16866 D36 -1.81014 0.00002 0.00000 -0.00090 -0.00090 -1.81105 D37 0.97537 0.00008 0.00000 0.00254 0.00254 0.97791 D38 -1.12232 0.00010 0.00000 0.00229 0.00229 -1.12003 D39 3.03168 0.00006 0.00000 0.00217 0.00217 3.03384 D40 -1.84612 0.00011 0.00000 0.00162 0.00162 -1.84451 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.011647 0.001800 NO RMS Displacement 0.004111 0.001200 NO Predicted change in Energy=-8.239697D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153049 -1.314512 1.564890 2 6 0 0.294037 0.060616 1.448454 3 6 0 -0.713421 0.837963 0.693872 4 6 0 -1.420928 0.088051 -0.377659 5 6 0 -0.998448 -1.328754 -0.543083 6 6 0 -0.519755 -2.035846 0.557283 7 1 0 0.659387 -1.857089 2.363795 8 1 0 0.891365 0.617915 2.170737 9 6 0 -0.967374 2.122315 0.985830 10 6 0 -2.384482 0.609336 -1.149265 11 1 0 -1.336873 -1.848943 -1.441267 12 1 0 -0.526201 -3.120199 0.569517 13 16 0 1.620060 0.017705 -0.462088 14 8 0 0.726388 -0.856494 -1.238174 15 8 0 1.970597 1.387999 -0.645970 16 1 0 -2.737500 1.627311 -1.055061 17 1 0 -2.887236 0.057246 -1.930405 18 1 0 -1.699586 2.721266 0.465576 19 1 0 -0.451222 2.667047 1.762576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387232 0.000000 3 C 2.478426 1.479403 0.000000 4 C 2.866721 2.505304 1.486982 0.000000 5 C 2.402020 2.750834 2.511167 1.487679 0.000000 6 C 1.410057 2.419007 2.883564 2.489411 1.392814 7 H 1.090420 2.156136 3.454931 3.953081 3.387846 8 H 2.155559 1.090447 2.192005 3.481634 3.837412 9 C 3.660934 2.460849 1.341376 2.490591 3.774707 10 C 4.184125 3.771433 2.498374 1.339982 2.458605 11 H 3.397420 3.828416 3.488119 2.211396 1.091725 12 H 2.170865 3.400427 3.964539 3.462737 2.161058 13 S 2.834707 2.326016 2.730238 3.042973 2.945521 14 O 2.897528 2.871583 2.945681 2.498723 1.918656 15 O 3.936362 2.993227 3.049863 3.642018 4.025737 16 H 4.886077 4.232297 2.789038 2.135780 3.467671 17 H 4.831371 4.640819 3.495972 2.135890 2.722715 18 H 4.574741 3.466935 2.138100 2.778942 4.232215 19 H 4.032001 2.729022 2.134578 3.488861 4.645636 6 7 8 9 10 6 C 0.000000 7 H 2.164675 0.000000 8 H 3.411296 2.493337 0.000000 9 C 4.204083 4.514509 2.668732 0.000000 10 C 3.658756 5.262128 4.664082 2.975892 0.000000 11 H 2.167214 4.296931 4.908870 4.668856 2.688101 12 H 1.084442 2.494094 4.306611 5.277490 4.507422 13 S 3.136080 3.524679 2.796965 3.636023 4.105922 14 O 2.483428 3.738966 3.717764 4.085134 3.440069 15 O 4.401407 4.616119 3.113135 3.440009 4.452677 16 H 4.575671 5.947139 4.959164 2.746563 1.081559 17 H 4.021765 5.889259 5.604600 4.056452 1.080622 18 H 4.902094 5.489019 3.747624 1.079603 2.745368 19 H 4.855370 4.697097 2.483561 1.080037 4.055920 11 12 13 14 15 11 H 0.000000 12 H 2.513271 0.000000 13 S 3.631339 3.939173 0.000000 14 O 2.298533 3.156119 1.471456 0.000000 15 O 4.695706 5.294833 1.426322 2.633725 0.000000 16 H 3.767659 5.483426 4.683031 4.266303 4.731891 17 H 2.505282 4.681908 4.740595 3.791093 5.198001 18 H 4.965322 5.959057 4.380622 4.646341 4.059972 19 H 5.607419 5.909419 4.032164 4.775626 3.647226 16 17 18 19 16 H 0.000000 17 H 1.803816 0.000000 18 H 2.141573 3.774684 0.000000 19 H 3.774545 5.136470 1.800989 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 -0.217599 1.282517 1.585561 2 6 0 -0.270642 -0.097675 1.456452 3 6 0 0.775721 -0.800700 0.682171 4 6 0 1.419984 0.003837 -0.389631 5 6 0 0.904631 1.391771 -0.535373 6 6 0 0.394671 2.055669 0.577780 7 1 0 -0.748184 1.783367 2.395898 8 1 0 -0.821722 -0.699497 2.179776 9 6 0 1.115886 -2.068622 0.957767 10 6 0 2.405746 -0.446362 -1.177758 11 1 0 1.197618 1.941460 -1.431958 12 1 0 0.331020 3.137987 0.601233 13 16 0 -1.619981 -0.122479 -0.438019 14 8 0 -0.794387 0.815308 -1.215278 15 8 0 -1.883258 -1.510794 -0.632082 16 1 0 2.825083 -1.440147 -1.098266 17 1 0 2.862073 0.144692 -1.958888 18 1 0 1.878922 -2.613755 0.422838 19 1 0 0.645660 -2.653161 1.734736 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955467 1.1016513 0.9364029 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 349.5540151975 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo ts extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000179 -0.000399 -0.002105 Ang= -0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.953541464264E-02 A.U. after 12 cycles NFock= 11 Conv=0.72D-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 0.000004435 0.000051981 0.000027118 2 6 -0.000030625 -0.000059279 0.000044236 3 6 0.000004309 0.000005243 -0.000019985 4 6 0.000020341 -0.000020868 0.000022176 5 6 -0.000054538 -0.000021543 0.000054803 6 6 -0.000022110 0.000019011 -0.000057937 7 1 0.000003334 -0.000002373 -0.000000987 8 1 0.000000987 0.000001865 -0.000000388 9 6 -0.000001634 0.000002947 0.000006121 10 6 -0.000001536 0.000001466 -0.000008589 11 1 0.000030882 0.000006887 0.000000051 12 1 0.000004231 -0.000000940 -0.000005877 13 16 -0.000016739 0.000008205 -0.000044058 14 8 0.000041710 0.000010923 -0.000001502 15 8 0.000018532 -0.000005072 -0.000015012 16 1 -0.000001072 0.000000295 -0.000000031 17 1 -0.000000223 0.000000197 -0.000000351 18 1 -0.000001182 0.000000361 0.000000680 19 1 0.000000898 0.000000692 -0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059279 RMS 0.000022264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163677 RMS 0.000027411 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 --- -0.04948 0.00191 0.01063 0.01145 0.01258 Eigenvalues --- 0.01694 0.01818 0.01931 0.01994 0.02103 Eigenvalues --- 0.02384 0.02881 0.03932 0.04414 0.04558 Eigenvalues --- 0.04765 0.07143 0.08001 0.08529 0.08593 Eigenvalues --- 0.08805 0.10158 0.10403 0.10675 0.10787 Eigenvalues --- 0.10879 0.13824 0.14824 0.14935 0.15887 Eigenvalues --- 0.18154 0.21049 0.25997 0.26412 0.26840 Eigenvalues --- 0.26900 0.27319 0.27927 0.27996 0.28060 Eigenvalues --- 0.32613 0.36749 0.37362 0.39422 0.45684 Eigenvalues --- 0.50329 0.56685 0.62651 0.75532 0.76525 Eigenvalues --- 0.83631 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 D3 1 0.77189 0.20068 -0.19909 0.18415 -0.18004 D21 R18 D10 D32 D24 1 -0.16710 -0.16620 0.16338 0.15896 -0.14033 RFO step: Lambda0=1.599710768D-07 Lambda=-2.02258479D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041223 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62149 -0.00005 0.00000 0.00004 0.00004 2.62153 R2 2.66462 0.00002 0.00000 -0.00008 -0.00008 2.66454 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.79567 0.00001 0.00000 0.00002 0.00002 2.79569 R5 2.06065 0.00000 0.00000 -0.00001 -0.00001 2.06064 R6 2.80999 0.00001 0.00000 -0.00001 -0.00001 2.80997 R7 2.53483 0.00001 0.00000 0.00000 0.00000 2.53483 R8 2.81131 -0.00002 0.00000 0.00002 0.00002 2.81133 R9 2.53220 0.00001 0.00000 0.00000 0.00000 2.53220 R10 2.63204 -0.00004 0.00000 0.00010 0.00010 2.63214 R11 2.06306 -0.00001 0.00000 -0.00003 -0.00003 2.06303 R12 3.62574 0.00006 0.00000 -0.00161 -0.00161 3.62413 R13 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 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 2.78065 -0.00003 0.00000 0.00012 0.00012 2.78077 R19 2.69536 0.00000 0.00000 -0.00002 -0.00002 2.69534 A1 2.08934 -0.00001 0.00000 -0.00005 -0.00005 2.08929 A2 2.10313 0.00001 0.00000 0.00000 0.00000 2.10313 A3 2.08353 0.00000 0.00000 0.00003 0.00003 2.08356 A4 2.08801 0.00000 0.00000 -0.00007 -0.00007 2.08794 A5 2.10214 0.00000 0.00000 0.00000 0.00000 2.10214 A6 2.02900 0.00000 0.00000 -0.00001 -0.00001 2.02900 A7 2.01150 0.00000 0.00000 -0.00008 -0.00008 2.01142 A8 2.11884 -0.00001 0.00000 0.00003 0.00003 2.11887 A9 2.15273 0.00000 0.00000 0.00005 0.00005 2.15278 A10 2.01009 0.00001 0.00000 -0.00001 -0.00001 2.01008 A11 2.16627 0.00000 0.00000 0.00003 0.00003 2.16630 A12 2.10676 -0.00001 0.00000 -0.00002 -0.00002 2.10674 A13 2.08661 -0.00002 0.00000 -0.00015 -0.00015 2.08645 A14 2.04568 0.00002 0.00000 0.00014 0.00014 2.04581 A15 1.63200 0.00002 0.00000 0.00034 0.00034 1.63234 A16 2.11136 -0.00001 0.00000 0.00000 0.00000 2.11136 A17 1.67318 0.00005 0.00000 0.00027 0.00027 1.67345 A18 1.66886 -0.00006 0.00000 -0.00056 -0.00056 1.66830 A19 2.05876 0.00003 0.00000 -0.00004 -0.00004 2.05872 A20 2.10168 -0.00001 0.00000 0.00007 0.00007 2.10175 A21 2.11122 -0.00002 0.00000 -0.00006 -0.00006 2.11117 A22 2.15882 0.00000 0.00000 0.00001 0.00001 2.15883 A23 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A26 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.28106 0.00000 0.00000 0.00005 0.00005 2.28111 A29 2.09572 0.00016 0.00000 0.00010 0.00010 2.09581 D1 0.49120 -0.00001 0.00000 0.00044 0.00044 0.49165 D2 -3.04112 0.00000 0.00000 0.00021 0.00021 -3.04091 D3 -2.77968 0.00000 0.00000 0.00030 0.00030 -2.77938 D4 -0.02882 0.00000 0.00000 0.00007 0.00007 -0.02875 D5 0.02241 0.00000 0.00000 -0.00003 -0.00003 0.02237 D6 3.00303 0.00001 0.00000 -0.00018 -0.00018 3.00285 D7 -2.99136 0.00000 0.00000 0.00011 0.00011 -2.99125 D8 -0.01073 0.00001 0.00000 -0.00004 -0.00004 -0.01078 D9 -0.47611 0.00001 0.00000 -0.00035 -0.00035 -0.47646 D10 2.64987 0.00000 0.00000 -0.00050 -0.00050 2.64937 D11 3.04032 0.00001 0.00000 -0.00013 -0.00013 3.04019 D12 -0.11689 -0.00001 0.00000 -0.00028 -0.00028 -0.11717 D13 -0.01264 -0.00002 0.00000 -0.00011 -0.00011 -0.01275 D14 3.11618 -0.00002 0.00000 0.00009 0.00009 3.11627 D15 -3.13827 0.00000 0.00000 0.00004 0.00004 -3.13824 D16 -0.00945 -0.00001 0.00000 0.00024 0.00024 -0.00921 D17 -3.13214 0.00001 0.00000 0.00010 0.00010 -3.13204 D18 0.01979 0.00001 0.00000 0.00009 0.00009 0.01989 D19 -0.00746 -0.00001 0.00000 -0.00006 -0.00006 -0.00752 D20 -3.13871 -0.00001 0.00000 -0.00007 -0.00007 -3.13878 D21 0.51139 0.00000 0.00000 0.00049 0.00049 0.51188 D22 -2.92553 -0.00001 0.00000 0.00044 0.00044 -2.92510 D23 -1.21246 -0.00007 0.00000 0.00000 0.00000 -1.21246 D24 -2.61790 0.00001 0.00000 0.00029 0.00029 -2.61761 D25 0.22836 0.00000 0.00000 0.00024 0.00024 0.22860 D26 1.94143 -0.00006 0.00000 -0.00020 -0.00020 1.94124 D27 -0.00602 0.00000 0.00000 -0.00012 -0.00012 -0.00614 D28 3.13341 0.00000 0.00000 -0.00006 -0.00006 3.13335 D29 3.12213 0.00000 0.00000 0.00009 0.00009 3.12222 D30 -0.02163 0.00000 0.00000 0.00016 0.00016 -0.02148 D31 -0.53144 0.00000 0.00000 -0.00042 -0.00042 -0.53186 D32 2.77204 -0.00001 0.00000 -0.00028 -0.00028 2.77176 D33 2.91683 0.00001 0.00000 -0.00039 -0.00039 2.91644 D34 -0.06287 -0.00001 0.00000 -0.00025 -0.00025 -0.06312 D35 1.16866 0.00005 0.00000 0.00010 0.00010 1.16875 D36 -1.81105 0.00004 0.00000 0.00024 0.00024 -1.81081 D37 0.97791 -0.00004 0.00000 -0.00047 -0.00047 0.97743 D38 -1.12003 -0.00003 0.00000 -0.00041 -0.00041 -1.12044 D39 3.03384 -0.00002 0.00000 -0.00035 -0.00035 3.03349 D40 -1.84451 -0.00005 0.00000 -0.00060 -0.00060 -1.84511 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002398 0.001800 NO RMS Displacement 0.000412 0.001200 YES Predicted change in Energy=-2.114371D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152846 -1.314480 1.565074 2 6 0 0.294101 0.060627 1.448469 3 6 0 -0.713391 0.838026 0.693962 4 6 0 -1.420820 0.088110 -0.377609 5 6 0 -0.998106 -1.328619 -0.543177 6 6 0 -0.519810 -2.035765 0.557395 7 1 0 0.658990 -1.857048 2.364110 8 1 0 0.891496 0.617899 2.170709 9 6 0 -0.967524 2.122294 0.986128 10 6 0 -2.384340 0.609349 -1.149292 11 1 0 -1.336054 -1.848771 -1.441543 12 1 0 -0.526368 -3.120117 0.569582 13 16 0 1.619731 0.017769 -0.462358 14 8 0 0.726007 -0.856840 -1.238043 15 8 0 1.970831 1.387772 -0.647239 16 1 0 -2.737475 1.627284 -1.055060 17 1 0 -2.886987 0.057245 -1.930492 18 1 0 -1.699829 2.721227 0.465986 19 1 0 -0.451441 2.666971 1.762957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387252 0.000000 3 C 2.478404 1.479415 0.000000 4 C 2.866653 2.505248 1.486974 0.000000 5 C 2.402002 2.750719 2.511160 1.487690 0.000000 6 C 1.410012 2.418951 2.883539 2.489357 1.392869 7 H 1.090422 2.156159 3.454887 3.953007 3.387849 8 H 2.155571 1.090442 2.192008 3.481580 3.837278 9 C 3.660850 2.460879 1.341376 2.490614 3.774720 10 C 4.184043 3.771406 2.498389 1.339984 2.458605 11 H 3.397357 3.828234 3.488118 2.211481 1.091709 12 H 2.170866 3.400403 3.964510 3.462649 2.161073 13 S 2.834981 2.326024 2.730083 3.042545 2.944887 14 O 2.897483 2.871521 2.945688 2.498428 1.917805 15 O 3.937202 2.994116 3.050588 3.642131 4.025444 16 H 4.886004 4.232319 2.789072 2.135785 3.467678 17 H 4.831272 4.640766 3.495983 2.135894 2.722706 18 H 4.574640 3.466961 2.138102 2.778993 4.232266 19 H 4.031907 2.729059 2.134574 3.488873 4.645625 6 7 8 9 10 6 C 0.000000 7 H 2.164653 0.000000 8 H 3.411231 2.493356 0.000000 9 C 4.204012 4.514371 2.668781 0.000000 10 C 3.658673 5.262031 4.664073 2.975969 0.000000 11 H 2.167251 4.296889 4.908646 4.668914 2.688247 12 H 1.084440 2.494142 4.306589 5.277405 4.507273 13 S 3.136006 3.525178 2.797055 3.636072 4.105414 14 O 2.483046 3.739038 3.717772 4.085367 3.439745 15 O 4.401709 4.617143 3.114241 3.441125 4.452585 16 H 4.575585 5.947038 4.959221 2.746673 1.081561 17 H 4.021666 5.889148 5.604562 4.056531 1.080623 18 H 4.902017 5.488853 3.747670 1.079602 2.745488 19 H 4.855283 4.696934 2.483634 1.080035 4.055995 11 12 13 14 15 11 H 0.000000 12 H 2.513272 0.000000 13 S 3.630350 3.939158 0.000000 14 O 2.297267 3.155689 1.471520 0.000000 15 O 4.694851 5.295066 1.426310 2.633804 0.000000 16 H 3.767799 5.483272 4.682635 4.266153 4.732001 17 H 2.505466 4.681722 4.739988 3.790615 5.197638 18 H 4.965469 5.958946 4.380637 4.646607 4.060926 19 H 5.607431 5.909327 4.032375 4.775942 3.648670 16 17 18 19 16 H 0.000000 17 H 1.803817 0.000000 18 H 2.141729 3.774818 0.000000 19 H 3.774668 5.136547 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 -0.217020 1.282742 1.585688 2 6 0 -0.270136 -0.097479 1.456699 3 6 0 0.776074 -0.800512 0.682193 4 6 0 1.419669 0.003936 -0.390066 5 6 0 0.903774 1.391659 -0.536003 6 6 0 0.394548 2.055755 0.577437 7 1 0 -0.747165 1.783653 2.396277 8 1 0 -0.820877 -0.699240 2.180323 9 6 0 1.116759 -2.068227 0.958099 10 6 0 2.405150 -0.446191 -1.178591 11 1 0 1.195815 1.941163 -1.432989 12 1 0 0.330822 3.138072 0.600661 13 16 0 -1.619860 -0.122914 -0.437499 14 8 0 -0.794727 0.815284 -1.214874 15 8 0 -1.883559 -1.511051 -0.632179 16 1 0 2.824815 -1.439836 -1.099056 17 1 0 2.860939 0.144806 -1.960080 18 1 0 1.879766 -2.613300 0.423070 19 1 0 0.647027 -2.652645 1.735455 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954493 1.1016416 0.9364839 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 349.5551795310 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo ts extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000058 -0.000158 -0.000077 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.953540450871E-02 A.U. after 12 cycles NFock= 11 Conv=0.94D-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 -0.000001800 -0.000006604 -0.000004370 2 6 0.000000113 0.000008091 -0.000004714 3 6 0.000000038 -0.000002004 0.000002618 4 6 -0.000003427 0.000003105 -0.000003996 5 6 0.000005111 0.000006614 -0.000007009 6 6 0.000007148 -0.000004522 0.000008840 7 1 -0.000000368 0.000000076 0.000000220 8 1 -0.000000992 -0.000000214 0.000000921 9 6 0.000000993 0.000000524 -0.000001473 10 6 -0.000000542 -0.000000244 0.000001778 11 1 -0.000007335 -0.000002370 0.000000416 12 1 -0.000000443 0.000000098 0.000000481 13 16 0.000015565 0.000003647 0.000005750 14 8 -0.000009084 -0.000006373 -0.000003261 15 8 -0.000005048 0.000000206 0.000003796 16 1 0.000000059 0.000000095 -0.000000038 17 1 -0.000000014 -0.000000047 0.000000022 18 1 0.000000129 0.000000001 0.000000004 19 1 -0.000000103 -0.000000080 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015565 RMS 0.000004193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013708 RMS 0.000003365 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 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05647 0.00207 0.01060 0.01148 0.01272 Eigenvalues --- 0.01694 0.01819 0.01934 0.01990 0.02106 Eigenvalues --- 0.02440 0.02889 0.03945 0.04424 0.04558 Eigenvalues --- 0.05090 0.07140 0.08024 0.08529 0.08594 Eigenvalues --- 0.08802 0.10173 0.10404 0.10675 0.10788 Eigenvalues --- 0.10879 0.13828 0.14830 0.14965 0.15886 Eigenvalues --- 0.18154 0.21145 0.25999 0.26413 0.26840 Eigenvalues --- 0.26900 0.27319 0.27928 0.27999 0.28062 Eigenvalues --- 0.32859 0.36800 0.37361 0.39443 0.45684 Eigenvalues --- 0.50323 0.56682 0.62680 0.75531 0.76523 Eigenvalues --- 0.83577 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 D3 1 0.76100 0.20367 -0.20252 0.18432 -0.18151 R18 D10 D21 D32 D24 1 -0.17402 0.17207 -0.16789 0.15683 -0.13912 RFO step: Lambda0=1.236045571D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018719 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 2.62153 0.00001 0.00000 0.00000 0.00000 2.62152 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 2.79569 0.00000 0.00000 -0.00001 -0.00001 2.79568 R5 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R6 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R7 2.53483 0.00000 0.00000 0.00000 0.00000 2.53484 R8 2.81133 0.00000 0.00000 0.00000 0.00000 2.81132 R9 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R10 2.63214 0.00001 0.00000 0.00000 0.00000 2.63214 R11 2.06303 0.00000 0.00000 0.00001 0.00001 2.06304 R12 3.62413 0.00000 0.00000 0.00013 0.00013 3.62425 R13 2.04930 0.00000 0.00000 0.00000 0.00000 2.04929 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 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 2.78077 0.00001 0.00000 0.00002 0.00002 2.78079 R19 2.69534 0.00000 0.00000 0.00001 0.00001 2.69534 A1 2.08929 0.00000 0.00000 0.00001 0.00001 2.08930 A2 2.10313 0.00000 0.00000 -0.00001 -0.00001 2.10313 A3 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A4 2.08794 0.00000 0.00000 0.00004 0.00004 2.08798 A5 2.10214 0.00000 0.00000 -0.00001 -0.00001 2.10213 A6 2.02900 0.00000 0.00000 -0.00001 -0.00001 2.02899 A7 2.01142 0.00000 0.00000 0.00001 0.00001 2.01143 A8 2.11887 0.00000 0.00000 0.00000 0.00000 2.11887 A9 2.15278 0.00000 0.00000 -0.00001 -0.00001 2.15277 A10 2.01008 0.00000 0.00000 0.00000 0.00000 2.01007 A11 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A12 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A13 2.08645 0.00000 0.00000 0.00001 0.00001 2.08647 A14 2.04581 0.00000 0.00000 -0.00002 -0.00002 2.04579 A15 1.63234 0.00000 0.00000 0.00003 0.00003 1.63236 A16 2.11136 0.00000 0.00000 -0.00001 -0.00001 2.11135 A17 1.67345 -0.00001 0.00000 -0.00007 -0.00007 1.67338 A18 1.66830 0.00001 0.00000 0.00010 0.00010 1.66840 A19 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A20 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A21 2.11117 0.00000 0.00000 0.00001 0.00001 2.11117 A22 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A23 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A26 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.28111 0.00000 0.00000 -0.00003 -0.00003 2.28108 A29 2.09581 -0.00001 0.00000 0.00003 0.00003 2.09584 D1 0.49165 0.00000 0.00000 -0.00008 -0.00008 0.49156 D2 -3.04091 0.00000 0.00000 -0.00003 -0.00003 -3.04094 D3 -2.77938 0.00000 0.00000 -0.00007 -0.00007 -2.77944 D4 -0.02875 0.00000 0.00000 -0.00002 -0.00002 -0.02876 D5 0.02237 0.00000 0.00000 -0.00005 -0.00005 0.02233 D6 3.00285 0.00000 0.00000 -0.00002 -0.00002 3.00283 D7 -2.99125 0.00000 0.00000 -0.00006 -0.00006 -2.99131 D8 -0.01078 0.00000 0.00000 -0.00003 -0.00003 -0.01081 D9 -0.47646 0.00000 0.00000 0.00021 0.00021 -0.47625 D10 2.64937 0.00000 0.00000 0.00026 0.00026 2.64963 D11 3.04019 0.00000 0.00000 0.00016 0.00016 3.04035 D12 -0.11717 0.00000 0.00000 0.00021 0.00021 -0.11695 D13 -0.01275 0.00000 0.00000 -0.00020 -0.00020 -0.01295 D14 3.11627 0.00000 0.00000 -0.00026 -0.00026 3.11601 D15 -3.13824 0.00000 0.00000 -0.00025 -0.00025 -3.13848 D16 -0.00921 0.00000 0.00000 -0.00031 -0.00031 -0.00952 D17 -3.13204 0.00000 0.00000 -0.00004 -0.00004 -3.13208 D18 0.01989 0.00000 0.00000 -0.00003 -0.00003 0.01986 D19 -0.00752 0.00000 0.00000 0.00001 0.00001 -0.00750 D20 -3.13878 0.00000 0.00000 0.00002 0.00002 -3.13875 D21 0.51188 0.00000 0.00000 0.00008 0.00008 0.51196 D22 -2.92510 0.00000 0.00000 0.00002 0.00002 -2.92508 D23 -1.21246 0.00001 0.00000 0.00014 0.00014 -1.21232 D24 -2.61761 0.00000 0.00000 0.00014 0.00014 -2.61747 D25 0.22860 0.00000 0.00000 0.00008 0.00008 0.22868 D26 1.94124 0.00001 0.00000 0.00020 0.00020 1.94144 D27 -0.00614 0.00000 0.00000 0.00002 0.00002 -0.00612 D28 3.13335 0.00000 0.00000 0.00001 0.00001 3.13336 D29 3.12222 0.00000 0.00000 -0.00005 -0.00005 3.12217 D30 -0.02148 0.00000 0.00000 -0.00005 -0.00005 -0.02153 D31 -0.53186 0.00000 0.00000 0.00005 0.00005 -0.53182 D32 2.77176 0.00000 0.00000 0.00002 0.00002 2.77178 D33 2.91644 0.00000 0.00000 0.00012 0.00012 2.91655 D34 -0.06312 0.00000 0.00000 0.00009 0.00009 -0.06304 D35 1.16875 0.00000 0.00000 0.00004 0.00004 1.16880 D36 -1.81081 0.00000 0.00000 0.00001 0.00001 -1.81079 D37 0.97743 0.00001 0.00000 0.00005 0.00005 0.97748 D38 -1.12044 0.00001 0.00000 0.00004 0.00004 -1.12040 D39 3.03349 0.00000 0.00000 0.00004 0.00004 3.03353 D40 -1.84511 0.00001 0.00000 0.00023 0.00023 -1.84489 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000672 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-3.647918D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3873 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4794 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.487 -DE/DX = 0.0 ! ! R7 R(3,9) 1.3414 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4877 -DE/DX = 0.0 ! ! R9 R(4,10) 1.34 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3929 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0917 -DE/DX = 0.0 ! ! R12 R(5,14) 1.9178 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0844 -DE/DX = 0.0 ! ! R14 R(9,18) 1.0796 -DE/DX = 0.0 ! ! R15 R(9,19) 1.08 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0816 -DE/DX = 0.0 ! ! R17 R(10,17) 1.0806 -DE/DX = 0.0 ! ! R18 R(13,14) 1.4715 -DE/DX = 0.0 ! ! R19 R(13,15) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7075 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.5007 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.3793 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6303 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.4435 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.253 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2461 -DE/DX = 0.0 ! ! A8 A(2,3,9) 121.4022 -DE/DX = 0.0 ! ! A9 A(4,3,9) 123.3451 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.169 -DE/DX = 0.0 ! ! A11 A(3,4,10) 124.1196 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.7075 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.5451 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.2165 -DE/DX = 0.0 ! ! A15 A(4,5,14) 93.5261 -DE/DX = 0.0 ! ! A16 A(6,5,11) 120.9719 -DE/DX = 0.0 ! ! A17 A(6,5,14) 95.8816 -DE/DX = 0.0 ! ! A18 A(11,5,14) 95.5864 -DE/DX = 0.0 ! ! A19 A(1,6,5) 117.9562 -DE/DX = 0.0 ! ! A20 A(1,6,12) 120.4215 -DE/DX = 0.0 ! ! A21 A(5,6,12) 120.9609 -DE/DX = 0.0 ! ! A22 A(3,9,18) 123.6917 -DE/DX = 0.0 ! ! A23 A(3,9,19) 123.2968 -DE/DX = 0.0 ! ! A24 A(18,9,19) 113.0091 -DE/DX = 0.0 ! ! A25 A(4,10,16) 123.4154 -DE/DX = 0.0 ! ! A26 A(4,10,17) 123.5074 -DE/DX = 0.0 ! ! A27 A(16,10,17) 113.0771 -DE/DX = 0.0 ! ! A28 A(14,13,15) 130.6979 -DE/DX = 0.0 ! ! A29 A(5,14,13) 120.0812 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 28.1692 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -174.2314 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -159.2466 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -1.6472 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.2819 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 172.0504 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.3859 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.6174 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -27.299 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 151.7977 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 174.1902 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -6.7131 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.7306 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 178.5491 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) -179.8076 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) -0.528 -DE/DX = 0.0 ! ! D17 D(2,3,9,18) -179.4526 -DE/DX = 0.0 ! ! D18 D(2,3,9,19) 1.1394 -DE/DX = 0.0 ! ! D19 D(4,3,9,18) -0.4306 -DE/DX = 0.0 ! ! D20 D(4,3,9,19) -179.8386 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 29.3283 -DE/DX = 0.0 ! ! D22 D(3,4,5,11) -167.5958 -DE/DX = 0.0 ! ! D23 D(3,4,5,14) -69.4689 -DE/DX = 0.0 ! ! D24 D(10,4,5,6) -149.9781 -DE/DX = 0.0 ! ! D25 D(10,4,5,11) 13.0978 -DE/DX = 0.0 ! ! D26 D(10,4,5,14) 111.2247 -DE/DX = 0.0 ! ! D27 D(3,4,10,16) -0.3517 -DE/DX = 0.0 ! ! D28 D(3,4,10,17) 179.5276 -DE/DX = 0.0 ! ! D29 D(5,4,10,16) 178.89 -DE/DX = 0.0 ! ! D30 D(5,4,10,17) -1.2306 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -30.4736 -DE/DX = 0.0 ! ! D32 D(4,5,6,12) 158.8101 -DE/DX = 0.0 ! ! D33 D(11,5,6,1) 167.0995 -DE/DX = 0.0 ! ! D34 D(11,5,6,12) -3.6168 -DE/DX = 0.0 ! ! D35 D(14,5,6,1) 66.9647 -DE/DX = 0.0 ! ! D36 D(14,5,6,12) -103.7516 -DE/DX = 0.0 ! ! D37 D(4,5,14,13) 56.0028 -DE/DX = 0.0 ! ! D38 D(6,5,14,13) -64.1962 -DE/DX = 0.0 ! ! D39 D(11,5,14,13) 173.806 -DE/DX = 0.0 ! ! D40 D(15,13,14,5) -105.7172 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152846 -1.314480 1.565074 2 6 0 0.294101 0.060627 1.448469 3 6 0 -0.713391 0.838026 0.693962 4 6 0 -1.420820 0.088110 -0.377609 5 6 0 -0.998106 -1.328619 -0.543177 6 6 0 -0.519810 -2.035765 0.557395 7 1 0 0.658990 -1.857048 2.364110 8 1 0 0.891496 0.617899 2.170709 9 6 0 -0.967524 2.122294 0.986128 10 6 0 -2.384340 0.609349 -1.149292 11 1 0 -1.336054 -1.848771 -1.441543 12 1 0 -0.526368 -3.120117 0.569582 13 16 0 1.619731 0.017769 -0.462358 14 8 0 0.726007 -0.856840 -1.238043 15 8 0 1.970831 1.387772 -0.647239 16 1 0 -2.737475 1.627284 -1.055060 17 1 0 -2.886987 0.057245 -1.930492 18 1 0 -1.699829 2.721227 0.465986 19 1 0 -0.451441 2.666971 1.762957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387252 0.000000 3 C 2.478404 1.479415 0.000000 4 C 2.866653 2.505248 1.486974 0.000000 5 C 2.402002 2.750719 2.511160 1.487690 0.000000 6 C 1.410012 2.418951 2.883539 2.489357 1.392869 7 H 1.090422 2.156159 3.454887 3.953007 3.387849 8 H 2.155571 1.090442 2.192008 3.481580 3.837278 9 C 3.660850 2.460879 1.341376 2.490614 3.774720 10 C 4.184043 3.771406 2.498389 1.339984 2.458605 11 H 3.397357 3.828234 3.488118 2.211481 1.091709 12 H 2.170866 3.400403 3.964510 3.462649 2.161073 13 S 2.834981 2.326024 2.730083 3.042545 2.944887 14 O 2.897483 2.871521 2.945688 2.498428 1.917805 15 O 3.937202 2.994116 3.050588 3.642131 4.025444 16 H 4.886004 4.232319 2.789072 2.135785 3.467678 17 H 4.831272 4.640766 3.495983 2.135894 2.722706 18 H 4.574640 3.466961 2.138102 2.778993 4.232266 19 H 4.031907 2.729059 2.134574 3.488873 4.645625 6 7 8 9 10 6 C 0.000000 7 H 2.164653 0.000000 8 H 3.411231 2.493356 0.000000 9 C 4.204012 4.514371 2.668781 0.000000 10 C 3.658673 5.262031 4.664073 2.975969 0.000000 11 H 2.167251 4.296889 4.908646 4.668914 2.688247 12 H 1.084440 2.494142 4.306589 5.277405 4.507273 13 S 3.136006 3.525178 2.797055 3.636072 4.105414 14 O 2.483046 3.739038 3.717772 4.085367 3.439745 15 O 4.401709 4.617143 3.114241 3.441125 4.452585 16 H 4.575585 5.947038 4.959221 2.746673 1.081561 17 H 4.021666 5.889148 5.604562 4.056531 1.080623 18 H 4.902017 5.488853 3.747670 1.079602 2.745488 19 H 4.855283 4.696934 2.483634 1.080035 4.055995 11 12 13 14 15 11 H 0.000000 12 H 2.513272 0.000000 13 S 3.630350 3.939158 0.000000 14 O 2.297267 3.155689 1.471520 0.000000 15 O 4.694851 5.295066 1.426310 2.633804 0.000000 16 H 3.767799 5.483272 4.682635 4.266153 4.732001 17 H 2.505466 4.681722 4.739988 3.790615 5.197638 18 H 4.965469 5.958946 4.380637 4.646607 4.060926 19 H 5.607431 5.909327 4.032375 4.775942 3.648670 16 17 18 19 16 H 0.000000 17 H 1.803817 0.000000 18 H 2.141729 3.774818 0.000000 19 H 3.774668 5.136547 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 -0.217020 1.282742 1.585688 2 6 0 -0.270136 -0.097479 1.456699 3 6 0 0.776074 -0.800512 0.682193 4 6 0 1.419669 0.003936 -0.390066 5 6 0 0.903774 1.391659 -0.536003 6 6 0 0.394548 2.055755 0.577437 7 1 0 -0.747165 1.783653 2.396277 8 1 0 -0.820877 -0.699240 2.180323 9 6 0 1.116759 -2.068227 0.958099 10 6 0 2.405150 -0.446191 -1.178591 11 1 0 1.195815 1.941163 -1.432989 12 1 0 0.330822 3.138072 0.600661 13 16 0 -1.619860 -0.122914 -0.437499 14 8 0 -0.794727 0.815284 -1.214874 15 8 0 -1.883559 -1.511051 -0.632179 16 1 0 2.824815 -1.439836 -1.099056 17 1 0 2.860939 0.144806 -1.960080 18 1 0 1.879766 -2.613300 0.423070 19 1 0 0.647027 -2.652645 1.735455 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954493 1.1016416 0.9364839 ********************************************************************** 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 -0.77213 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45401 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02839 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13393 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 0.27505 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005659 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345814 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930422 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.021859 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877246 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.339795 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863393 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 C 0.000000 0.000000 4.358026 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.319868 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856821 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833275 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.830047 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.610821 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.612412 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 0.843402 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 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.838984 Mulliken charges: 1 1 C -0.005659 2 C -0.345814 3 C 0.069578 4 C -0.021859 5 C 0.122754 6 C -0.339795 7 H 0.136607 8 H 0.167765 9 C -0.358026 10 C -0.319868 11 H 0.143179 12 H 0.166725 13 S 1.169953 14 O -0.610821 15 O -0.612412 16 H 0.161126 17 H 0.156598 18 H 0.158952 19 H 0.161016 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130948 2 C -0.178049 3 C 0.069578 4 C -0.021859 5 C 0.265933 6 C -0.173070 9 C -0.038058 10 C -0.002145 13 S 1.169953 14 O -0.610821 15 O -0.612412 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6160 Y= 1.0778 Z= 1.4842 Tot= 1.9349 N-N= 3.495551795310D+02 E-N=-6.274440665667D+02 KE=-3.453930890404D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RPM6|ZDO|C8H8O2S1|DP2615|17-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,0.1528460215,-1.3144799958,1.5 650736273|C,0.2941007488,0.0606271351,1.4484690748|C,-0.7133909864,0.8 380257778,0.6939615109|C,-1.4208198908,0.0881101441,-0.377608609|C,-0. 9981059433,-1.3286186547,-0.5431773402|C,-0.5198098861,-2.0357650293,0 .5573953581|H,0.6589896386,-1.8570482499,2.3641096964|H,0.8914959867,0 .6178988765,2.1707085303|C,-0.9675237136,2.1222941505,0.9861283319|C,- 2.3843399947,0.6093494206,-1.1492924772|H,-1.3360543267,-1.8487712049, -1.4415427278|H,-0.5263678569,-3.1201169513,0.5695822944|S,1.619730641 6,0.0177693887,-0.4623575367|O,0.7260066681,-0.8568402892,-1.238042528 8|O,1.9708313478,1.3877721369,-0.6472386898|H,-2.7374749569,1.62728396 24,-1.0550602629|H,-2.8869872342,0.0572446375,-1.9304916392|H,-1.69982 89504,2.7212270074,0.4659857519|H,-0.451441313,2.6669707377,1.76295663 57||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=9.351e-009|RM SF=4.193e-006|Dipole=-0.2623838,-0.4133498,0.582923|PG=C01 [X(C8H8O2S1 )]||@ CHEMISTRY BEGAN BY SAYING IT WOULD CHANGE THE BASER METALS INTO GOLD. BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 17 13:11:04 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo ts extension.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1528460215,-1.3144799958,1.5650736273 C,0,0.2941007488,0.0606271351,1.4484690748 C,0,-0.7133909864,0.8380257778,0.6939615109 C,0,-1.4208198908,0.0881101441,-0.377608609 C,0,-0.9981059433,-1.3286186547,-0.5431773402 C,0,-0.5198098861,-2.0357650293,0.5573953581 H,0,0.6589896386,-1.8570482499,2.3641096964 H,0,0.8914959867,0.6178988765,2.1707085303 C,0,-0.9675237136,2.1222941505,0.9861283319 C,0,-2.3843399947,0.6093494206,-1.1492924772 H,0,-1.3360543267,-1.8487712049,-1.4415427278 H,0,-0.5263678569,-3.1201169513,0.5695822944 S,0,1.6197306416,0.0177693887,-0.4623575367 O,0,0.7260066681,-0.8568402892,-1.2380425288 O,0,1.9708313478,1.3877721369,-0.6472386898 H,0,-2.7374749569,1.6272839624,-1.0550602629 H,0,-2.8869872342,0.0572446375,-1.9304916392 H,0,-1.6998289504,2.7212270074,0.4659857519 H,0,-0.451441313,2.6669707377,1.7629566357 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3873 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.41 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0904 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4794 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.487 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.3414 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4877 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.34 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0917 calculate D2E/DX2 analytically ! ! R12 R(5,14) 1.9178 calculate D2E/DX2 analytically ! ! R13 R(6,12) 1.0844 calculate D2E/DX2 analytically ! ! R14 R(9,18) 1.0796 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.08 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0816 calculate D2E/DX2 analytically ! ! R17 R(10,17) 1.0806 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(13,15) 1.4263 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.7075 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.5007 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.3793 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.6303 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.4435 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.253 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.2461 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 121.4022 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 123.3451 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.169 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 124.1196 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.7075 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.5451 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.2165 calculate D2E/DX2 analytically ! ! A15 A(4,5,14) 93.5261 calculate D2E/DX2 analytically ! ! A16 A(6,5,11) 120.9719 calculate D2E/DX2 analytically ! ! A17 A(6,5,14) 95.8816 calculate D2E/DX2 analytically ! ! A18 A(11,5,14) 95.5864 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 117.9562 calculate D2E/DX2 analytically ! ! A20 A(1,6,12) 120.4215 calculate D2E/DX2 analytically ! ! A21 A(5,6,12) 120.9609 calculate D2E/DX2 analytically ! ! A22 A(3,9,18) 123.6917 calculate D2E/DX2 analytically ! ! A23 A(3,9,19) 123.2968 calculate D2E/DX2 analytically ! ! A24 A(18,9,19) 113.0091 calculate D2E/DX2 analytically ! ! A25 A(4,10,16) 123.4154 calculate D2E/DX2 analytically ! ! A26 A(4,10,17) 123.5074 calculate D2E/DX2 analytically ! ! A27 A(16,10,17) 113.0771 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 130.6979 calculate D2E/DX2 analytically ! ! A29 A(5,14,13) 120.0812 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 28.1692 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -174.2314 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -159.2466 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -1.6472 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.2819 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 172.0504 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.3859 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.6174 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -27.299 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 151.7977 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 174.1902 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) -6.7131 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.7306 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 178.5491 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,5) -179.8076 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,10) -0.528 calculate D2E/DX2 analytically ! ! D17 D(2,3,9,18) -179.4526 calculate D2E/DX2 analytically ! ! D18 D(2,3,9,19) 1.1394 calculate D2E/DX2 analytically ! ! D19 D(4,3,9,18) -0.4306 calculate D2E/DX2 analytically ! ! D20 D(4,3,9,19) -179.8386 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 29.3283 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,11) -167.5958 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,14) -69.4689 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,6) -149.9781 calculate D2E/DX2 analytically ! ! D25 D(10,4,5,11) 13.0978 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,14) 111.2247 calculate D2E/DX2 analytically ! ! D27 D(3,4,10,16) -0.3517 calculate D2E/DX2 analytically ! ! D28 D(3,4,10,17) 179.5276 calculate D2E/DX2 analytically ! ! D29 D(5,4,10,16) 178.89 calculate D2E/DX2 analytically ! ! D30 D(5,4,10,17) -1.2306 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -30.4736 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,12) 158.8101 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,1) 167.0995 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,12) -3.6168 calculate D2E/DX2 analytically ! ! D35 D(14,5,6,1) 66.9647 calculate D2E/DX2 analytically ! ! D36 D(14,5,6,12) -103.7516 calculate D2E/DX2 analytically ! ! D37 D(4,5,14,13) 56.0028 calculate D2E/DX2 analytically ! ! D38 D(6,5,14,13) -64.1962 calculate D2E/DX2 analytically ! ! D39 D(11,5,14,13) 173.806 calculate D2E/DX2 analytically ! ! D40 D(15,13,14,5) -105.7172 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 0.152846 -1.314480 1.565074 2 6 0 0.294101 0.060627 1.448469 3 6 0 -0.713391 0.838026 0.693962 4 6 0 -1.420820 0.088110 -0.377609 5 6 0 -0.998106 -1.328619 -0.543177 6 6 0 -0.519810 -2.035765 0.557395 7 1 0 0.658990 -1.857048 2.364110 8 1 0 0.891496 0.617899 2.170709 9 6 0 -0.967524 2.122294 0.986128 10 6 0 -2.384340 0.609349 -1.149292 11 1 0 -1.336054 -1.848771 -1.441543 12 1 0 -0.526368 -3.120117 0.569582 13 16 0 1.619731 0.017769 -0.462358 14 8 0 0.726007 -0.856840 -1.238043 15 8 0 1.970831 1.387772 -0.647239 16 1 0 -2.737475 1.627284 -1.055060 17 1 0 -2.886987 0.057245 -1.930492 18 1 0 -1.699829 2.721227 0.465986 19 1 0 -0.451441 2.666971 1.762957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387252 0.000000 3 C 2.478404 1.479415 0.000000 4 C 2.866653 2.505248 1.486974 0.000000 5 C 2.402002 2.750719 2.511160 1.487690 0.000000 6 C 1.410012 2.418951 2.883539 2.489357 1.392869 7 H 1.090422 2.156159 3.454887 3.953007 3.387849 8 H 2.155571 1.090442 2.192008 3.481580 3.837278 9 C 3.660850 2.460879 1.341376 2.490614 3.774720 10 C 4.184043 3.771406 2.498389 1.339984 2.458605 11 H 3.397357 3.828234 3.488118 2.211481 1.091709 12 H 2.170866 3.400403 3.964510 3.462649 2.161073 13 S 2.834981 2.326024 2.730083 3.042545 2.944887 14 O 2.897483 2.871521 2.945688 2.498428 1.917805 15 O 3.937202 2.994116 3.050588 3.642131 4.025444 16 H 4.886004 4.232319 2.789072 2.135785 3.467678 17 H 4.831272 4.640766 3.495983 2.135894 2.722706 18 H 4.574640 3.466961 2.138102 2.778993 4.232266 19 H 4.031907 2.729059 2.134574 3.488873 4.645625 6 7 8 9 10 6 C 0.000000 7 H 2.164653 0.000000 8 H 3.411231 2.493356 0.000000 9 C 4.204012 4.514371 2.668781 0.000000 10 C 3.658673 5.262031 4.664073 2.975969 0.000000 11 H 2.167251 4.296889 4.908646 4.668914 2.688247 12 H 1.084440 2.494142 4.306589 5.277405 4.507273 13 S 3.136006 3.525178 2.797055 3.636072 4.105414 14 O 2.483046 3.739038 3.717772 4.085367 3.439745 15 O 4.401709 4.617143 3.114241 3.441125 4.452585 16 H 4.575585 5.947038 4.959221 2.746673 1.081561 17 H 4.021666 5.889148 5.604562 4.056531 1.080623 18 H 4.902017 5.488853 3.747670 1.079602 2.745488 19 H 4.855283 4.696934 2.483634 1.080035 4.055995 11 12 13 14 15 11 H 0.000000 12 H 2.513272 0.000000 13 S 3.630350 3.939158 0.000000 14 O 2.297267 3.155689 1.471520 0.000000 15 O 4.694851 5.295066 1.426310 2.633804 0.000000 16 H 3.767799 5.483272 4.682635 4.266153 4.732001 17 H 2.505466 4.681722 4.739988 3.790615 5.197638 18 H 4.965469 5.958946 4.380637 4.646607 4.060926 19 H 5.607431 5.909327 4.032375 4.775942 3.648670 16 17 18 19 16 H 0.000000 17 H 1.803817 0.000000 18 H 2.141729 3.774818 0.000000 19 H 3.774668 5.136547 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 -0.217020 1.282742 1.585688 2 6 0 -0.270136 -0.097479 1.456699 3 6 0 0.776074 -0.800512 0.682193 4 6 0 1.419669 0.003936 -0.390066 5 6 0 0.903774 1.391659 -0.536003 6 6 0 0.394548 2.055755 0.577437 7 1 0 -0.747165 1.783653 2.396277 8 1 0 -0.820877 -0.699240 2.180323 9 6 0 1.116759 -2.068227 0.958099 10 6 0 2.405150 -0.446191 -1.178591 11 1 0 1.195815 1.941163 -1.432989 12 1 0 0.330822 3.138072 0.600661 13 16 0 -1.619860 -0.122914 -0.437499 14 8 0 -0.794727 0.815284 -1.214874 15 8 0 -1.883559 -1.511051 -0.632179 16 1 0 2.824815 -1.439836 -1.099056 17 1 0 2.860939 0.144806 -1.960080 18 1 0 1.879766 -2.613300 0.423070 19 1 0 0.647027 -2.652645 1.735455 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954493 1.1016416 0.9364839 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 349.5551795310 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo ts extension.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=1902639. 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) = 0.953540450740E-02 A.U. after 2 cycles NFock= 1 Conv=0.12D-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 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=2.78D-08 Max=2.85D-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 -0.77213 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45401 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02839 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13393 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 0.27505 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005659 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345814 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930422 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.021859 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877246 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.339795 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863393 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 C 0.000000 0.000000 4.358026 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.319868 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856821 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833275 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.830047 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.610821 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.612412 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 0.843402 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 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.838984 Mulliken charges: 1 1 C -0.005659 2 C -0.345814 3 C 0.069578 4 C -0.021859 5 C 0.122754 6 C -0.339795 7 H 0.136607 8 H 0.167765 9 C -0.358026 10 C -0.319868 11 H 0.143179 12 H 0.166725 13 S 1.169953 14 O -0.610821 15 O -0.612412 16 H 0.161126 17 H 0.156598 18 H 0.158952 19 H 0.161016 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130948 2 C -0.178049 3 C 0.069578 4 C -0.021859 5 C 0.265933 6 C -0.173070 9 C -0.038058 10 C -0.002145 13 S 1.169953 14 O -0.610821 15 O -0.612412 APT charges: 1 1 C 0.316028 2 C -0.604820 3 C 0.124559 4 C -0.021293 5 C 0.317526 6 C -0.749242 7 H 0.156108 8 H 0.180114 9 C -0.441904 10 C -0.384204 11 H 0.142622 12 H 0.217135 13 S 1.197291 14 O -0.518508 15 O -0.678078 16 H 0.162699 17 H 0.211953 18 H 0.158401 19 H 0.213620 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472135 2 C -0.424706 3 C 0.124559 4 C -0.021293 5 C 0.460147 6 C -0.532107 9 C -0.069884 10 C -0.009552 13 S 1.197291 14 O -0.518508 15 O -0.678078 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6160 Y= 1.0778 Z= 1.4842 Tot= 1.9349 N-N= 3.495551795310D+02 E-N=-6.274440666171D+02 KE=-3.453930890675D+01 Exact polarizability: 93.847 11.205 130.080 -19.073 -6.226 92.218 Approx polarizability: 69.749 17.916 123.296 -17.776 -5.510 75.227 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 --- -482.8589 -1.4281 -1.1249 -0.0604 0.0477 0.4638 Low frequencies --- 1.7707 53.3895 97.5920 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9042214 14.0319323 46.6114158 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 -- -482.8589 53.3895 97.5920 Red. masses -- 9.3147 4.0847 6.4757 Frc consts -- 1.2796 0.0069 0.0363 IR Inten -- 36.8325 0.2384 1.9942 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 0.01 0.02 0.00 0.01 0.01 0.07 0.11 -0.02 0.01 4 6 0.02 0.04 0.02 -0.07 -0.04 -0.02 0.06 0.00 0.00 5 6 0.45 0.19 0.24 0.02 0.00 0.06 0.02 -0.01 0.03 6 6 0.07 0.02 -0.07 0.02 -0.01 0.07 -0.05 -0.06 0.03 7 1 -0.22 0.06 -0.16 -0.07 -0.02 0.01 -0.13 -0.16 -0.03 8 1 0.11 -0.02 0.13 -0.08 -0.02 -0.03 -0.04 -0.16 -0.13 9 6 -0.01 0.00 -0.02 0.15 0.08 0.21 0.32 0.06 0.14 10 6 -0.02 -0.02 -0.01 -0.25 -0.14 -0.19 0.07 0.05 -0.02 11 1 0.31 0.08 0.14 0.06 0.03 0.08 0.03 0.03 0.06 12 1 -0.28 0.01 -0.07 0.07 -0.01 0.10 -0.07 -0.07 0.07 13 16 -0.07 -0.02 -0.13 0.02 0.01 -0.04 -0.03 0.06 -0.05 14 8 -0.36 -0.13 -0.14 0.00 0.09 0.02 0.10 -0.09 -0.08 15 8 -0.04 -0.01 0.01 0.13 0.00 -0.14 -0.41 0.12 0.07 16 1 -0.11 -0.06 -0.09 -0.35 -0.19 -0.28 0.10 0.06 -0.04 17 1 0.03 0.00 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 0.16 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 -- 146.6836 181.2418 222.1956 Red. masses -- 6.8151 10.3113 5.5515 Frc consts -- 0.0864 0.1996 0.1615 IR Inten -- 5.2143 0.3194 14.9085 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 -0.04 0.01 0.02 0.10 0.08 0.06 -0.05 0.12 4 6 0.01 -0.07 -0.03 -0.01 0.07 0.04 -0.08 -0.05 0.04 5 6 -0.04 -0.09 -0.12 -0.04 0.06 0.00 -0.22 -0.10 -0.07 6 6 0.08 -0.05 -0.10 0.03 0.12 0.01 -0.22 -0.05 -0.09 7 1 0.18 0.04 -0.03 0.20 0.18 0.12 0.07 0.00 0.10 8 1 0.07 0.03 0.04 0.18 0.20 0.24 0.30 -0.02 0.34 9 6 0.14 0.02 0.13 -0.12 0.04 -0.03 0.03 -0.10 -0.01 10 6 0.20 0.00 0.17 -0.11 0.03 -0.06 -0.06 0.00 0.04 11 1 -0.12 -0.16 -0.19 -0.07 0.04 -0.02 -0.19 -0.12 -0.08 12 1 0.10 -0.04 -0.13 0.04 0.12 -0.03 -0.38 -0.06 -0.21 13 16 -0.14 0.01 0.08 0.14 -0.21 0.03 0.05 0.10 -0.05 14 8 -0.25 0.14 0.13 0.14 -0.14 0.12 0.04 0.03 -0.16 15 8 0.00 0.03 -0.33 -0.39 -0.03 -0.39 0.05 0.11 -0.04 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 -- 252.8223 296.5431 327.8694 Red. masses -- 4.6268 11.4254 3.0707 Frc consts -- 0.1742 0.5920 0.1945 IR Inten -- 13.9141 40.5880 16.2822 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 -0.10 -0.01 -0.03 0.02 -0.02 0.01 -0.02 0.06 0.02 4 6 -0.13 -0.01 -0.05 -0.03 -0.01 -0.02 -0.01 0.05 0.02 5 6 -0.13 0.00 -0.03 -0.01 0.00 -0.05 -0.03 0.03 -0.01 6 6 0.18 -0.01 0.12 -0.07 0.00 -0.07 0.02 0.03 0.03 7 1 0.47 0.01 0.30 -0.29 -0.01 -0.22 0.05 0.05 0.04 8 1 -0.10 0.04 -0.03 0.02 -0.02 0.00 0.00 0.03 0.04 9 6 0.00 0.04 0.10 0.04 -0.03 -0.06 0.16 0.06 -0.20 10 6 0.00 0.11 0.05 0.00 -0.15 0.10 -0.04 -0.19 0.12 11 1 -0.21 0.01 -0.05 0.11 0.00 -0.01 -0.04 0.03 -0.02 12 1 0.38 -0.01 0.24 -0.13 0.00 -0.10 0.06 0.03 0.04 13 16 -0.01 -0.05 -0.17 0.27 -0.12 -0.13 -0.09 0.00 -0.06 14 8 -0.04 0.03 -0.08 -0.21 0.50 0.21 0.08 -0.03 0.07 15 8 -0.02 -0.07 0.10 -0.20 -0.04 0.21 0.02 -0.03 0.01 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 0.19 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 -- 335.0010 401.4617 427.4583 Red. masses -- 7.2763 2.5835 3.0203 Frc consts -- 0.4811 0.2453 0.3251 IR Inten -- 72.0588 0.0323 2.6803 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 -0.16 0.00 -0.11 -0.06 -0.07 0.11 0.17 0.04 0.16 4 6 -0.15 0.04 -0.07 -0.11 -0.08 0.06 0.14 0.07 0.18 5 6 0.01 0.09 -0.01 0.02 -0.06 0.00 -0.05 -0.02 -0.01 6 6 -0.01 -0.02 0.03 0.16 0.02 0.00 0.05 0.01 0.03 7 1 0.19 -0.05 0.16 -0.27 0.14 -0.28 0.11 -0.02 0.05 8 1 -0.15 -0.05 -0.07 -0.09 0.11 0.07 -0.17 0.00 -0.19 9 6 0.08 0.08 -0.06 0.10 -0.07 -0.07 -0.01 -0.05 -0.04 10 6 -0.03 -0.11 0.16 -0.06 0.13 0.02 -0.06 -0.02 -0.01 11 1 -0.01 0.11 0.01 0.07 -0.12 -0.03 -0.16 -0.08 -0.08 12 1 0.00 -0.02 0.12 0.40 0.03 0.05 0.10 0.02 0.05 13 16 0.21 0.01 0.19 0.02 0.00 0.02 0.00 -0.01 0.00 14 8 -0.16 -0.08 -0.30 -0.01 -0.01 -0.02 -0.12 0.02 -0.12 15 8 -0.01 0.08 -0.07 0.00 0.01 -0.01 -0.02 -0.01 0.00 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 -- 455.3250 490.9856 550.0975 Red. masses -- 2.7440 3.6158 3.3717 Frc consts -- 0.3352 0.5136 0.6012 IR Inten -- 7.1845 3.2501 3.2718 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 -0.09 -0.13 -0.01 0.12 -0.11 -0.04 -0.06 0.06 0.01 4 6 -0.02 0.00 0.13 -0.12 0.12 -0.01 -0.07 0.10 0.01 5 6 0.08 0.04 0.03 -0.07 0.17 -0.01 0.08 0.10 -0.17 6 6 -0.11 0.10 -0.12 0.06 0.17 0.05 0.06 -0.12 -0.10 7 1 0.42 -0.03 0.17 -0.21 -0.17 -0.21 0.08 -0.03 -0.13 8 1 -0.08 0.10 -0.02 0.16 -0.03 -0.05 -0.02 -0.13 0.17 9 6 0.07 -0.09 0.01 -0.01 -0.14 0.08 -0.05 0.07 0.02 10 6 -0.08 0.06 0.03 -0.10 -0.01 0.12 -0.07 0.06 0.04 11 1 0.16 -0.07 -0.01 -0.09 0.14 -0.03 0.10 0.10 -0.16 12 1 -0.42 0.08 -0.26 0.19 0.16 0.26 0.00 -0.13 0.07 13 16 0.00 0.00 -0.01 -0.02 0.00 0.01 0.01 0.01 0.00 14 8 0.02 0.01 0.05 0.03 -0.03 -0.01 0.06 -0.02 0.08 15 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.02 0.00 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 -- 596.8241 603.7365 720.9651 Red. masses -- 1.1845 1.4057 3.5496 Frc consts -- 0.2486 0.3019 1.0871 IR Inten -- 5.4560 5.3281 5.5915 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 0.02 0.02 0.04 -0.04 -0.05 -0.06 0.22 0.08 0.20 4 6 0.00 0.01 0.01 -0.05 -0.06 -0.07 -0.24 -0.09 -0.20 5 6 0.05 0.02 0.00 0.02 0.00 0.07 0.07 0.03 -0.02 6 6 -0.02 -0.02 -0.02 -0.04 0.05 0.02 -0.04 -0.05 -0.02 7 1 0.11 -0.02 0.05 0.01 0.00 0.07 0.06 0.02 0.09 8 1 -0.15 -0.03 -0.12 0.08 0.05 0.02 -0.27 -0.03 -0.31 9 6 -0.01 0.00 0.00 0.02 -0.02 0.00 -0.01 -0.03 -0.01 10 6 -0.01 0.01 0.01 0.02 -0.01 0.00 0.00 0.03 0.03 11 1 0.08 0.02 0.01 0.13 0.04 0.13 0.32 0.15 0.14 12 1 -0.13 -0.02 -0.04 -0.03 0.05 -0.02 -0.10 -0.05 -0.05 13 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 8 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 -0.02 0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 779.3135 823.6086 840.7432 Red. masses -- 1.4031 5.1095 2.8436 Frc consts -- 0.5021 2.0421 1.1842 IR Inten -- 112.2731 0.7732 1.6250 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 0.01 0.02 0.01 0.00 0.12 0.12 -0.04 -0.10 0.09 4 6 0.01 0.00 0.02 -0.02 -0.14 -0.10 0.09 0.04 -0.10 5 6 0.03 0.00 -0.01 -0.08 -0.03 0.18 -0.01 0.15 -0.07 6 6 -0.06 -0.01 -0.02 0.00 0.30 0.04 -0.06 0.05 -0.02 7 1 0.35 -0.04 0.23 0.13 -0.26 -0.14 0.22 0.12 0.13 8 1 0.37 0.03 0.33 0.05 -0.03 0.30 -0.28 0.10 0.06 9 6 0.00 0.01 0.00 -0.06 0.12 0.00 0.00 -0.15 0.07 10 6 0.00 0.00 0.01 0.10 -0.08 -0.06 0.12 -0.01 -0.12 11 1 0.49 0.12 0.21 -0.19 -0.15 0.06 -0.17 0.21 -0.08 12 1 0.44 0.01 0.22 -0.25 0.26 0.07 0.30 0.07 0.31 13 16 -0.03 -0.01 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 14 8 0.02 0.07 -0.08 0.00 0.01 -0.03 -0.03 -0.04 0.03 15 8 -0.02 -0.06 0.00 0.00 0.00 0.00 0.01 0.03 0.00 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 916.8139 947.1543 Red. masses -- 2.6350 1.4186 1.5576 Frc consts -- 1.1379 0.7026 0.8233 IR Inten -- 6.6295 2.7862 7.9032 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 -0.03 -0.04 0.03 0.03 0.00 0.03 0.00 0.00 0.01 4 6 0.01 0.03 -0.05 -0.02 0.01 -0.02 0.00 -0.04 0.00 5 6 0.02 0.06 -0.04 0.03 0.00 0.01 0.03 0.12 -0.07 6 6 0.09 -0.02 0.07 0.08 -0.04 0.05 -0.02 -0.01 0.02 7 1 -0.38 0.10 -0.27 0.28 0.01 0.21 -0.06 -0.08 0.06 8 1 -0.03 0.06 0.10 0.56 0.07 0.47 0.18 -0.02 0.04 9 6 0.00 -0.05 0.03 0.01 -0.02 0.01 -0.02 0.00 0.03 10 6 0.03 0.01 -0.03 -0.01 0.03 -0.01 0.01 -0.13 0.06 11 1 0.06 0.17 0.04 -0.26 -0.04 -0.10 -0.29 0.09 -0.18 12 1 -0.68 -0.04 -0.28 -0.35 -0.05 -0.21 -0.06 -0.01 0.19 13 16 -0.05 -0.01 0.05 0.01 0.00 -0.02 0.00 0.00 0.00 14 8 0.10 0.14 -0.13 -0.02 -0.03 0.02 0.01 0.01 0.00 15 8 -0.04 -0.14 -0.01 0.01 0.04 0.01 0.00 -0.01 0.00 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 -- 949.8967 980.5329 989.3842 Red. masses -- 1.5537 1.5750 1.5624 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4820 2.6627 47.8412 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 0.03 -0.02 -0.02 -0.01 0.01 -0.01 -0.01 0.00 -0.01 4 6 -0.01 -0.01 -0.01 -0.02 0.00 0.00 0.03 0.01 0.01 5 6 0.01 0.03 0.00 0.04 -0.02 0.03 -0.12 0.01 -0.06 6 6 0.02 0.03 0.00 0.03 0.00 0.01 0.10 0.01 0.05 7 1 0.23 0.15 0.10 0.52 -0.09 0.39 0.24 -0.01 0.14 8 1 -0.19 0.03 0.02 -0.31 -0.12 -0.39 -0.16 -0.01 -0.14 9 6 0.11 -0.03 -0.10 -0.04 0.01 0.02 -0.01 -0.01 0.00 10 6 0.01 -0.05 0.01 -0.02 0.02 0.00 0.02 -0.04 0.02 11 1 -0.16 -0.02 -0.09 -0.31 -0.15 -0.18 0.63 0.27 0.35 12 1 -0.06 0.03 -0.04 -0.05 0.00 -0.08 -0.39 -0.01 -0.15 13 16 0.00 0.00 0.01 -0.01 0.01 0.02 0.00 -0.01 -0.01 14 8 0.01 0.02 -0.01 0.04 0.04 -0.03 -0.04 -0.04 0.02 15 8 0.00 -0.02 0.00 -0.01 -0.05 -0.01 0.01 0.05 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 -- 1028.5594 1039.6154 1138.6136 Red. masses -- 1.3860 1.3606 1.5365 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0533 102.9167 7.8852 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 0.04 0.02 0.04 -0.01 0.00 -0.01 -0.03 0.00 0.04 4 6 -0.02 -0.01 -0.02 -0.04 -0.02 -0.03 0.01 0.02 -0.01 5 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.06 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 0.02 7 1 -0.03 0.01 -0.02 0.02 0.00 0.01 0.11 0.05 -0.10 8 1 0.06 0.01 0.06 -0.03 -0.01 -0.03 -0.27 0.59 0.16 9 6 -0.11 -0.05 -0.11 0.04 0.02 0.04 0.01 0.01 -0.02 10 6 0.04 0.02 0.04 0.11 0.06 0.11 0.00 0.00 0.00 11 1 -0.04 -0.01 -0.02 -0.06 -0.01 -0.02 -0.33 0.47 0.25 12 1 0.02 0.00 0.01 0.01 0.00 -0.01 -0.08 -0.12 0.23 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 15 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 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 0.43 -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 -- 1146.1807 1168.0675 1182.6649 Red. masses -- 1.4809 9.6138 1.0942 Frc consts -- 1.1463 7.7283 0.9017 IR Inten -- 31.9818 180.9558 7.8252 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 -0.06 0.00 0.06 -0.01 0.00 0.02 0.04 0.00 -0.04 4 6 0.00 -0.09 0.04 0.01 -0.04 0.03 0.00 -0.03 0.01 5 6 0.02 0.04 -0.08 -0.09 0.00 -0.02 -0.02 0.00 0.03 6 6 0.00 0.02 0.03 0.03 -0.02 0.00 -0.01 -0.02 0.00 7 1 -0.14 -0.44 0.20 0.02 -0.03 0.00 0.21 0.62 -0.26 8 1 -0.07 0.23 0.05 0.02 0.24 0.15 0.09 -0.17 -0.09 9 6 0.03 0.03 -0.04 0.00 0.01 -0.03 -0.01 0.00 0.01 10 6 0.02 0.04 -0.04 0.01 0.01 -0.02 0.00 0.01 0.00 11 1 0.20 -0.34 -0.24 0.24 -0.10 0.03 0.07 -0.20 -0.07 12 1 -0.28 -0.01 0.47 -0.31 -0.05 0.52 -0.28 -0.05 0.56 13 16 -0.01 -0.03 0.00 0.12 0.32 -0.03 -0.01 -0.01 0.00 14 8 0.00 0.01 -0.01 -0.12 -0.15 0.13 0.01 0.01 -0.01 15 8 0.01 0.04 0.01 -0.10 -0.49 -0.07 0.00 0.02 0.00 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 -0.12 0.18 0.02 0.00 0.10 0.06 0.03 -0.05 -0.01 34 35 36 A A A Frequencies -- 1243.9420 1305.8631 1328.8542 Red. masses -- 1.3948 1.3363 1.2510 Frc consts -- 1.2717 1.3426 1.3015 IR Inten -- 0.6712 15.7693 19.1365 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 -0.08 0.00 0.08 -0.03 -0.02 0.04 -0.06 0.03 0.05 4 6 0.01 -0.11 0.06 -0.02 -0.04 0.04 -0.02 0.08 -0.02 5 6 0.01 0.02 -0.04 -0.02 0.09 0.00 -0.01 -0.01 0.04 6 6 0.00 0.02 -0.01 -0.02 -0.01 0.05 -0.01 -0.04 0.01 7 1 0.02 0.04 -0.02 0.13 0.39 -0.15 0.02 -0.01 -0.03 8 1 0.30 -0.56 -0.27 -0.05 0.17 0.06 0.09 -0.11 -0.08 9 6 0.02 0.02 -0.03 0.01 0.00 -0.01 0.00 0.03 -0.02 10 6 0.01 0.03 -0.03 0.00 0.01 0.00 -0.02 0.00 0.02 11 1 -0.25 0.55 0.21 0.07 -0.14 -0.10 0.06 -0.16 -0.04 12 1 -0.02 0.02 0.02 0.19 0.01 -0.40 0.02 -0.03 -0.02 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 1344.5205 1371.1286 1433.9649 Red. masses -- 1.3758 2.4255 4.2648 Frc consts -- 1.4654 2.6866 5.1668 IR Inten -- 4.7696 26.3521 10.1698 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 -0.18 2 6 0.05 -0.03 -0.04 0.04 0.04 -0.04 -0.11 0.25 0.11 3 6 -0.05 0.03 0.04 -0.15 -0.03 0.17 0.09 0.00 -0.09 4 6 0.03 -0.06 0.00 0.02 0.19 -0.12 0.00 -0.12 0.05 5 6 -0.02 0.08 -0.01 -0.01 -0.03 0.06 -0.12 0.23 0.12 6 6 -0.02 0.00 0.05 -0.01 -0.05 0.02 -0.04 -0.21 0.04 7 1 0.09 0.26 -0.11 0.03 0.00 -0.04 -0.05 -0.47 0.03 8 1 -0.05 0.13 0.04 0.22 -0.33 -0.18 0.17 -0.31 -0.20 9 6 -0.01 0.05 -0.02 0.04 -0.07 -0.01 0.01 -0.03 0.01 10 6 0.04 -0.01 -0.04 0.05 -0.06 -0.02 0.02 0.00 -0.02 11 1 0.08 -0.13 -0.09 0.17 -0.35 -0.10 0.09 -0.31 -0.10 12 1 0.13 0.02 -0.27 0.00 -0.04 0.03 0.19 -0.15 -0.34 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 1491.2137 1600.3671 1761.1692 Red. masses -- 9.7042 8.6313 9.9172 Frc consts -- 12.7142 13.0247 18.1234 IR Inten -- 233.3261 50.8495 3.2543 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 0.02 0.02 -0.07 -0.02 -0.01 0.03 -0.15 0.63 -0.15 4 6 -0.03 0.01 0.01 -0.01 -0.03 0.02 -0.17 0.01 0.17 5 6 0.21 -0.11 -0.22 -0.16 0.22 0.26 -0.01 -0.02 0.01 6 6 -0.26 -0.06 0.51 0.13 -0.21 -0.28 0.01 0.00 -0.02 7 1 -0.06 0.01 -0.09 -0.18 -0.20 0.21 0.00 0.00 -0.03 8 1 -0.07 -0.28 -0.12 -0.13 -0.02 0.12 -0.06 0.12 0.03 9 6 -0.01 -0.01 0.02 -0.02 0.06 -0.01 0.13 -0.49 0.11 10 6 -0.02 0.02 0.02 0.04 -0.02 -0.03 0.12 -0.05 -0.10 11 1 0.09 -0.15 -0.24 0.01 -0.16 0.07 -0.04 0.02 0.04 12 1 -0.07 0.00 -0.07 -0.13 -0.15 0.28 -0.01 -0.01 0.00 13 16 0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.09 -0.07 0.02 0.01 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 1767.6339 2723.0419 2728.1415 Red. masses -- 9.8020 1.0946 1.0950 Frc consts -- 18.0446 4.7818 4.8015 IR Inten -- 3.6777 37.0536 40.8704 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 -0.10 0.20 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.48 -0.24 -0.38 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.03 0.06 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.02 0.03 8 1 -0.04 0.01 0.03 -0.01 -0.01 0.01 0.06 0.07 -0.08 9 6 0.05 -0.17 0.03 -0.01 0.00 0.01 0.06 0.00 -0.06 10 6 -0.39 0.18 0.31 0.00 -0.08 0.04 0.00 -0.01 0.00 11 1 0.07 -0.09 -0.03 -0.04 -0.08 0.13 0.00 0.00 0.00 12 1 0.01 0.02 0.01 0.00 0.02 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 2736.1403 2743.3526 2753.0338 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7335 4.7445 4.7933 IR Inten -- 96.1801 23.7451 127.2228 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 7 1 0.02 -0.02 -0.02 -0.39 0.37 0.61 -0.25 0.25 0.40 8 1 -0.05 -0.06 0.07 0.28 0.30 -0.36 -0.41 -0.45 0.53 9 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.26 -0.49 0.80 -0.03 -0.05 0.09 0.01 0.02 -0.03 12 1 -0.01 0.14 0.00 0.01 -0.10 0.00 0.01 -0.23 -0.01 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 2771.0392 2779.5117 2788.2662 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3865 220.5186 122.7576 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 7 1 -0.10 0.10 0.16 0.01 -0.01 -0.01 -0.02 0.02 0.04 8 1 -0.05 -0.06 0.07 0.00 0.00 0.00 -0.03 -0.04 0.05 9 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.05 -0.01 10 6 0.01 0.00 -0.01 0.04 -0.02 -0.04 -0.02 0.01 0.02 11 1 0.04 0.07 -0.11 -0.01 -0.02 0.04 0.01 0.02 -0.03 12 1 -0.05 0.94 0.03 0.01 -0.13 0.00 0.00 0.08 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 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 -- 1393.139161638.228921927.14607 X 0.99026 -0.11587 -0.07725 Y 0.11436 0.99315 -0.02380 Z 0.07948 0.01473 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) 0.06217 0.05287 0.04494 Rotational constants (GHZ): 1.29545 1.10164 0.93648 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.0 (Joules/Mol) 82.36998 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.82 140.41 211.04 260.77 319.69 (Kelvin) 363.75 426.66 471.73 481.99 577.61 615.02 655.11 706.42 791.47 858.70 868.64 1037.31 1121.26 1184.99 1209.64 1231.76 1319.09 1362.74 1366.69 1410.77 1423.50 1479.87 1495.77 1638.21 1649.10 1680.59 1701.59 1789.75 1878.84 1911.92 1934.46 1972.75 2063.15 2145.52 2302.57 2533.93 2543.23 3917.84 3925.18 3936.69 3947.07 3961.00 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 38.811 98.802 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 27.672 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 0.115975D-43 -43.935634 -101.165537 Total V=0 0.276638D+17 16.441911 37.858900 Vib (Bot) 0.180453D-57 -57.743637 -132.959637 Vib (Bot) 1 0.387066D+01 0.587785 1.353426 Vib (Bot) 2 0.210388D+01 0.323022 0.743785 Vib (Bot) 3 0.138367D+01 0.141031 0.324736 Vib (Bot) 4 0.110772D+01 0.044428 0.102300 Vib (Bot) 5 0.889401D+00 -0.050902 -0.117207 Vib (Bot) 6 0.770935D+00 -0.112982 -0.260151 Vib (Bot) 7 0.642555D+00 -0.192090 -0.442303 Vib (Bot) 8 0.570625D+00 -0.243649 -0.561023 Vib (Bot) 9 0.556024D+00 -0.254906 -0.586943 Vib (Bot) 10 0.443493D+00 -0.353113 -0.813073 Vib (Bot) 11 0.408423D+00 -0.388890 -0.895452 Vib (Bot) 12 0.374994D+00 -0.425976 -0.980846 Vib (Bot) 13 0.337410D+00 -0.471842 -1.086457 Vib (Bot) 14 0.285255D+00 -0.544767 -1.254373 Vib (Bot) 15 0.251007D+00 -0.600313 -1.382272 Vib (Bot) 16 0.246375D+00 -0.608403 -1.400900 Vib (V=0) 0.430436D+03 2.633909 6.064799 Vib (V=0) 1 0.440282D+01 0.643731 1.482246 Vib (V=0) 2 0.266248D+01 0.425287 0.979258 Vib (V=0) 3 0.197123D+01 0.294738 0.678660 Vib (V=0) 4 0.171533D+01 0.234348 0.539607 Vib (V=0) 5 0.152031D+01 0.181932 0.418915 Vib (V=0) 6 0.141888D+01 0.151946 0.349868 Vib (V=0) 7 0.131417D+01 0.118652 0.273207 Vib (V=0) 8 0.125869D+01 0.099919 0.230073 Vib (V=0) 9 0.124777D+01 0.096135 0.221360 Vib (V=0) 10 0.116835D+01 0.067571 0.155589 Vib (V=0) 11 0.114561D+01 0.059036 0.135935 Vib (V=0) 12 0.112500D+01 0.051151 0.117780 Vib (V=0) 13 0.110320D+01 0.042653 0.098211 Vib (V=0) 14 0.107565D+01 0.031670 0.072923 Vib (V=0) 15 0.105947D+01 0.025088 0.057767 Vib (V=0) 16 0.105741D+01 0.024241 0.055818 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750738D+06 5.875488 13.528812 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001798 -0.000006600 -0.000004369 2 6 0.000000111 0.000008088 -0.000004711 3 6 0.000000039 -0.000002003 0.000002619 4 6 -0.000003427 0.000003105 -0.000003996 5 6 0.000005109 0.000006611 -0.000007006 6 6 0.000007146 -0.000004522 0.000008836 7 1 -0.000000368 0.000000076 0.000000219 8 1 -0.000000992 -0.000000214 0.000000921 9 6 0.000000994 0.000000524 -0.000001474 10 6 -0.000000542 -0.000000244 0.000001778 11 1 -0.000007335 -0.000002370 0.000000416 12 1 -0.000000443 0.000000098 0.000000481 13 16 0.000015564 0.000003653 0.000005744 14 8 -0.000009081 -0.000006371 -0.000003258 15 8 -0.000005047 0.000000200 0.000003796 16 1 0.000000059 0.000000095 -0.000000037 17 1 -0.000000014 -0.000000047 0.000000022 18 1 0.000000130 0.000000001 0.000000004 19 1 -0.000000103 -0.000000080 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015564 RMS 0.000004192 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013705 RMS 0.000003364 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 --- -0.07497 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04214 0.04429 0.04713 Eigenvalues --- 0.05445 0.07219 0.07904 0.08496 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14735 0.15125 0.16088 Eigenvalues --- 0.18493 0.22372 0.25907 0.26451 0.26828 Eigenvalues --- 0.26897 0.27044 0.27599 0.27924 0.28068 Eigenvalues --- 0.28527 0.36632 0.37091 0.39171 0.44803 Eigenvalues --- 0.50192 0.53859 0.62495 0.75610 0.76644 Eigenvalues --- 0.81661 Eigenvectors required to have negative eigenvalues: R12 R18 D9 D1 R2 1 0.76458 -0.23253 0.18914 -0.18349 0.16938 D3 R10 R1 D31 D10 1 -0.16462 -0.16226 -0.15560 0.15017 0.14113 Angle between quadratic step and forces= 73.76 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018221 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 2.62153 0.00001 0.00000 0.00000 0.00000 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 2.79569 0.00000 0.00000 -0.00001 -0.00001 2.79568 R5 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R6 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R7 2.53483 0.00000 0.00000 0.00000 0.00000 2.53484 R8 2.81133 0.00000 0.00000 0.00000 0.00000 2.81132 R9 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R10 2.63214 0.00001 0.00000 0.00000 0.00000 2.63214 R11 2.06303 0.00000 0.00000 0.00001 0.00001 2.06304 R12 3.62413 0.00000 0.00000 0.00012 0.00012 3.62425 R13 2.04930 0.00000 0.00000 0.00000 0.00000 2.04929 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 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 2.78077 0.00001 0.00000 0.00002 0.00002 2.78079 R19 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 A1 2.08929 0.00000 0.00000 0.00001 0.00001 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 2.08794 0.00000 0.00000 0.00004 0.00004 2.08798 A5 2.10214 0.00000 0.00000 -0.00001 -0.00001 2.10212 A6 2.02900 0.00000 0.00000 -0.00001 -0.00001 2.02899 A7 2.01142 0.00000 0.00000 0.00001 0.00001 2.01144 A8 2.11887 0.00000 0.00000 0.00000 0.00000 2.11887 A9 2.15278 0.00000 0.00000 -0.00001 -0.00001 2.15277 A10 2.01008 0.00000 0.00000 -0.00001 -0.00001 2.01007 A11 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A12 2.10674 0.00000 0.00000 0.00000 0.00000 2.10675 A13 2.08645 0.00000 0.00000 0.00001 0.00001 2.08647 A14 2.04581 0.00000 0.00000 -0.00002 -0.00002 2.04579 A15 1.63234 0.00000 0.00000 0.00002 0.00002 1.63235 A16 2.11136 0.00000 0.00000 -0.00001 -0.00001 2.11134 A17 1.67345 -0.00001 0.00000 -0.00005 -0.00005 1.67340 A18 1.66830 0.00001 0.00000 0.00011 0.00011 1.66841 A19 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A20 2.10175 0.00000 0.00000 0.00000 0.00000 2.10176 A21 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A22 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A23 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A26 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.28111 0.00000 0.00000 -0.00003 -0.00003 2.28108 A29 2.09581 -0.00001 0.00000 0.00002 0.00002 2.09583 D1 0.49165 0.00000 0.00000 -0.00009 -0.00009 0.49156 D2 -3.04091 0.00000 0.00000 -0.00004 -0.00004 -3.04095 D3 -2.77938 0.00000 0.00000 -0.00007 -0.00007 -2.77944 D4 -0.02875 0.00000 0.00000 -0.00002 -0.00002 -0.02877 D5 0.02237 0.00000 0.00000 -0.00004 -0.00004 0.02233 D6 3.00285 0.00000 0.00000 -0.00001 -0.00001 3.00284 D7 -2.99125 0.00000 0.00000 -0.00006 -0.00006 -2.99131 D8 -0.01078 0.00000 0.00000 -0.00003 -0.00003 -0.01080 D9 -0.47646 0.00000 0.00000 0.00021 0.00021 -0.47625 D10 2.64937 0.00000 0.00000 0.00026 0.00026 2.64963 D11 3.04019 0.00000 0.00000 0.00016 0.00016 3.04035 D12 -0.11717 0.00000 0.00000 0.00021 0.00021 -0.11695 D13 -0.01275 0.00000 0.00000 -0.00019 -0.00019 -0.01294 D14 3.11627 0.00000 0.00000 -0.00025 -0.00025 3.11602 D15 -3.13824 0.00000 0.00000 -0.00025 -0.00025 -3.13848 D16 -0.00921 0.00000 0.00000 -0.00031 -0.00031 -0.00952 D17 -3.13204 0.00000 0.00000 -0.00004 -0.00004 -3.13208 D18 0.01989 0.00000 0.00000 -0.00003 -0.00003 0.01985 D19 -0.00752 0.00000 0.00000 0.00002 0.00002 -0.00750 D20 -3.13878 0.00000 0.00000 0.00002 0.00002 -3.13875 D21 0.51188 0.00000 0.00000 0.00007 0.00007 0.51195 D22 -2.92510 0.00000 0.00000 -0.00001 -0.00001 -2.92510 D23 -1.21246 0.00001 0.00000 0.00012 0.00012 -1.21234 D24 -2.61761 0.00000 0.00000 0.00013 0.00013 -2.61748 D25 0.22860 0.00000 0.00000 0.00005 0.00005 0.22865 D26 1.94124 0.00001 0.00000 0.00018 0.00018 1.94142 D27 -0.00614 0.00000 0.00000 0.00002 0.00002 -0.00612 D28 3.13335 0.00000 0.00000 0.00001 0.00001 3.13336 D29 3.12222 0.00000 0.00000 -0.00004 -0.00004 3.12218 D30 -0.02148 0.00000 0.00000 -0.00005 -0.00005 -0.02153 D31 -0.53186 0.00000 0.00000 0.00005 0.00005 -0.53181 D32 2.77176 0.00000 0.00000 0.00001 0.00001 2.77177 D33 2.91644 0.00000 0.00000 0.00013 0.00013 2.91657 D34 -0.06312 0.00000 0.00000 0.00010 0.00010 -0.06303 D35 1.16875 0.00000 0.00000 0.00004 0.00004 1.16880 D36 -1.81081 0.00000 0.00000 0.00000 0.00000 -1.81080 D37 0.97743 0.00001 0.00000 0.00007 0.00007 0.97750 D38 -1.12044 0.00001 0.00000 0.00006 0.00006 -1.12037 D39 3.03349 0.00000 0.00000 0.00007 0.00007 3.03355 D40 -1.84511 0.00001 0.00000 0.00017 0.00017 -1.84495 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000663 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-3.544962D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3873 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4794 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.487 -DE/DX = 0.0 ! ! R7 R(3,9) 1.3414 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4877 -DE/DX = 0.0 ! ! R9 R(4,10) 1.34 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3929 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0917 -DE/DX = 0.0 ! ! R12 R(5,14) 1.9178 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0844 -DE/DX = 0.0 ! ! R14 R(9,18) 1.0796 -DE/DX = 0.0 ! ! R15 R(9,19) 1.08 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0816 -DE/DX = 0.0 ! ! R17 R(10,17) 1.0806 -DE/DX = 0.0 ! ! R18 R(13,14) 1.4715 -DE/DX = 0.0 ! ! R19 R(13,15) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7075 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.5007 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.3793 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6303 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.4435 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.253 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2461 -DE/DX = 0.0 ! ! A8 A(2,3,9) 121.4022 -DE/DX = 0.0 ! ! A9 A(4,3,9) 123.3451 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.169 -DE/DX = 0.0 ! ! A11 A(3,4,10) 124.1196 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.7075 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.5451 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.2165 -DE/DX = 0.0 ! ! A15 A(4,5,14) 93.5261 -DE/DX = 0.0 ! ! A16 A(6,5,11) 120.9719 -DE/DX = 0.0 ! ! A17 A(6,5,14) 95.8816 -DE/DX = 0.0 ! ! A18 A(11,5,14) 95.5864 -DE/DX = 0.0 ! ! A19 A(1,6,5) 117.9562 -DE/DX = 0.0 ! ! A20 A(1,6,12) 120.4215 -DE/DX = 0.0 ! ! A21 A(5,6,12) 120.9609 -DE/DX = 0.0 ! ! A22 A(3,9,18) 123.6917 -DE/DX = 0.0 ! ! A23 A(3,9,19) 123.2968 -DE/DX = 0.0 ! ! A24 A(18,9,19) 113.0091 -DE/DX = 0.0 ! ! A25 A(4,10,16) 123.4154 -DE/DX = 0.0 ! ! A26 A(4,10,17) 123.5074 -DE/DX = 0.0 ! ! A27 A(16,10,17) 113.0771 -DE/DX = 0.0 ! ! A28 A(14,13,15) 130.6979 -DE/DX = 0.0 ! ! A29 A(5,14,13) 120.0812 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 28.1692 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -174.2314 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -159.2466 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -1.6472 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.2819 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 172.0504 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.3859 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.6174 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -27.299 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 151.7977 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 174.1902 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -6.7131 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.7306 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 178.5491 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) -179.8076 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) -0.528 -DE/DX = 0.0 ! ! D17 D(2,3,9,18) -179.4526 -DE/DX = 0.0 ! ! D18 D(2,3,9,19) 1.1394 -DE/DX = 0.0 ! ! D19 D(4,3,9,18) -0.4306 -DE/DX = 0.0 ! ! D20 D(4,3,9,19) -179.8386 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 29.3283 -DE/DX = 0.0 ! ! D22 D(3,4,5,11) -167.5958 -DE/DX = 0.0 ! ! D23 D(3,4,5,14) -69.4689 -DE/DX = 0.0 ! ! D24 D(10,4,5,6) -149.9781 -DE/DX = 0.0 ! ! D25 D(10,4,5,11) 13.0978 -DE/DX = 0.0 ! ! D26 D(10,4,5,14) 111.2247 -DE/DX = 0.0 ! ! D27 D(3,4,10,16) -0.3517 -DE/DX = 0.0 ! ! D28 D(3,4,10,17) 179.5276 -DE/DX = 0.0 ! ! D29 D(5,4,10,16) 178.89 -DE/DX = 0.0 ! ! D30 D(5,4,10,17) -1.2306 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -30.4736 -DE/DX = 0.0 ! ! D32 D(4,5,6,12) 158.8101 -DE/DX = 0.0 ! ! D33 D(11,5,6,1) 167.0995 -DE/DX = 0.0 ! ! D34 D(11,5,6,12) -3.6168 -DE/DX = 0.0 ! ! D35 D(14,5,6,1) 66.9647 -DE/DX = 0.0 ! ! D36 D(14,5,6,12) -103.7516 -DE/DX = 0.0 ! ! D37 D(4,5,14,13) 56.0028 -DE/DX = 0.0 ! ! D38 D(6,5,14,13) -64.1962 -DE/DX = 0.0 ! ! D39 D(11,5,14,13) 173.806 -DE/DX = 0.0 ! ! D40 D(15,13,14,5) -105.7172 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RPM6|ZDO|C8H8O2S1|DP2615|17-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,0.1528460215,-1.3144799958,1.5650736273|C,0. 2941007488,0.0606271351,1.4484690748|C,-0.7133909864,0.8380257778,0.69 39615109|C,-1.4208198908,0.0881101441,-0.377608609|C,-0.9981059433,-1. 3286186547,-0.5431773402|C,-0.5198098861,-2.0357650293,0.5573953581|H, 0.6589896386,-1.8570482499,2.3641096964|H,0.8914959867,0.6178988765,2. 1707085303|C,-0.9675237136,2.1222941505,0.9861283319|C,-2.3843399947,0 .6093494206,-1.1492924772|H,-1.3360543267,-1.8487712049,-1.4415427278| H,-0.5263678569,-3.1201169513,0.5695822944|S,1.6197306416,0.0177693887 ,-0.4623575367|O,0.7260066681,-0.8568402892,-1.2380425288|O,1.97083134 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BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 17 13:11:09 2017.