Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13396. 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\endo 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 0.06425 -1.66594 -1.13557 C -0.7677 -1.57474 -0.05278 C -1.56553 -0.3493 0.19873 C -1.04086 0.90537 -0.40488 C 0.17123 0.75864 -1.23629 C 0.5462 -0.45895 -1.73923 H 0.47596 -2.61754 -1.45984 H -0.99991 -2.44616 0.56149 C -2.69947 -0.4109 0.91213 C -1.62165 2.10318 -0.23511 H 0.6049 1.68006 -1.63063 H 1.30053 -0.53633 -2.52456 S 1.41409 0.36807 0.77934 O 2.76627 0.53092 0.36469 O 0.68957 -0.80638 1.21201 H -2.51511 2.25681 0.35121 H -1.24986 3.01324 -0.68082 H -3.33333 0.44315 1.10347 H -3.07415 -1.32288 1.35463 Add virtual bond connecting atoms O15 and C2 Dist= 3.92D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3685 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.433 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0864 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4837 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0912 calculate D2E/DX2 analytically ! ! R6 R(2,15) 2.077 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4879 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.3411 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4771 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.342 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3697 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0921 calculate D2E/DX2 analytically ! ! R13 R(6,12) 1.0917 calculate D2E/DX2 analytically ! ! R14 R(9,18) 1.0806 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.0807 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0797 calculate D2E/DX2 analytically ! ! R17 R(10,17) 1.0794 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.4237 calculate D2E/DX2 analytically ! ! R19 R(13,15) 1.4462 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.7913 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.6626 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.9864 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.0669 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.4374 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 94.5845 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 116.7263 calculate D2E/DX2 analytically ! ! A8 A(3,2,15) 88.1953 calculate D2E/DX2 analytically ! ! A9 A(8,2,15) 95.8511 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.9813 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 120.4569 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 123.5514 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.717 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 123.2802 calculate D2E/DX2 analytically ! ! A15 A(5,4,10) 120.9975 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.3063 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 116.4421 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 120.5799 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 120.132 calculate D2E/DX2 analytically ! ! A20 A(1,6,12) 118.4069 calculate D2E/DX2 analytically ! ! A21 A(5,6,12) 121.0861 calculate D2E/DX2 analytically ! ! A22 A(3,9,18) 123.6312 calculate D2E/DX2 analytically ! ! A23 A(3,9,19) 123.3474 calculate D2E/DX2 analytically ! ! A24 A(18,9,19) 113.0214 calculate D2E/DX2 analytically ! ! A25 A(4,10,16) 123.6324 calculate D2E/DX2 analytically ! ! A26 A(4,10,17) 123.452 calculate D2E/DX2 analytically ! ! A27 A(16,10,17) 112.9121 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 130.9844 calculate D2E/DX2 analytically ! ! A29 A(2,15,13) 118.0183 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 22.8168 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -167.5607 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -67.8378 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -165.8522 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 3.7704 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,15) 103.4933 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.2097 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 172.8373 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -171.7762 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 1.2709 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -23.6713 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 155.1962 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) 166.2371 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,9) -14.8954 calculate D2E/DX2 analytically ! ! D15 D(15,2,3,4) 70.5942 calculate D2E/DX2 analytically ! ! D16 D(15,2,3,9) -110.5383 calculate D2E/DX2 analytically ! ! D17 D(1,2,15,13) 53.397 calculate D2E/DX2 analytically ! ! D18 D(3,2,15,13) -67.6288 calculate D2E/DX2 analytically ! ! D19 D(8,2,15,13) 175.6866 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 3.0174 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) -177.8119 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,5) -175.8112 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,10) 3.3595 calculate D2E/DX2 analytically ! ! D24 D(2,3,9,18) -178.2866 calculate D2E/DX2 analytically ! ! D25 D(2,3,9,19) 1.6395 calculate D2E/DX2 analytically ! ! D26 D(4,3,9,18) 0.4918 calculate D2E/DX2 analytically ! ! D27 D(4,3,9,19) -179.5821 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 18.595 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,11) -176.0629 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,6) -160.5962 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,11) 4.7459 calculate D2E/DX2 analytically ! ! D32 D(3,4,10,16) -0.0162 calculate D2E/DX2 analytically ! ! D33 D(3,4,10,17) -179.2788 calculate D2E/DX2 analytically ! ! D34 D(5,4,10,16) 179.1122 calculate D2E/DX2 analytically ! ! D35 D(5,4,10,17) -0.1504 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) -20.9171 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,12) 166.2251 calculate D2E/DX2 analytically ! ! D38 D(11,5,6,1) 174.3415 calculate D2E/DX2 analytically ! ! D39 D(11,5,6,12) 1.4838 calculate D2E/DX2 analytically ! ! D40 D(14,13,15,2) -109.5742 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 0.064254 -1.665940 -1.135570 2 6 0 -0.767702 -1.574744 -0.052781 3 6 0 -1.565526 -0.349304 0.198731 4 6 0 -1.040861 0.905370 -0.404884 5 6 0 0.171229 0.758640 -1.236290 6 6 0 0.546196 -0.458949 -1.739228 7 1 0 0.475958 -2.617544 -1.459836 8 1 0 -0.999914 -2.446159 0.561492 9 6 0 -2.699468 -0.410898 0.912129 10 6 0 -1.621646 2.103183 -0.235106 11 1 0 0.604904 1.680059 -1.630632 12 1 0 1.300526 -0.536330 -2.524560 13 16 0 1.414087 0.368074 0.779340 14 8 0 2.766273 0.530920 0.364687 15 8 0 0.689569 -0.806379 1.212013 16 1 0 -2.515114 2.256810 0.351212 17 1 0 -1.249860 3.013240 -0.680822 18 1 0 -3.333330 0.443152 1.103474 19 1 0 -3.074146 -1.322883 1.354629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368539 0.000000 3 C 2.483963 1.483740 0.000000 4 C 2.892545 2.519833 1.487895 0.000000 5 C 2.429028 2.779742 2.510606 1.477135 0.000000 6 C 1.433003 2.411520 2.868288 2.482054 1.369697 7 H 1.086370 2.148005 3.473243 3.978013 3.397271 8 H 2.149701 1.091154 2.201889 3.488310 3.856726 9 C 3.661470 2.453020 1.341102 2.493604 3.771528 10 C 4.226036 3.780160 2.491196 1.341973 2.454499 11 H 3.425361 3.868773 3.489362 2.193432 1.092059 12 H 2.175702 3.386084 3.957973 3.471832 2.147533 13 S 3.102603 3.037626 3.119268 2.778101 2.400000 14 O 3.791816 4.134862 4.423440 3.902143 3.057652 15 O 2.577016 2.076951 2.514182 2.922127 2.951635 16 H 4.924594 4.230540 2.777913 2.138105 3.461375 17 H 4.881436 4.655804 3.489980 2.136104 2.722363 18 H 4.583139 3.462842 2.138148 2.782841 4.225632 19 H 4.020987 2.713655 2.135390 3.492169 4.645219 6 7 8 9 10 6 C 0.000000 7 H 2.177734 0.000000 8 H 3.410685 2.508653 0.000000 9 C 4.191221 4.536390 2.674643 0.000000 10 C 3.677831 5.308971 4.660218 2.966218 0.000000 11 H 2.142567 4.302928 4.940296 4.664398 2.661588 12 H 1.091672 2.478911 4.296881 5.275084 4.554966 13 S 2.789334 3.848105 3.714131 4.188767 3.640794 14 O 3.214816 4.299681 4.804778 5.573243 4.699531 15 O 2.975078 3.234923 2.442623 3.425187 3.987658 16 H 4.595313 5.998811 4.945500 2.732267 1.079655 17 H 4.049955 5.940626 5.604539 4.045192 1.079394 18 H 4.893410 5.518070 3.753224 1.080646 2.734476 19 H 4.839960 4.711751 2.488625 1.080697 4.046596 11 12 13 14 15 11 H 0.000000 12 H 2.489052 0.000000 13 S 2.860777 3.427331 0.000000 14 O 3.158059 3.411039 1.423679 0.000000 15 O 3.777588 3.795810 1.446192 2.611327 0.000000 16 H 3.740970 5.534510 4.380552 5.556251 4.515983 17 H 2.473795 4.743763 4.028100 4.835734 4.683343 18 H 4.951259 5.966124 4.759062 6.144808 4.213885 19 H 5.609354 5.899536 4.830583 6.207017 3.801666 16 17 18 19 16 H 0.000000 17 H 1.799486 0.000000 18 H 2.127141 3.758977 0.000000 19 H 3.759463 5.125724 1.802536 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 -0.064254 -1.665940 1.135570 2 6 0 0.767702 -1.574744 0.052781 3 6 0 1.565526 -0.349304 -0.198731 4 6 0 1.040861 0.905370 0.404884 5 6 0 -0.171229 0.758640 1.236290 6 6 0 -0.546196 -0.458949 1.739228 7 1 0 -0.475957 -2.617544 1.459836 8 1 0 0.999915 -2.446159 -0.561492 9 6 0 2.699468 -0.410898 -0.912129 10 6 0 1.621646 2.103183 0.235106 11 1 0 -0.604904 1.680059 1.630632 12 1 0 -1.300526 -0.536330 2.524560 13 16 0 -1.414087 0.368074 -0.779340 14 8 0 -2.766273 0.530919 -0.364687 15 8 0 -0.689569 -0.806379 -1.212013 16 1 0 2.515114 2.256810 -0.351212 17 1 0 1.249860 3.013240 0.680822 18 1 0 3.333330 0.443153 -1.103474 19 1 0 3.074146 -1.322883 -1.354629 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5171440 0.9332771 0.8578828 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 346.5861380789 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) = 0.423483479653E-02 A.U. after 20 cycles NFock= 19 Conv=0.54D-08 -V/T= 1.0001 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=1.62D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.96D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.70D-04 Max=3.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.86D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.31D-05 Max=3.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.29D-06 Max=8.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.73D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.31D-07 Max=4.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.28D-08 Max=7.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.77D-08 Max=1.91D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.88D-09 Max=3.85D-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 -- -1.17552 -1.10918 -1.08044 -1.01800 -0.99473 Alpha occ. eigenvalues -- -0.90428 -0.84664 -0.77275 -0.74283 -0.72053 Alpha occ. eigenvalues -- -0.63472 -0.61027 -0.60006 -0.58089 -0.54429 Alpha occ. eigenvalues -- -0.54249 -0.52932 -0.52448 -0.51328 -0.49313 Alpha occ. eigenvalues -- -0.47585 -0.45534 -0.44126 -0.43609 -0.42853 Alpha occ. eigenvalues -- -0.40433 -0.38062 -0.34739 -0.31810 Alpha virt. eigenvalues -- -0.03281 -0.01312 0.01640 0.02706 0.04505 Alpha virt. eigenvalues -- 0.08344 0.10188 0.13412 0.13503 0.14911 Alpha virt. eigenvalues -- 0.16259 0.17555 0.18823 0.19457 0.20376 Alpha virt. eigenvalues -- 0.20938 0.21152 0.21317 0.21702 0.22102 Alpha virt. eigenvalues -- 0.22207 0.22621 0.23392 0.28328 0.29287 Alpha virt. eigenvalues -- 0.29789 0.30415 0.33499 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.302820 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.949707 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.986620 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.914245 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.302167 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.033314 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 0.832955 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852050 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.336195 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.392114 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.831798 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851667 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 4.820771 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.617082 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.616220 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838120 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.839626 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841172 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 0.841357 Mulliken charges: 1 1 C -0.302820 2 C 0.050293 3 C 0.013380 4 C 0.085755 5 C -0.302167 6 C -0.033314 7 H 0.167045 8 H 0.147950 9 C -0.336195 10 C -0.392114 11 H 0.168202 12 H 0.148333 13 S 1.179229 14 O -0.617082 15 O -0.616220 16 H 0.161880 17 H 0.160374 18 H 0.158828 19 H 0.158643 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.135775 2 C 0.198243 3 C 0.013380 4 C 0.085755 5 C -0.133965 6 C 0.115019 9 C -0.018724 10 C -0.069860 13 S 1.179229 14 O -0.617082 15 O -0.616220 APT charges: 1 1 C -0.302820 2 C 0.050293 3 C 0.013380 4 C 0.085755 5 C -0.302167 6 C -0.033314 7 H 0.167045 8 H 0.147950 9 C -0.336195 10 C -0.392114 11 H 0.168202 12 H 0.148333 13 S 1.179229 14 O -0.617082 15 O -0.616220 16 H 0.161880 17 H 0.160374 18 H 0.158828 19 H 0.158643 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.135775 2 C 0.198243 3 C 0.013380 4 C 0.085755 5 C -0.133965 6 C 0.115019 9 C -0.018724 10 C -0.069860 13 S 1.179229 14 O -0.617082 15 O -0.616220 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1473 Y= 0.4912 Z= 0.1710 Tot= 2.2094 N-N= 3.465861380789D+02 E-N=-6.214188049869D+02 KE=-3.449435733246D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 90.347 -12.151 96.241 -30.169 4.168 62.335 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 0.000006159 0.000006731 -0.000005490 2 6 -0.006876034 -0.003629619 -0.005964320 3 6 -0.000007759 0.000021866 0.000001279 4 6 0.000040805 -0.000063643 -0.000013199 5 6 -0.003104880 0.000980774 -0.005079963 6 6 -0.000005778 0.000017873 0.000004694 7 1 -0.000000808 -0.000006116 -0.000006858 8 1 0.000014358 0.000004477 0.000012420 9 6 0.000000464 -0.000015469 -0.000004575 10 6 -0.000014183 0.000039150 0.000012944 11 1 -0.000005354 -0.000013950 -0.000001032 12 1 0.000000558 0.000000719 0.000003528 13 16 0.003076113 -0.000959080 0.005084592 14 8 0.000024603 -0.000018700 -0.000009327 15 8 0.006857118 0.003622505 0.005952267 16 1 -0.000001340 0.000007247 0.000001890 17 1 -0.000006423 0.000005523 0.000000042 18 1 0.000002002 -0.000001336 0.000006768 19 1 0.000000378 0.000001048 0.000004340 ------------------------------------------------------------------- Cartesian Forces: Max 0.006876034 RMS 0.002153145 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016296408 RMS 0.002895738 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 --- -0.01151 0.00173 0.00586 0.01045 0.01171 Eigenvalues --- 0.01701 0.01807 0.01934 0.01994 0.02092 Eigenvalues --- 0.02301 0.02836 0.03713 0.04226 0.04432 Eigenvalues --- 0.04522 0.06627 0.07878 0.08530 0.08571 Eigenvalues --- 0.08723 0.10191 0.10520 0.10700 0.10810 Eigenvalues --- 0.10972 0.13596 0.13768 0.14911 0.15438 Eigenvalues --- 0.17915 0.18603 0.26009 0.26327 0.26853 Eigenvalues --- 0.26928 0.27273 0.27928 0.27947 0.28084 Eigenvalues --- 0.32783 0.37085 0.37834 0.39231 0.46079 Eigenvalues --- 0.49601 0.57653 0.60953 0.72814 0.75540 Eigenvalues --- 0.77086 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D1 D11 1 0.75674 0.22494 -0.22115 -0.21965 0.20703 D30 D37 D12 D4 R19 1 -0.19135 0.18041 0.17716 -0.17062 -0.10796 RFO step: Lambda0=7.255742686D-03 Lambda=-2.14587298D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.705 Iteration 1 RMS(Cart)= 0.05811998 RMS(Int)= 0.00799768 Iteration 2 RMS(Cart)= 0.01209886 RMS(Int)= 0.00078806 Iteration 3 RMS(Cart)= 0.00001235 RMS(Int)= 0.00078803 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00078803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58616 0.00083 0.00000 0.02860 0.02844 2.61460 R2 2.70798 0.00092 0.00000 -0.03040 -0.03034 2.67764 R3 2.05294 0.00001 0.00000 -0.00159 -0.00159 2.05135 R4 2.80386 0.00061 0.00000 0.00933 0.00906 2.81293 R5 2.06198 0.00000 0.00000 -0.00051 -0.00051 2.06147 R6 3.92487 0.01468 0.00000 -0.27212 -0.27212 3.65275 R7 2.81171 0.00093 0.00000 0.00039 0.00034 2.81205 R8 2.53432 0.00000 0.00000 -0.00214 -0.00214 2.53217 R9 2.79138 0.00033 0.00000 0.00106 0.00128 2.79266 R10 2.53596 0.00006 0.00000 -0.00127 -0.00127 2.53469 R11 2.58835 0.00008 0.00000 0.02505 0.02526 2.61362 R12 2.06369 -0.00001 0.00000 -0.00090 -0.00090 2.06279 R13 2.06296 0.00000 0.00000 0.00066 0.00066 2.06362 R14 2.04212 0.00000 0.00000 0.00079 0.00079 2.04291 R15 2.04222 0.00000 0.00000 0.00010 0.00010 2.04233 R16 2.04025 0.00000 0.00000 -0.00062 -0.00062 2.03963 R17 2.03976 0.00000 0.00000 -0.00028 -0.00028 2.03948 R18 2.69036 0.00002 0.00000 0.00878 0.00878 2.69914 R19 2.73291 -0.00076 0.00000 0.03454 0.03454 2.76745 A1 2.07330 0.00119 0.00000 -0.01116 -0.01330 2.06000 A2 2.12341 -0.00079 0.00000 -0.00835 -0.00743 2.11598 A3 2.07670 -0.00019 0.00000 0.01628 0.01720 2.09391 A4 2.11302 -0.00204 0.00000 -0.02723 -0.03109 2.08193 A5 2.11948 0.00089 0.00000 0.00119 0.00072 2.12020 A6 1.65081 0.00409 0.00000 0.06315 0.06411 1.71492 A7 2.03726 0.00078 0.00000 0.01028 0.00985 2.04711 A8 1.53930 0.00366 0.00000 0.04357 0.04468 1.58398 A9 1.67292 -0.00591 0.00000 -0.01913 -0.01957 1.65335 A10 2.02425 0.00098 0.00000 -0.00960 -0.01164 2.01261 A11 2.10237 -0.00047 0.00000 0.00212 0.00314 2.10551 A12 2.15638 -0.00053 0.00000 0.00749 0.00850 2.16488 A13 2.01964 0.00040 0.00000 -0.00927 -0.01087 2.00877 A14 2.15165 -0.00021 0.00000 0.00172 0.00252 2.15416 A15 2.11180 -0.00021 0.00000 0.00757 0.00837 2.12018 A16 2.11719 -0.00073 0.00000 -0.01828 -0.02129 2.09590 A17 2.03230 0.00040 0.00000 0.00166 0.00049 2.03279 A18 2.10452 0.00047 0.00000 -0.00722 -0.00814 2.09637 A19 2.09670 0.00037 0.00000 -0.00538 -0.00711 2.08959 A20 2.06659 -0.00017 0.00000 0.01229 0.01302 2.07961 A21 2.11335 -0.00007 0.00000 -0.00926 -0.00848 2.10487 A22 2.15777 0.00000 0.00000 -0.00185 -0.00185 2.15592 A23 2.15282 0.00000 0.00000 0.00158 0.00158 2.15439 A24 1.97259 0.00000 0.00000 0.00027 0.00027 1.97286 A25 2.15779 0.00000 0.00000 0.00045 0.00045 2.15824 A26 2.15464 0.00001 0.00000 -0.00058 -0.00058 2.15407 A27 1.97069 -0.00001 0.00000 0.00013 0.00013 1.97081 A28 2.28611 -0.00006 0.00000 -0.03407 -0.03407 2.25204 A29 2.05981 0.01630 0.00000 0.03484 0.03484 2.09464 D1 0.39823 0.00018 0.00000 0.13249 0.13161 0.52984 D2 -2.92449 -0.00215 0.00000 0.02821 0.02824 -2.89625 D3 -1.18399 -0.00640 0.00000 0.04575 0.04621 -1.13778 D4 -2.89467 0.00185 0.00000 0.10907 0.10830 -2.78637 D5 0.06581 -0.00048 0.00000 0.00479 0.00493 0.07074 D6 1.80630 -0.00473 0.00000 0.02234 0.02290 1.82920 D7 -0.00366 -0.00080 0.00000 -0.00762 -0.00776 -0.01142 D8 3.01658 0.00041 0.00000 -0.02990 -0.03020 2.98638 D9 -2.99806 -0.00237 0.00000 0.01725 0.01737 -2.98069 D10 0.02218 -0.00115 0.00000 -0.00502 -0.00507 0.01711 D11 -0.41314 -0.00030 0.00000 -0.13579 -0.13500 -0.54814 D12 2.70868 -0.00142 0.00000 -0.13527 -0.13465 2.57403 D13 2.90138 0.00189 0.00000 -0.03554 -0.03522 2.86616 D14 -0.25997 0.00077 0.00000 -0.03502 -0.03487 -0.29485 D15 1.23210 0.00665 0.00000 -0.03621 -0.03650 1.19560 D16 -1.92926 0.00554 0.00000 -0.03569 -0.03615 -1.96541 D17 0.93195 -0.00120 0.00000 -0.05903 -0.05853 0.87343 D18 -1.18035 0.00052 0.00000 -0.03569 -0.03630 -1.21664 D19 3.06631 -0.00053 0.00000 -0.05002 -0.04991 3.01640 D20 0.05266 0.00111 0.00000 0.01942 0.01936 0.07203 D21 -3.10340 0.00004 0.00000 0.02157 0.02134 -3.08206 D22 -3.06848 0.00227 0.00000 0.01896 0.01908 -3.04941 D23 0.05863 0.00120 0.00000 0.02110 0.02106 0.07969 D24 -3.11169 0.00059 0.00000 0.00360 0.00370 -3.10799 D25 0.02861 0.00060 0.00000 0.00065 0.00076 0.02937 D26 0.00858 -0.00060 0.00000 0.00395 0.00384 0.01243 D27 -3.13430 -0.00059 0.00000 0.00101 0.00090 -3.13340 D28 0.32454 -0.00136 0.00000 0.10105 0.10059 0.42513 D29 -3.07288 -0.00067 0.00000 -0.00236 -0.00266 -3.07553 D30 -2.80293 -0.00032 0.00000 0.09901 0.09870 -2.70423 D31 0.08283 0.00037 0.00000 -0.00440 -0.00455 0.07829 D32 -0.00028 0.00056 0.00000 0.00136 0.00145 0.00116 D33 -3.12900 0.00056 0.00000 0.00208 0.00217 -3.12684 D34 3.12610 -0.00056 0.00000 0.00348 0.00339 3.12949 D35 -0.00262 -0.00056 0.00000 0.00420 0.00411 0.00149 D36 -0.36507 0.00123 0.00000 -0.11312 -0.11285 -0.47792 D37 2.90118 -0.00002 0.00000 -0.09176 -0.09159 2.80958 D38 3.04283 0.00053 0.00000 -0.00665 -0.00698 3.03585 D39 0.02590 -0.00071 0.00000 0.01470 0.01427 0.04017 D40 -1.91243 0.00001 0.00000 0.07146 0.07146 -1.84097 Item Value Threshold Converged? Maximum Force 0.016296 0.000450 NO RMS Force 0.002896 0.000300 NO Maximum Displacement 0.222542 0.001800 NO RMS Displacement 0.060159 0.001200 NO Predicted change in Energy= 3.001084D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058492 -1.646255 -1.130975 2 6 0 -0.701391 -1.540003 0.020375 3 6 0 -1.555167 -0.337259 0.220910 4 6 0 -1.034413 0.920186 -0.380765 5 6 0 0.205897 0.770511 -1.170169 6 6 0 0.526692 -0.451741 -1.732364 7 1 0 0.426848 -2.607450 -1.475636 8 1 0 -0.900272 -2.405777 0.653550 9 6 0 -2.716703 -0.427067 0.882938 10 6 0 -1.637407 2.110323 -0.242697 11 1 0 0.642867 1.688109 -1.568444 12 1 0 1.245580 -0.515108 -2.551936 13 16 0 1.438429 0.358198 0.749041 14 8 0 2.794723 0.413156 0.304564 15 8 0 0.655969 -0.801643 1.181710 16 1 0 -2.549025 2.257807 0.316005 17 1 0 -1.266808 3.019885 -0.690051 18 1 0 -3.386644 0.408653 1.029392 19 1 0 -3.082239 -1.344208 1.322552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383589 0.000000 3 C 2.478902 1.488537 0.000000 4 C 2.888577 2.514826 1.488074 0.000000 5 C 2.421574 2.753006 2.502719 1.477814 0.000000 6 C 1.416949 2.400958 2.857013 2.479124 1.383066 7 H 1.085529 2.156482 3.458384 3.972184 3.398933 8 H 2.163476 1.090884 2.212427 3.485661 3.826012 9 C 3.639226 2.458480 1.339967 2.498426 3.767099 10 C 4.216276 3.777593 2.492459 1.341301 2.460299 11 H 3.413334 3.840844 3.483569 2.193982 1.091582 12 H 2.169747 3.384951 3.945186 3.460119 2.154770 13 S 3.075145 2.951771 3.118365 2.776192 2.317866 14 O 3.713342 4.014774 4.414937 3.922887 3.000760 15 O 2.533546 1.932951 2.455181 2.874615 2.864536 16 H 4.912697 4.233735 2.780497 2.137467 3.465597 17 H 4.870698 4.649407 3.490475 2.135041 2.731128 18 H 4.556181 3.467846 2.136430 2.789838 4.227927 19 H 3.996901 2.720742 2.135301 3.496049 4.636544 6 7 8 9 10 6 C 0.000000 7 H 2.173236 0.000000 8 H 3.398097 2.517012 0.000000 9 C 4.166536 4.494313 2.695799 0.000000 10 C 3.669687 5.295155 4.662808 2.978302 0.000000 11 H 2.149261 4.301988 4.906978 4.665828 2.671239 12 H 1.092023 2.491312 4.295864 5.244597 4.531786 13 S 2.764894 3.842857 3.621905 4.230803 3.676174 14 O 3.168768 4.230839 4.660597 5.605026 4.777410 15 O 2.937852 3.221012 2.296537 3.406536 3.970901 16 H 4.582303 5.978003 4.957957 2.749196 1.079327 17 H 4.044162 5.928955 5.601555 4.056842 1.079246 18 H 4.866392 5.469439 3.774165 1.081063 2.752040 19 H 4.811797 4.662545 2.517037 1.080752 4.058489 11 12 13 14 15 11 H 0.000000 12 H 2.486902 0.000000 13 S 2.787888 3.419985 0.000000 14 O 3.124764 3.379513 1.428326 0.000000 15 O 3.709768 3.790759 1.464472 2.611397 0.000000 16 H 3.750184 5.505740 4.437998 5.653186 4.514606 17 H 2.488386 4.719628 4.058802 4.927508 4.669544 18 H 4.962129 5.927626 4.833474 6.223721 4.222645 19 H 5.606177 5.867630 4.864519 6.217983 3.780001 16 17 18 19 16 H 0.000000 17 H 1.799164 0.000000 18 H 2.151720 3.777396 0.000000 19 H 3.777826 5.137283 1.803088 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 -0.109536 -1.578320 1.209724 2 6 0 0.666816 -1.551920 0.064778 3 6 0 1.555299 -0.384199 -0.185754 4 6 0 1.061647 0.916033 0.343462 5 6 0 -0.191723 0.840295 1.122730 6 6 0 -0.552363 -0.342320 1.742595 7 1 0 -0.507997 -2.510308 1.598311 8 1 0 0.849753 -2.454243 -0.520349 9 6 0 2.721887 -0.538866 -0.826585 10 6 0 1.698361 2.081043 0.152577 11 1 0 -0.608398 1.788516 1.467419 12 1 0 -1.282562 -0.344151 2.554579 13 16 0 -1.411705 0.362088 -0.789198 14 8 0 -2.771281 0.475874 -0.366445 15 8 0 -0.655854 -0.838899 -1.151134 16 1 0 2.620336 2.175232 -0.400631 17 1 0 1.347217 3.022021 0.547583 18 1 0 3.415996 0.270118 -1.006736 19 1 0 3.067671 -1.486876 -1.213541 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5616085 0.9376648 0.8575287 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7634910117 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\endo ts extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999606 0.026245 0.002911 0.009539 Ang= 3.22 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) = 0.660314495730E-02 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 1.0002 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 0.004448281 0.001214583 -0.003800239 2 6 -0.003499507 0.000127256 0.002065984 3 6 -0.001206146 0.000622891 0.000685626 4 6 -0.000058602 -0.000054097 0.000202711 5 6 -0.000680033 0.003382823 0.000407197 6 6 0.000616624 -0.005065122 0.000107309 7 1 -0.000141067 0.000073585 -0.000313107 8 1 -0.000646304 -0.000590276 -0.000116590 9 6 0.000143285 0.000093500 -0.000126141 10 6 0.000082112 -0.000105812 0.000159534 11 1 -0.000058853 0.000116608 -0.000177272 12 1 -0.000245145 -0.000080690 -0.000116059 13 16 0.001276873 0.003246536 -0.001277143 14 8 0.000189073 0.000153632 -0.000334253 15 8 -0.000291501 -0.003143587 0.002565036 16 1 0.000025316 0.000003205 0.000035001 17 1 0.000009996 -0.000009051 0.000002594 18 1 0.000035027 0.000010630 0.000050537 19 1 0.000000571 0.000003387 -0.000020727 ------------------------------------------------------------------- Cartesian Forces: Max 0.005065122 RMS 0.001477078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004564534 RMS 0.000889504 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 --- -0.02981 0.00201 0.00631 0.01056 0.01282 Eigenvalues --- 0.01705 0.01807 0.01934 0.01996 0.02107 Eigenvalues --- 0.02311 0.02835 0.03783 0.04224 0.04432 Eigenvalues --- 0.04525 0.06638 0.07850 0.08530 0.08574 Eigenvalues --- 0.08739 0.10177 0.10500 0.10696 0.10808 Eigenvalues --- 0.10943 0.13586 0.13725 0.14910 0.15424 Eigenvalues --- 0.17910 0.18573 0.26008 0.26327 0.26853 Eigenvalues --- 0.26928 0.27270 0.27923 0.27947 0.28084 Eigenvalues --- 0.32639 0.37045 0.37793 0.39225 0.46071 Eigenvalues --- 0.49601 0.57605 0.60872 0.72802 0.75539 Eigenvalues --- 0.77085 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D1 D11 1 -0.76562 -0.21476 0.20555 0.19794 -0.19060 D37 D30 D4 D12 R19 1 -0.17968 0.17329 0.16548 -0.16369 0.13823 RFO step: Lambda0=3.767206166D-07 Lambda=-2.93016531D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01989865 RMS(Int)= 0.00013651 Iteration 2 RMS(Cart)= 0.00023232 RMS(Int)= 0.00002029 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61460 0.00456 0.00000 0.00999 0.01000 2.62460 R2 2.67764 -0.00229 0.00000 -0.01030 -0.01029 2.66736 R3 2.05135 -0.00001 0.00000 -0.00044 -0.00044 2.05091 R4 2.81293 0.00098 0.00000 0.00081 0.00080 2.81373 R5 2.06147 0.00052 0.00000 0.00134 0.00134 2.06281 R6 3.65275 0.00150 0.00000 0.00354 0.00354 3.65628 R7 2.81205 0.00040 0.00000 -0.00002 -0.00003 2.81202 R8 2.53217 -0.00021 0.00000 -0.00053 -0.00053 2.53164 R9 2.79266 0.00077 0.00000 0.00047 0.00046 2.79313 R10 2.53469 -0.00013 0.00000 0.00005 0.00005 2.53474 R11 2.61362 0.00355 0.00000 0.00971 0.00972 2.62334 R12 2.06279 0.00014 0.00000 0.00018 0.00018 2.06297 R13 2.06362 -0.00007 0.00000 0.00000 0.00000 2.06362 R14 2.04291 -0.00001 0.00000 0.00027 0.00027 2.04318 R15 2.04233 -0.00001 0.00000 0.00015 0.00015 2.04247 R16 2.03963 0.00000 0.00000 -0.00010 -0.00010 2.03953 R17 2.03948 -0.00001 0.00000 0.00006 0.00006 2.03954 R18 2.69914 0.00029 0.00000 0.00292 0.00292 2.70206 R19 2.76745 0.00395 0.00000 0.01311 0.01311 2.78056 A1 2.06000 -0.00011 0.00000 -0.00098 -0.00101 2.05899 A2 2.11598 0.00028 0.00000 -0.00098 -0.00102 2.11496 A3 2.09391 -0.00012 0.00000 0.00431 0.00428 2.09818 A4 2.08193 0.00022 0.00000 0.00104 0.00103 2.08296 A5 2.12020 -0.00022 0.00000 -0.00367 -0.00367 2.11653 A6 1.71492 -0.00065 0.00000 -0.01251 -0.01251 1.70241 A7 2.04711 0.00003 0.00000 -0.00059 -0.00067 2.04644 A8 1.58398 0.00002 0.00000 0.01234 0.01235 1.59633 A9 1.65335 0.00055 0.00000 0.01251 0.01249 1.66585 A10 2.01261 -0.00039 0.00000 -0.00143 -0.00147 2.01114 A11 2.10551 0.00031 0.00000 0.00057 0.00059 2.10610 A12 2.16488 0.00008 0.00000 0.00079 0.00081 2.16569 A13 2.00877 0.00053 0.00000 0.00083 0.00078 2.00955 A14 2.15416 -0.00036 0.00000 -0.00150 -0.00148 2.15268 A15 2.12018 -0.00018 0.00000 0.00073 0.00075 2.12093 A16 2.09590 0.00005 0.00000 0.00124 0.00122 2.09712 A17 2.03279 0.00000 0.00000 0.00009 0.00009 2.03288 A18 2.09637 0.00003 0.00000 -0.00377 -0.00377 2.09261 A19 2.08959 0.00005 0.00000 0.00162 0.00160 2.09120 A20 2.07961 -0.00008 0.00000 0.00359 0.00358 2.08319 A21 2.10487 0.00007 0.00000 -0.00407 -0.00408 2.10079 A22 2.15592 0.00000 0.00000 -0.00031 -0.00031 2.15561 A23 2.15439 -0.00001 0.00000 0.00029 0.00029 2.15468 A24 1.97286 0.00001 0.00000 0.00003 0.00003 1.97289 A25 2.15824 0.00000 0.00000 0.00027 0.00027 2.15850 A26 2.15407 -0.00001 0.00000 -0.00019 -0.00019 2.15387 A27 1.97081 0.00001 0.00000 -0.00007 -0.00007 1.97075 A28 2.25204 0.00048 0.00000 -0.00859 -0.00859 2.24346 A29 2.09464 -0.00249 0.00000 -0.01209 -0.01209 2.08256 D1 0.52984 -0.00039 0.00000 -0.00453 -0.00453 0.52531 D2 -2.89625 -0.00026 0.00000 -0.01780 -0.01779 -2.91404 D3 -1.13778 -0.00008 0.00000 -0.01188 -0.01186 -1.14964 D4 -2.78637 -0.00005 0.00000 0.01119 0.01118 -2.77519 D5 0.07074 0.00008 0.00000 -0.00208 -0.00209 0.06865 D6 1.82920 0.00026 0.00000 0.00384 0.00385 1.83304 D7 -0.01142 0.00011 0.00000 0.00785 0.00785 -0.00357 D8 2.98638 0.00042 0.00000 0.01646 0.01648 3.00286 D9 -2.98069 -0.00027 0.00000 -0.00712 -0.00715 -2.98784 D10 0.01711 0.00005 0.00000 0.00148 0.00147 0.01858 D11 -0.54814 0.00040 0.00000 -0.00892 -0.00892 -0.55707 D12 2.57403 0.00036 0.00000 -0.01279 -0.01280 2.56123 D13 2.86616 0.00031 0.00000 0.00432 0.00432 2.87048 D14 -0.29485 0.00028 0.00000 0.00044 0.00044 -0.29441 D15 1.19560 -0.00031 0.00000 -0.01616 -0.01615 1.17945 D16 -1.96541 -0.00035 0.00000 -0.02003 -0.02003 -1.98544 D17 0.87343 0.00066 0.00000 0.02883 0.02883 0.90225 D18 -1.21664 0.00049 0.00000 0.02685 0.02694 -1.18970 D19 3.01640 0.00043 0.00000 0.02548 0.02539 3.04179 D20 0.07203 0.00004 0.00000 0.01780 0.01779 0.08982 D21 -3.08206 0.00001 0.00000 0.02368 0.02367 -3.05839 D22 -3.04941 0.00007 0.00000 0.02183 0.02182 -3.02758 D23 0.07969 0.00005 0.00000 0.02771 0.02770 0.10740 D24 -3.10799 -0.00003 0.00000 0.00171 0.00171 -3.10628 D25 0.02937 0.00001 0.00000 0.00254 0.00255 0.03192 D26 0.01243 -0.00008 0.00000 -0.00255 -0.00255 0.00987 D27 -3.13340 -0.00004 0.00000 -0.00171 -0.00171 -3.13511 D28 0.42513 -0.00037 0.00000 -0.01618 -0.01619 0.40894 D29 -3.07553 -0.00014 0.00000 -0.02422 -0.02423 -3.09977 D30 -2.70423 -0.00034 0.00000 -0.02192 -0.02193 -2.72617 D31 0.07829 -0.00011 0.00000 -0.02996 -0.02998 0.04831 D32 0.00116 0.00005 0.00000 0.00028 0.00029 0.00145 D33 -3.12684 0.00001 0.00000 -0.00051 -0.00051 -3.12735 D34 3.12949 0.00003 0.00000 0.00653 0.00653 3.13602 D35 0.00149 -0.00002 0.00000 0.00573 0.00573 0.00722 D36 -0.47792 0.00042 0.00000 0.00283 0.00282 -0.47510 D37 2.80958 0.00012 0.00000 -0.00655 -0.00654 2.80305 D38 3.03585 0.00019 0.00000 0.01033 0.01030 3.04616 D39 0.04017 -0.00011 0.00000 0.00094 0.00094 0.04112 D40 -1.84097 0.00049 0.00000 -0.01184 -0.01184 -1.85281 Item Value Threshold Converged? Maximum Force 0.004565 0.000450 NO RMS Force 0.000890 0.000300 NO Maximum Displacement 0.061498 0.001800 NO RMS Displacement 0.019857 0.001200 NO Predicted change in Energy=-1.478041D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069220 -1.651494 -1.120222 2 6 0 -0.699554 -1.539705 0.031071 3 6 0 -1.558051 -0.338142 0.221415 4 6 0 -1.030844 0.919035 -0.375132 5 6 0 0.206250 0.766534 -1.169486 6 6 0 0.530276 -0.463088 -1.726408 7 1 0 0.432502 -2.615434 -1.461850 8 1 0 -0.907581 -2.407370 0.659923 9 6 0 -2.729015 -0.430018 0.865748 10 6 0 -1.623423 2.112628 -0.222326 11 1 0 0.634584 1.681296 -1.583605 12 1 0 1.241580 -0.524642 -2.552705 13 16 0 1.428664 0.376369 0.735536 14 8 0 2.779577 0.445035 0.272020 15 8 0 0.671202 -0.803732 1.181247 16 1 0 -2.529038 2.262834 0.345239 17 1 0 -1.249044 3.022966 -0.665008 18 1 0 -3.402329 0.404872 1.002170 19 1 0 -3.099548 -1.347626 1.300371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388879 0.000000 3 C 2.484531 1.488960 0.000000 4 C 2.893600 2.513993 1.488056 0.000000 5 C 2.422409 2.753282 2.503532 1.478059 0.000000 6 C 1.411504 2.400067 2.858450 2.484614 1.388209 7 H 1.085294 2.160453 3.461465 3.976784 3.402113 8 H 2.166657 1.091591 2.212940 3.485901 3.828972 9 C 3.642279 2.459025 1.339688 2.498703 3.766922 10 C 4.223727 3.775881 2.491476 1.341328 2.461054 11 H 3.412016 3.842129 3.484806 2.194333 1.091675 12 H 2.167080 3.387368 3.945689 3.462650 2.156928 13 S 3.066620 2.949055 3.113730 2.752681 2.296875 14 O 3.698622 4.012680 4.408054 3.893943 2.967037 15 O 2.525439 1.934822 2.471360 2.878750 2.864936 16 H 4.921431 4.231432 2.779069 2.137595 3.466281 17 H 4.878076 4.648058 3.489740 2.134986 2.732008 18 H 4.559039 3.468344 2.136121 2.790209 4.227143 19 H 3.999086 2.721761 2.135279 3.496370 4.636612 6 7 8 9 10 6 C 0.000000 7 H 2.170747 0.000000 8 H 3.397388 2.518140 0.000000 9 C 4.164534 4.493211 2.696277 0.000000 10 C 3.678994 5.302623 4.660598 2.978471 0.000000 11 H 2.151663 4.303202 4.912116 4.665917 2.671652 12 H 1.092021 2.493188 4.299365 5.240268 4.538073 13 S 2.751901 3.843401 3.634965 4.237159 3.639688 14 O 3.142890 4.228656 4.677800 5.609172 4.734095 15 O 2.930931 3.213285 2.309977 3.435212 3.967427 16 H 4.591489 5.986133 4.953681 2.749977 1.079273 17 H 4.055259 5.937517 5.600053 4.056678 1.079279 18 H 4.864553 5.468050 3.774865 1.081205 2.753240 19 H 4.808266 4.659676 2.517529 1.080831 4.058436 11 12 13 14 15 11 H 0.000000 12 H 2.484705 0.000000 13 S 2.777015 3.414580 0.000000 14 O 3.093975 3.359283 1.429869 0.000000 15 O 3.717675 3.787562 1.471409 2.613686 0.000000 16 H 3.750617 5.512319 4.401646 5.611697 4.510462 17 H 2.488364 4.727805 4.016979 4.873760 4.662577 18 H 4.961065 5.921743 4.838430 6.225006 4.252817 19 H 5.606731 5.862499 4.878104 6.231793 3.811636 16 17 18 19 16 H 0.000000 17 H 1.799107 0.000000 18 H 2.155509 3.777637 0.000000 19 H 3.777986 5.137038 1.803288 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 -0.114181 -1.608400 1.169779 2 6 0 0.680215 -1.550113 0.032008 3 6 0 1.562977 -0.370299 -0.181939 4 6 0 1.045101 0.915712 0.358701 5 6 0 -0.210707 0.811778 1.131229 6 6 0 -0.567311 -0.391851 1.723879 7 1 0 -0.500984 -2.553536 1.537154 8 1 0 0.886383 -2.442816 -0.561413 9 6 0 2.745363 -0.504155 -0.797416 10 6 0 1.661124 2.093254 0.176843 11 1 0 -0.631820 1.747547 1.503727 12 1 0 -1.296626 -0.412403 2.536398 13 16 0 -1.399682 0.374457 -0.784684 14 8 0 -2.758581 0.481664 -0.352912 15 8 0 -0.653455 -0.832969 -1.172386 16 1 0 2.580810 2.208371 -0.376109 17 1 0 1.293275 3.024730 0.579191 18 1 0 3.435596 0.314215 -0.948589 19 1 0 3.109073 -1.442546 -1.191538 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5645289 0.9440048 0.8580068 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.8921739027 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\endo ts extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.009403 0.003016 -0.003473 Ang= -1.20 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) = 0.644111496780E-02 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 1.0002 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 0.000966119 0.000394856 -0.001200935 2 6 -0.000076915 0.000260661 0.001330403 3 6 -0.000012977 0.000140537 0.000095082 4 6 -0.000300558 0.000004668 -0.000232246 5 6 -0.000172194 0.000956518 0.001040533 6 6 0.000138337 -0.001493963 -0.000469166 7 1 0.000037176 -0.000030627 -0.000006161 8 1 -0.000016612 -0.000014921 0.000003288 9 6 0.000094238 0.000032307 0.000106502 10 6 0.000025021 -0.000033594 0.000053681 11 1 -0.000014920 0.000055239 -0.000109246 12 1 0.000008390 -0.000024922 -0.000009019 13 16 0.000642879 0.001198325 -0.000861404 14 8 0.000359446 0.000034757 0.000081897 15 8 -0.001685169 -0.001492821 0.000146973 16 1 0.000011446 0.000007108 0.000018412 17 1 -0.000002330 0.000000987 -0.000002963 18 1 0.000004864 0.000010484 0.000014944 19 1 -0.000006239 -0.000005599 -0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.001685169 RMS 0.000544689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001741067 RMS 0.000310765 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 --- -0.03796 0.00362 0.00967 0.01065 0.01211 Eigenvalues --- 0.01703 0.01812 0.01935 0.01987 0.02071 Eigenvalues --- 0.02405 0.02837 0.03822 0.04392 0.04453 Eigenvalues --- 0.04640 0.06730 0.07858 0.08530 0.08564 Eigenvalues --- 0.08712 0.10155 0.10502 0.10698 0.10808 Eigenvalues --- 0.10940 0.13578 0.13720 0.14909 0.15439 Eigenvalues --- 0.17916 0.18565 0.26008 0.26324 0.26853 Eigenvalues --- 0.26927 0.27268 0.27921 0.27946 0.28084 Eigenvalues --- 0.31995 0.37042 0.37782 0.39220 0.46050 Eigenvalues --- 0.49590 0.57600 0.60870 0.72604 0.75537 Eigenvalues --- 0.77071 Eigenvectors required to have negative eigenvalues: R6 D11 D36 D12 D37 1 -0.75641 -0.19815 -0.19171 -0.18017 -0.17461 D4 D1 R19 D28 D31 1 0.16730 0.16637 0.15922 0.14609 -0.14305 RFO step: Lambda0=4.915736660D-05 Lambda=-4.19941002D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00861269 RMS(Int)= 0.00003011 Iteration 2 RMS(Cart)= 0.00005416 RMS(Int)= 0.00000764 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62460 0.00125 0.00000 -0.00114 -0.00114 2.62346 R2 2.66736 -0.00054 0.00000 0.00150 0.00151 2.66886 R3 2.05091 0.00004 0.00000 0.00022 0.00022 2.05113 R4 2.81373 0.00012 0.00000 -0.00066 -0.00067 2.81306 R5 2.06281 0.00002 0.00000 -0.00009 -0.00009 2.06272 R6 3.65628 -0.00096 0.00000 0.01907 0.01907 3.67535 R7 2.81202 -0.00013 0.00000 -0.00004 -0.00004 2.81198 R8 2.53164 -0.00003 0.00000 0.00023 0.00023 2.53188 R9 2.79313 0.00003 0.00000 -0.00045 -0.00044 2.79268 R10 2.53474 -0.00003 0.00000 0.00011 0.00011 2.53486 R11 2.62334 0.00133 0.00000 -0.00101 -0.00100 2.62233 R12 2.06297 0.00008 0.00000 0.00002 0.00002 2.06298 R13 2.06362 0.00001 0.00000 -0.00010 -0.00010 2.06352 R14 2.04318 0.00001 0.00000 -0.00008 -0.00008 2.04310 R15 2.04247 0.00001 0.00000 -0.00002 -0.00002 2.04245 R16 2.03953 0.00000 0.00000 0.00006 0.00006 2.03959 R17 2.03954 0.00000 0.00000 -0.00001 -0.00001 2.03954 R18 2.70206 0.00031 0.00000 -0.00060 -0.00060 2.70147 R19 2.78056 0.00174 0.00000 -0.00094 -0.00094 2.77962 A1 2.05899 -0.00017 0.00000 0.00159 0.00157 2.06056 A2 2.11496 0.00010 0.00000 -0.00018 -0.00017 2.11478 A3 2.09818 0.00007 0.00000 -0.00112 -0.00111 2.09707 A4 2.08296 0.00015 0.00000 0.00363 0.00360 2.08656 A5 2.11653 0.00005 0.00000 -0.00056 -0.00056 2.11597 A6 1.70241 -0.00008 0.00000 -0.00120 -0.00119 1.70122 A7 2.04644 -0.00016 0.00000 -0.00050 -0.00051 2.04594 A8 1.59633 -0.00015 0.00000 -0.00901 -0.00900 1.58733 A9 1.66585 0.00012 0.00000 0.00120 0.00119 1.66704 A10 2.01114 0.00007 0.00000 0.00108 0.00105 2.01219 A11 2.10610 -0.00002 0.00000 -0.00029 -0.00028 2.10582 A12 2.16569 -0.00004 0.00000 -0.00073 -0.00071 2.16498 A13 2.00955 -0.00003 0.00000 0.00127 0.00126 2.01081 A14 2.15268 -0.00002 0.00000 -0.00036 -0.00035 2.15234 A15 2.12093 0.00004 0.00000 -0.00091 -0.00090 2.12003 A16 2.09712 0.00014 0.00000 0.00166 0.00165 2.09877 A17 2.03288 -0.00006 0.00000 0.00016 0.00016 2.03304 A18 2.09261 -0.00011 0.00000 0.00028 0.00028 2.09289 A19 2.09120 -0.00013 0.00000 0.00017 0.00016 2.09136 A20 2.08319 0.00004 0.00000 -0.00062 -0.00061 2.08258 A21 2.10079 0.00008 0.00000 0.00061 0.00061 2.10140 A22 2.15561 0.00000 0.00000 0.00014 0.00014 2.15575 A23 2.15468 0.00000 0.00000 -0.00014 -0.00014 2.15454 A24 1.97289 0.00000 0.00000 0.00000 0.00000 1.97289 A25 2.15850 0.00000 0.00000 -0.00006 -0.00006 2.15845 A26 2.15387 0.00000 0.00000 0.00010 0.00010 2.15397 A27 1.97075 0.00000 0.00000 -0.00005 -0.00005 1.97070 A28 2.24346 -0.00003 0.00000 0.00207 0.00207 2.24552 A29 2.08256 -0.00011 0.00000 -0.00135 -0.00135 2.08121 D1 0.52531 -0.00009 0.00000 -0.01208 -0.01209 0.51322 D2 -2.91404 0.00001 0.00000 -0.00212 -0.00212 -2.91616 D3 -1.14964 0.00010 0.00000 -0.00160 -0.00160 -1.15125 D4 -2.77519 -0.00010 0.00000 -0.01012 -0.01013 -2.78532 D5 0.06865 0.00000 0.00000 -0.00016 -0.00016 0.06849 D6 1.83304 0.00010 0.00000 0.00036 0.00036 1.83340 D7 -0.00357 0.00004 0.00000 0.00038 0.00038 -0.00319 D8 3.00286 0.00001 0.00000 0.00178 0.00178 3.00464 D9 -2.98784 0.00004 0.00000 -0.00165 -0.00165 -2.98949 D10 0.01858 0.00002 0.00000 -0.00024 -0.00025 0.01833 D11 -0.55707 0.00006 0.00000 0.01613 0.01614 -0.54093 D12 2.56123 0.00012 0.00000 0.01904 0.01905 2.58028 D13 2.87048 -0.00007 0.00000 0.00661 0.00661 2.87709 D14 -0.29441 -0.00001 0.00000 0.00953 0.00952 -0.28488 D15 1.17945 -0.00010 0.00000 0.01000 0.00999 1.18944 D16 -1.98544 -0.00005 0.00000 0.01292 0.01291 -1.97253 D17 0.90225 -0.00025 0.00000 -0.01048 -0.01048 0.89177 D18 -1.18970 -0.00037 0.00000 -0.01253 -0.01253 -1.20223 D19 3.04179 -0.00020 0.00000 -0.01103 -0.01103 3.03076 D20 0.08982 -0.00011 0.00000 -0.00825 -0.00825 0.08157 D21 -3.05839 0.00001 0.00000 -0.00663 -0.00663 -3.06502 D22 -3.02758 -0.00017 0.00000 -0.01128 -0.01128 -3.03887 D23 0.10740 -0.00005 0.00000 -0.00967 -0.00967 0.09773 D24 -3.10628 -0.00005 0.00000 -0.00274 -0.00273 -3.10901 D25 0.03192 -0.00004 0.00000 -0.00232 -0.00231 0.02961 D26 0.00987 0.00002 0.00000 0.00047 0.00047 0.01035 D27 -3.13511 0.00003 0.00000 0.00089 0.00089 -3.13422 D28 0.40894 0.00011 0.00000 -0.00282 -0.00282 0.40612 D29 -3.09977 0.00003 0.00000 0.00336 0.00336 -3.09641 D30 -2.72617 0.00000 0.00000 -0.00440 -0.00441 -2.73057 D31 0.04831 -0.00008 0.00000 0.00178 0.00178 0.05009 D32 0.00145 -0.00004 0.00000 -0.00144 -0.00144 0.00001 D33 -3.12735 -0.00006 0.00000 -0.00114 -0.00114 -3.12849 D34 3.13602 0.00008 0.00000 0.00028 0.00028 3.13630 D35 0.00722 0.00006 0.00000 0.00058 0.00058 0.00780 D36 -0.47510 -0.00004 0.00000 0.00756 0.00757 -0.46753 D37 2.80305 -0.00002 0.00000 0.00625 0.00624 2.80929 D38 3.04616 0.00003 0.00000 0.00118 0.00118 3.04734 D39 0.04112 0.00006 0.00000 -0.00014 -0.00014 0.04098 D40 -1.85281 -0.00041 0.00000 0.00174 0.00174 -1.85107 Item Value Threshold Converged? Maximum Force 0.001741 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.030612 0.001800 NO RMS Displacement 0.008625 0.001200 NO Predicted change in Energy= 3.585698D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071313 -1.650665 -1.123509 2 6 0 -0.705308 -1.542048 0.022076 3 6 0 -1.559020 -0.338563 0.218929 4 6 0 -1.033847 0.918251 -0.380115 5 6 0 0.203119 0.767960 -1.174655 6 6 0 0.533540 -0.460942 -1.728075 7 1 0 0.438765 -2.613603 -1.463867 8 1 0 -0.915812 -2.411354 0.647746 9 6 0 -2.724196 -0.427346 0.874350 10 6 0 -1.627586 2.111387 -0.227716 11 1 0 0.630881 1.683612 -1.587418 12 1 0 1.249233 -0.522118 -2.550531 13 16 0 1.430126 0.372818 0.739482 14 8 0 2.784239 0.435557 0.285533 15 8 0 0.664443 -0.800688 1.186913 16 1 0 -2.533185 2.260932 0.340109 17 1 0 -1.254493 3.021874 -0.671171 18 1 0 -3.393403 0.409515 1.018369 19 1 0 -3.093381 -1.344261 1.311548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388274 0.000000 3 C 2.486310 1.488607 0.000000 4 C 2.893674 2.514512 1.488033 0.000000 5 C 2.422754 2.755638 2.504317 1.477825 0.000000 6 C 1.412301 2.401366 2.860875 2.485130 1.387678 7 H 1.085409 2.159898 3.463921 3.977071 3.402078 8 H 2.165735 1.091544 2.212253 3.486646 3.831604 9 C 3.647304 2.458626 1.339812 2.498318 3.767805 10 C 4.223949 3.776318 2.491274 1.341389 2.460279 11 H 3.412584 3.844575 3.485361 2.194237 1.091683 12 H 2.167373 3.388037 3.948402 3.463787 2.156777 13 S 3.067832 2.956597 3.116413 2.760826 2.307727 14 O 3.701039 4.019611 4.412209 3.905619 2.984094 15 O 2.532255 1.944912 2.468672 2.880021 2.872365 16 H 4.922011 4.231423 2.778679 2.137646 3.465666 17 H 4.878012 4.648825 3.489634 2.135094 2.730982 18 H 4.564674 3.468004 2.136279 2.789637 4.227625 19 H 4.004832 2.721167 2.135301 3.496050 4.637844 6 7 8 9 10 6 C 0.000000 7 H 2.170883 0.000000 8 H 3.398419 2.516881 0.000000 9 C 4.169723 4.500145 2.694048 0.000000 10 C 3.679459 5.303150 4.661356 2.976956 0.000000 11 H 2.151365 4.303281 4.914973 4.666153 2.670666 12 H 1.091968 2.492390 4.299489 5.246611 4.539483 13 S 2.754607 3.841386 3.641903 4.232829 3.647971 14 O 3.150234 4.225994 4.682571 5.606617 4.747212 15 O 2.937638 3.219351 2.319946 3.423442 3.966706 16 H 4.592471 5.987312 4.953867 2.747496 1.079305 17 H 4.055135 5.937515 5.601269 4.055339 1.079276 18 H 4.870475 5.475970 3.772681 1.081164 2.750855 19 H 4.813950 4.667999 2.514186 1.080821 4.057017 11 12 13 14 15 11 H 0.000000 12 H 2.484992 0.000000 13 S 2.787729 3.414354 0.000000 14 O 3.114889 3.364022 1.429554 0.000000 15 O 3.724216 3.793161 1.470912 2.614253 0.000000 16 H 3.749663 5.514332 4.408210 5.622274 4.507264 17 H 2.486984 4.728691 4.026738 4.890365 4.663344 18 H 4.960676 5.929507 4.831724 6.221011 4.237820 19 H 5.607330 5.869402 4.872139 6.226305 3.798980 16 17 18 19 16 H 0.000000 17 H 1.799103 0.000000 18 H 2.151222 3.775433 0.000000 19 H 3.775570 5.135739 1.803246 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 -0.119153 -1.603190 1.177944 2 6 0 0.680690 -1.553229 0.044339 3 6 0 1.562041 -0.374926 -0.180987 4 6 0 1.051292 0.913686 0.360176 5 6 0 -0.203030 0.817743 1.135701 6 6 0 -0.568437 -0.382625 1.728360 7 1 0 -0.512242 -2.545192 1.547031 8 1 0 0.885208 -2.449567 -0.544065 9 6 0 2.737184 -0.511167 -0.809932 10 6 0 1.671732 2.088397 0.174619 11 1 0 -0.619827 1.756543 1.505441 12 1 0 -1.300403 -0.398625 2.538523 13 16 0 -1.401927 0.374279 -0.785650 14 8 0 -2.762711 0.480541 -0.360678 15 8 0 -0.651898 -0.830036 -1.173807 16 1 0 2.590577 2.198643 -0.380780 17 1 0 1.308908 3.022135 0.576277 18 1 0 3.425715 0.306441 -0.972281 19 1 0 3.095855 -1.451014 -1.205173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5609952 0.9412435 0.8577825 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7288641504 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\endo ts extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001429 -0.000406 0.001154 Ang= 0.22 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) = 0.644245160498E-02 A.U. after 15 cycles NFock= 14 Conv=0.20D-08 -V/T= 1.0002 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 -0.000011454 -0.000065679 0.000093722 2 6 -0.000304471 -0.000045371 -0.000174510 3 6 0.000108260 -0.000004703 -0.000057126 4 6 0.000046172 -0.000040661 0.000042095 5 6 -0.000062812 0.000010028 -0.000073292 6 6 0.000026162 0.000058833 -0.000094471 7 1 0.000049458 -0.000006765 0.000032904 8 1 0.000034959 0.000049738 0.000017813 9 6 0.000020850 0.000012180 0.000076888 10 6 -0.000003427 0.000015762 -0.000000839 11 1 0.000024603 -0.000002748 0.000041106 12 1 0.000031825 -0.000014552 0.000015053 13 16 -0.000022998 0.000109524 0.000059311 14 8 -0.000044926 0.000014257 -0.000022487 15 8 0.000112390 -0.000092625 0.000040893 16 1 -0.000001958 0.000001616 -0.000002698 17 1 0.000000950 0.000000911 0.000002761 18 1 -0.000001469 0.000000287 0.000002493 19 1 -0.000002113 -0.000000032 0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304471 RMS 0.000065061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158279 RMS 0.000043934 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 --- -0.04178 0.00367 0.00945 0.01070 0.01245 Eigenvalues --- 0.01708 0.01805 0.01933 0.01997 0.02076 Eigenvalues --- 0.02445 0.02854 0.03778 0.04401 0.04457 Eigenvalues --- 0.04671 0.06723 0.07856 0.08530 0.08568 Eigenvalues --- 0.08732 0.10156 0.10504 0.10698 0.10809 Eigenvalues --- 0.10944 0.13587 0.13732 0.14909 0.15439 Eigenvalues --- 0.17916 0.18573 0.26008 0.26323 0.26853 Eigenvalues --- 0.26927 0.27266 0.27922 0.27946 0.28084 Eigenvalues --- 0.31943 0.37049 0.37791 0.39222 0.46042 Eigenvalues --- 0.49592 0.57607 0.60867 0.72626 0.75537 Eigenvalues --- 0.77073 Eigenvectors required to have negative eigenvalues: R6 D11 D12 D36 D1 1 -0.74351 -0.21003 -0.20187 -0.19125 0.17916 D4 D37 R19 D28 D31 1 0.17901 -0.17901 0.15112 0.14561 -0.13139 RFO step: Lambda0=7.903503035D-07 Lambda=-3.71930385D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00399063 RMS(Int)= 0.00001190 Iteration 2 RMS(Cart)= 0.00002507 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62346 -0.00001 0.00000 0.00073 0.00073 2.62418 R2 2.66886 0.00007 0.00000 -0.00059 -0.00059 2.66827 R3 2.05113 0.00001 0.00000 0.00000 0.00000 2.05112 R4 2.81306 -0.00008 0.00000 -0.00001 -0.00001 2.81305 R5 2.06272 -0.00004 0.00000 -0.00004 -0.00004 2.06268 R6 3.67535 0.00009 0.00000 -0.00643 -0.00643 3.66892 R7 2.81198 0.00001 0.00000 -0.00010 -0.00010 2.81187 R8 2.53188 0.00002 0.00000 0.00004 0.00004 2.53191 R9 2.79268 0.00001 0.00000 -0.00008 -0.00008 2.79261 R10 2.53486 0.00002 0.00000 0.00002 0.00002 2.53488 R11 2.62233 0.00000 0.00000 0.00072 0.00072 2.62305 R12 2.06298 -0.00001 0.00000 0.00004 0.00004 2.06302 R13 2.06352 0.00001 0.00000 0.00000 0.00000 2.06352 R14 2.04310 0.00000 0.00000 0.00004 0.00004 2.04314 R15 2.04245 0.00000 0.00000 0.00002 0.00002 2.04248 R16 2.03959 0.00000 0.00000 -0.00003 -0.00003 2.03956 R17 2.03954 0.00000 0.00000 0.00001 0.00001 2.03955 R18 2.70147 -0.00003 0.00000 0.00026 0.00026 2.70173 R19 2.77962 0.00005 0.00000 0.00124 0.00124 2.78086 A1 2.06056 0.00003 0.00000 -0.00031 -0.00031 2.06026 A2 2.11478 -0.00001 0.00000 -0.00030 -0.00030 2.11449 A3 2.09707 -0.00001 0.00000 0.00046 0.00046 2.09753 A4 2.08656 0.00005 0.00000 0.00033 0.00033 2.08689 A5 2.11597 -0.00005 0.00000 -0.00021 -0.00021 2.11577 A6 1.70122 0.00004 0.00000 -0.00123 -0.00124 1.69999 A7 2.04594 0.00003 0.00000 -0.00011 -0.00011 2.04583 A8 1.58733 -0.00012 0.00000 0.00186 0.00186 1.58918 A9 1.66704 0.00000 0.00000 -0.00061 -0.00061 1.66643 A10 2.01219 -0.00002 0.00000 -0.00005 -0.00005 2.01214 A11 2.10582 0.00001 0.00000 -0.00002 -0.00002 2.10581 A12 2.16498 0.00001 0.00000 0.00010 0.00010 2.16508 A13 2.01081 0.00002 0.00000 -0.00027 -0.00027 2.01054 A14 2.15234 0.00000 0.00000 0.00010 0.00010 2.15243 A15 2.12003 -0.00002 0.00000 0.00018 0.00018 2.12021 A16 2.09877 0.00003 0.00000 -0.00018 -0.00018 2.09859 A17 2.03304 -0.00001 0.00000 -0.00001 -0.00001 2.03303 A18 2.09289 0.00000 0.00000 -0.00043 -0.00043 2.09246 A19 2.09136 -0.00006 0.00000 -0.00031 -0.00031 2.09105 A20 2.08258 0.00002 0.00000 0.00031 0.00031 2.08289 A21 2.10140 0.00004 0.00000 -0.00011 -0.00011 2.10129 A22 2.15575 0.00000 0.00000 -0.00003 -0.00003 2.15573 A23 2.15454 0.00000 0.00000 0.00004 0.00004 2.15458 A24 1.97289 0.00000 0.00000 -0.00001 -0.00001 1.97288 A25 2.15845 0.00000 0.00000 0.00009 0.00009 2.15854 A26 2.15397 0.00000 0.00000 -0.00008 -0.00008 2.15390 A27 1.97070 0.00000 0.00000 -0.00002 -0.00002 1.97068 A28 2.24552 0.00006 0.00000 -0.00088 -0.00088 2.24465 A29 2.08121 -0.00008 0.00000 0.00027 0.00027 2.08148 D1 0.51322 -0.00006 0.00000 0.00059 0.00059 0.51381 D2 -2.91616 0.00004 0.00000 0.00066 0.00066 -2.91550 D3 -1.15125 0.00005 0.00000 -0.00091 -0.00091 -1.15216 D4 -2.78532 -0.00008 0.00000 -0.00043 -0.00043 -2.78574 D5 0.06849 0.00002 0.00000 -0.00035 -0.00035 0.06813 D6 1.83340 0.00003 0.00000 -0.00193 -0.00193 1.83147 D7 -0.00319 0.00004 0.00000 -0.00037 -0.00037 -0.00356 D8 3.00464 0.00000 0.00000 -0.00127 -0.00127 3.00336 D9 -2.98949 0.00006 0.00000 0.00070 0.00070 -2.98879 D10 0.01833 0.00002 0.00000 -0.00020 -0.00019 0.01814 D11 -0.54093 0.00005 0.00000 0.00144 0.00144 -0.53949 D12 2.58028 0.00007 0.00000 0.00319 0.00319 2.58347 D13 2.87709 -0.00003 0.00000 0.00139 0.00139 2.87848 D14 -0.28488 -0.00001 0.00000 0.00314 0.00314 -0.28174 D15 1.18944 0.00003 0.00000 0.00112 0.00112 1.19056 D16 -1.97253 0.00005 0.00000 0.00287 0.00287 -1.96966 D17 0.89177 0.00016 0.00000 0.01047 0.01047 0.90224 D18 -1.20223 0.00013 0.00000 0.00995 0.00995 -1.19228 D19 3.03076 0.00011 0.00000 0.00988 0.00988 3.04064 D20 0.08157 0.00000 0.00000 -0.00351 -0.00351 0.07807 D21 -3.06502 0.00001 0.00000 -0.00248 -0.00248 -3.06750 D22 -3.03887 -0.00002 0.00000 -0.00532 -0.00532 -3.04419 D23 0.09773 -0.00002 0.00000 -0.00430 -0.00430 0.09343 D24 -3.10901 -0.00001 0.00000 -0.00118 -0.00118 -3.11019 D25 0.02961 -0.00001 0.00000 -0.00139 -0.00139 0.02822 D26 0.01035 0.00001 0.00000 0.00073 0.00073 0.01108 D27 -3.13422 0.00001 0.00000 0.00052 0.00052 -3.13370 D28 0.40612 -0.00003 0.00000 0.00387 0.00387 0.40999 D29 -3.09641 0.00003 0.00000 0.00197 0.00197 -3.09443 D30 -2.73057 -0.00003 0.00000 0.00286 0.00286 -2.72771 D31 0.05009 0.00003 0.00000 0.00097 0.00097 0.05105 D32 0.00001 0.00000 0.00000 -0.00072 -0.00072 -0.00071 D33 -3.12849 0.00000 0.00000 -0.00042 -0.00042 -3.12890 D34 3.13630 0.00000 0.00000 0.00037 0.00037 3.13667 D35 0.00780 0.00000 0.00000 0.00067 0.00067 0.00847 D36 -0.46753 0.00003 0.00000 -0.00189 -0.00188 -0.46941 D37 2.80929 0.00007 0.00000 -0.00101 -0.00101 2.80828 D38 3.04734 -0.00003 0.00000 -0.00001 -0.00001 3.04733 D39 0.04098 0.00001 0.00000 0.00086 0.00086 0.04184 D40 -1.85107 0.00007 0.00000 -0.00754 -0.00754 -1.85861 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.017143 0.001800 NO RMS Displacement 0.003993 0.001200 NO Predicted change in Energy=-1.464469D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070523 -1.651235 -1.125652 2 6 0 -0.706063 -1.542608 0.020422 3 6 0 -1.558640 -0.338555 0.218689 4 6 0 -1.033400 0.917901 -0.380913 5 6 0 0.204851 0.767163 -1.173286 6 6 0 0.534238 -0.461616 -1.728549 7 1 0 0.437104 -2.614405 -1.466291 8 1 0 -0.917228 -2.412250 0.645369 9 6 0 -2.721998 -0.426255 0.877518 10 6 0 -1.627452 2.111065 -0.229868 11 1 0 0.633919 1.682736 -1.584928 12 1 0 1.250712 -0.522301 -2.550360 13 16 0 1.424232 0.373046 0.741528 14 8 0 2.778690 0.444629 0.289488 15 8 0 0.664560 -0.807585 1.182571 16 1 0 -2.533800 2.260892 0.336654 17 1 0 -1.253940 3.021293 -0.673520 18 1 0 -3.389906 0.411306 1.023641 19 1 0 -3.090975 -1.342902 1.315485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388658 0.000000 3 C 2.486876 1.488604 0.000000 4 C 2.893742 2.514423 1.487980 0.000000 5 C 2.422594 2.754949 2.504019 1.477783 0.000000 6 C 1.411988 2.401206 2.861297 2.485292 1.388059 7 H 1.085408 2.160068 3.464338 3.977136 3.402174 8 H 2.165943 1.091524 2.212165 3.486640 3.830826 9 C 3.648485 2.458628 1.339831 2.498353 3.767823 10 C 4.223796 3.776365 2.491301 1.341400 2.460376 11 H 3.412288 3.843897 3.485107 2.194214 1.091706 12 H 2.167286 3.388055 3.948906 3.463791 2.157052 13 S 3.068648 2.954299 3.110830 2.756211 2.304069 14 O 3.705325 4.020573 4.408041 3.899417 2.977983 15 O 2.528343 1.941509 2.468132 2.881815 2.870754 16 H 4.921948 4.231694 2.778845 2.137692 3.465741 17 H 4.877617 4.648754 3.489622 2.135068 2.731106 18 H 4.565972 3.468031 2.136299 2.789719 4.227931 19 H 4.006157 2.721191 2.135351 3.496086 4.637761 6 7 8 9 10 6 C 0.000000 7 H 2.170879 0.000000 8 H 3.398118 2.516780 0.000000 9 C 4.170840 4.501262 2.693560 0.000000 10 C 3.679352 5.302942 4.661634 2.976966 0.000000 11 H 2.151466 4.303281 4.914182 4.666225 2.670853 12 H 1.091967 2.492802 4.299366 5.248047 4.539067 13 S 2.755001 3.843663 3.639994 4.224760 3.643776 14 O 3.151400 4.233612 4.684892 5.600159 4.739286 15 O 2.934502 3.214467 2.316374 3.421585 3.970747 16 H 4.592381 5.987102 4.954479 2.747491 1.079288 17 H 4.054790 5.937104 5.601449 4.055428 1.079284 18 H 4.871903 5.477288 3.772226 1.081184 2.750765 19 H 4.815078 4.669297 2.513512 1.080834 4.057081 11 12 13 14 15 11 H 0.000000 12 H 2.484890 0.000000 13 S 2.784291 3.415887 0.000000 14 O 3.105863 3.366661 1.429692 0.000000 15 O 3.723129 3.789424 1.471567 2.614418 0.000000 16 H 3.749825 5.513941 4.403851 5.614587 4.512276 17 H 2.487250 4.727882 4.023454 4.881463 4.667551 18 H 4.961082 5.931310 4.822549 6.212219 4.236703 19 H 5.607291 5.870979 4.864258 6.221006 3.795824 16 17 18 19 16 H 0.000000 17 H 1.799084 0.000000 18 H 2.150776 3.775545 0.000000 19 H 3.775696 5.135858 1.803268 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 -0.118187 -1.605587 1.177900 2 6 0 0.681718 -1.553194 0.043978 3 6 0 1.560837 -0.373158 -0.180978 4 6 0 1.048667 0.913824 0.362569 5 6 0 -0.206907 0.815012 1.135625 6 6 0 -0.570200 -0.386406 1.728347 7 1 0 -0.509530 -2.548751 1.545873 8 1 0 0.887833 -2.448792 -0.544958 9 6 0 2.734457 -0.506332 -0.813456 10 6 0 1.668259 2.089487 0.180158 11 1 0 -0.625960 1.752765 1.505538 12 1 0 -1.303007 -0.403828 2.537718 13 16 0 -1.397477 0.374024 -0.787083 14 8 0 -2.758556 0.487098 -0.364356 15 8 0 -0.652478 -0.835758 -1.170379 16 1 0 2.587791 2.201763 -0.373661 17 1 0 1.304037 3.022037 0.583329 18 1 0 3.420955 0.312837 -0.976682 19 1 0 3.093915 -1.445005 -1.210804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589925 0.9431136 0.8590471 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7913254807 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\endo ts extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000542 0.000352 -0.000235 Ang= -0.08 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) = 0.644128624998E-02 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 1.0002 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 0.000118715 0.000090422 -0.000231513 2 6 0.000090270 0.000043910 0.000207477 3 6 -0.000032831 0.000008769 -0.000019220 4 6 -0.000070651 0.000026424 0.000018270 5 6 -0.000018969 0.000159650 0.000161645 6 6 0.000013779 -0.000270543 -0.000025893 7 1 0.000009318 0.000001158 -0.000004380 8 1 -0.000017424 -0.000022332 -0.000003847 9 6 0.000020627 0.000008664 0.000024036 10 6 -0.000018915 -0.000010543 -0.000025476 11 1 0.000008821 0.000014178 -0.000003328 12 1 -0.000001091 -0.000004503 -0.000000678 13 16 0.000155331 0.000135013 -0.000200361 14 8 0.000055059 0.000003592 0.000009906 15 8 -0.000311440 -0.000186207 0.000089559 16 1 0.000000590 0.000001510 0.000001697 17 1 0.000000513 0.000000024 0.000000431 18 1 -0.000000789 0.000001721 0.000001764 19 1 -0.000000914 -0.000000907 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311440 RMS 0.000092845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000276894 RMS 0.000058822 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 --- -0.03923 0.00172 0.01022 0.01168 0.01487 Eigenvalues --- 0.01717 0.01805 0.01931 0.02001 0.02080 Eigenvalues --- 0.02454 0.02860 0.03763 0.04414 0.04480 Eigenvalues --- 0.04806 0.06717 0.07855 0.08530 0.08568 Eigenvalues --- 0.08742 0.10147 0.10503 0.10699 0.10809 Eigenvalues --- 0.10943 0.13641 0.13750 0.14909 0.15451 Eigenvalues --- 0.17913 0.18777 0.26009 0.26320 0.26853 Eigenvalues --- 0.26927 0.27262 0.27924 0.27946 0.28084 Eigenvalues --- 0.31547 0.37068 0.37784 0.39220 0.45997 Eigenvalues --- 0.49595 0.57608 0.60867 0.72693 0.75538 Eigenvalues --- 0.77071 Eigenvectors required to have negative eigenvalues: R6 D36 D37 D11 D28 1 0.75880 0.19505 0.17867 0.17615 -0.17067 D1 D4 R19 D12 D31 1 -0.16582 -0.16208 -0.15521 0.14817 0.12599 RFO step: Lambda0=1.232353214D-06 Lambda=-2.67899341D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00478026 RMS(Int)= 0.00000474 Iteration 2 RMS(Cart)= 0.00000840 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62418 0.00017 0.00000 -0.00014 -0.00014 2.62405 R2 2.66827 -0.00011 0.00000 0.00001 0.00001 2.66828 R3 2.05112 0.00000 0.00000 0.00003 0.00003 2.05116 R4 2.81305 0.00005 0.00000 -0.00006 -0.00006 2.81299 R5 2.06268 0.00002 0.00000 0.00007 0.00007 2.06276 R6 3.66892 -0.00015 0.00000 0.00293 0.00293 3.67185 R7 2.81187 -0.00004 0.00000 -0.00007 -0.00007 2.81180 R8 2.53191 0.00000 0.00000 0.00007 0.00007 2.53198 R9 2.79261 0.00002 0.00000 0.00006 0.00006 2.79266 R10 2.53488 0.00000 0.00000 -0.00001 -0.00001 2.53486 R11 2.62305 0.00023 0.00000 0.00002 0.00002 2.62307 R12 2.06302 0.00002 0.00000 0.00001 0.00001 2.06304 R13 2.06352 0.00000 0.00000 0.00002 0.00002 2.06353 R14 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R15 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R16 2.03956 0.00000 0.00000 0.00002 0.00002 2.03957 R17 2.03955 0.00000 0.00000 0.00001 0.00001 2.03956 R18 2.70173 0.00005 0.00000 0.00004 0.00004 2.70177 R19 2.78086 0.00028 0.00000 0.00000 0.00000 2.78086 A1 2.06026 -0.00005 0.00000 0.00007 0.00007 2.06032 A2 2.11449 0.00003 0.00000 0.00002 0.00002 2.11450 A3 2.09753 0.00002 0.00000 -0.00013 -0.00013 2.09740 A4 2.08689 0.00002 0.00000 0.00068 0.00068 2.08757 A5 2.11577 0.00004 0.00000 -0.00015 -0.00015 2.11562 A6 1.69999 -0.00008 0.00000 -0.00011 -0.00010 1.69988 A7 2.04583 -0.00005 0.00000 -0.00039 -0.00039 2.04544 A8 1.58918 0.00005 0.00000 -0.00136 -0.00136 1.58782 A9 1.66643 0.00003 0.00000 0.00095 0.00095 1.66738 A10 2.01214 0.00004 0.00000 0.00023 0.00023 2.01236 A11 2.10581 -0.00002 0.00000 -0.00006 -0.00006 2.10575 A12 2.16508 -0.00002 0.00000 -0.00014 -0.00014 2.16494 A13 2.01054 -0.00004 0.00000 0.00005 0.00004 2.01058 A14 2.15243 0.00002 0.00000 0.00018 0.00018 2.15261 A15 2.12021 0.00002 0.00000 -0.00023 -0.00023 2.11998 A16 2.09859 0.00001 0.00000 -0.00040 -0.00040 2.09819 A17 2.03303 -0.00001 0.00000 0.00007 0.00007 2.03311 A18 2.09246 -0.00001 0.00000 0.00015 0.00015 2.09261 A19 2.09105 0.00002 0.00000 -0.00002 -0.00002 2.09102 A20 2.08289 -0.00001 0.00000 -0.00001 -0.00001 2.08288 A21 2.10129 0.00000 0.00000 0.00004 0.00004 2.10133 A22 2.15573 0.00000 0.00000 0.00004 0.00004 2.15576 A23 2.15458 0.00000 0.00000 -0.00002 -0.00002 2.15455 A24 1.97288 0.00000 0.00000 -0.00001 -0.00001 1.97287 A25 2.15854 0.00000 0.00000 0.00002 0.00002 2.15855 A26 2.15390 0.00000 0.00000 -0.00001 -0.00001 2.15389 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24465 -0.00001 0.00000 -0.00009 -0.00009 2.24456 A29 2.08148 -0.00011 0.00000 -0.00104 -0.00104 2.08044 D1 0.51381 0.00001 0.00000 -0.00096 -0.00097 0.51284 D2 -2.91550 0.00000 0.00000 -0.00048 -0.00048 -2.91598 D3 -1.15216 0.00000 0.00000 0.00055 0.00055 -1.15161 D4 -2.78574 0.00000 0.00000 -0.00132 -0.00132 -2.78706 D5 0.06813 -0.00001 0.00000 -0.00084 -0.00084 0.06729 D6 1.83147 -0.00001 0.00000 0.00020 0.00020 1.83167 D7 -0.00356 -0.00002 0.00000 -0.00102 -0.00102 -0.00459 D8 3.00336 -0.00001 0.00000 -0.00096 -0.00096 3.00240 D9 -2.98879 -0.00001 0.00000 -0.00068 -0.00068 -2.98948 D10 0.01814 0.00000 0.00000 -0.00062 -0.00062 0.01752 D11 -0.53949 0.00000 0.00000 0.00463 0.00463 -0.53486 D12 2.58347 0.00001 0.00000 0.00620 0.00620 2.58968 D13 2.87848 -0.00001 0.00000 0.00413 0.00413 2.88261 D14 -0.28174 0.00001 0.00000 0.00571 0.00571 -0.27604 D15 1.19056 -0.00006 0.00000 0.00380 0.00380 1.19436 D16 -1.96966 -0.00005 0.00000 0.00537 0.00537 -1.96429 D17 0.90224 -0.00013 0.00000 -0.00203 -0.00203 0.90021 D18 -1.19228 -0.00014 0.00000 -0.00249 -0.00249 -1.19477 D19 3.04064 -0.00010 0.00000 -0.00200 -0.00200 3.03864 D20 0.07807 -0.00004 0.00000 -0.00595 -0.00595 0.07211 D21 -3.06750 -0.00002 0.00000 -0.00700 -0.00700 -3.07450 D22 -3.04419 -0.00005 0.00000 -0.00759 -0.00759 -3.05178 D23 0.09343 -0.00004 0.00000 -0.00863 -0.00863 0.08480 D24 -3.11019 -0.00001 0.00000 -0.00128 -0.00128 -3.11147 D25 0.02822 -0.00001 0.00000 -0.00127 -0.00127 0.02695 D26 0.01108 0.00001 0.00000 0.00044 0.00044 0.01152 D27 -3.13370 0.00001 0.00000 0.00045 0.00045 -3.13325 D28 0.40999 0.00003 0.00000 0.00419 0.00419 0.41418 D29 -3.09443 0.00002 0.00000 0.00370 0.00370 -3.09073 D30 -2.72771 0.00002 0.00000 0.00521 0.00521 -2.72250 D31 0.05105 0.00000 0.00000 0.00472 0.00472 0.05578 D32 -0.00071 -0.00001 0.00000 0.00011 0.00011 -0.00059 D33 -3.12890 -0.00001 0.00000 0.00007 0.00007 -3.12883 D34 3.13667 0.00001 0.00000 -0.00099 -0.00099 3.13568 D35 0.00847 0.00001 0.00000 -0.00103 -0.00103 0.00744 D36 -0.46941 -0.00001 0.00000 -0.00053 -0.00052 -0.46994 D37 2.80828 -0.00002 0.00000 -0.00058 -0.00058 2.80770 D38 3.04733 0.00001 0.00000 0.00000 0.00000 3.04732 D39 0.04184 0.00000 0.00000 -0.00006 -0.00006 0.04177 D40 -1.85861 -0.00006 0.00000 0.00082 0.00082 -1.85779 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.015561 0.001800 NO RMS Displacement 0.004780 0.001200 NO Predicted change in Energy=-7.232968D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070318 -1.650005 -1.127514 2 6 0 -0.707465 -1.542853 0.017798 3 6 0 -1.558521 -0.338223 0.218833 4 6 0 -1.034269 0.918147 -0.381725 5 6 0 0.205995 0.768388 -1.171185 6 6 0 0.535879 -0.459716 -1.727667 7 1 0 0.436694 -2.612830 -1.469402 8 1 0 -0.920450 -2.413699 0.640514 9 6 0 -2.719249 -0.424947 0.882488 10 6 0 -1.631262 2.110381 -0.235069 11 1 0 0.636291 1.684463 -1.580441 12 1 0 1.253947 -0.519551 -2.548160 13 16 0 1.425107 0.369666 0.742612 14 8 0 2.779936 0.439009 0.291269 15 8 0 0.663422 -0.809750 1.183438 16 1 0 -2.539613 2.259561 0.328425 17 1 0 -1.258305 3.020423 -0.679580 18 1 0 -3.385596 0.413277 1.031875 19 1 0 -3.087428 -1.341422 1.321490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388585 0.000000 3 C 2.487276 1.488572 0.000000 4 C 2.893392 2.514546 1.487943 0.000000 5 C 2.422590 2.754982 2.504048 1.477813 0.000000 6 C 1.411992 2.401195 2.861841 2.485041 1.388068 7 H 1.085426 2.160027 3.464804 3.976754 3.402175 8 H 2.165819 1.091563 2.211911 3.486993 3.831032 9 C 3.650008 2.458593 1.339868 2.498257 3.768112 10 C 4.222836 3.776700 2.491381 1.341392 2.460239 11 H 3.412352 3.843906 3.485089 2.194295 1.091714 12 H 2.167288 3.387982 3.949571 3.463574 2.157093 13 S 3.067881 2.954817 3.110866 2.759256 2.303873 14 O 3.703911 4.020513 4.408123 3.902647 2.978663 15 O 2.529487 1.943061 2.467758 2.884011 2.871239 16 H 4.920997 4.232211 2.779034 2.137701 3.465659 17 H 4.876350 4.649005 3.489667 2.135059 2.730845 18 H 4.567652 3.468024 2.136350 2.789606 4.228369 19 H 4.008018 2.721105 2.135373 3.496006 4.638034 6 7 8 9 10 6 C 0.000000 7 H 2.170816 0.000000 8 H 3.398121 2.516593 0.000000 9 C 4.172526 4.503132 2.692464 0.000000 10 C 3.678281 5.301768 4.662532 2.976665 0.000000 11 H 2.151571 4.303359 4.914368 4.666399 2.670811 12 H 1.091975 2.492677 4.299237 5.250198 4.537771 13 S 2.753339 3.842557 3.641316 4.222162 3.650663 14 O 3.149540 4.231367 4.685378 5.597945 4.746492 15 O 2.934847 3.215597 2.318635 3.417763 3.975539 16 H 4.591365 5.985882 4.955648 2.746969 1.079296 17 H 4.053264 5.935519 5.602363 4.055241 1.079288 18 H 4.873927 5.479381 3.771194 1.081182 2.750091 19 H 4.816962 4.671723 2.511832 1.080836 4.056876 11 12 13 14 15 11 H 0.000000 12 H 2.485087 0.000000 13 S 2.783433 3.413090 0.000000 14 O 3.106391 3.363010 1.429714 0.000000 15 O 3.723018 3.789164 1.471569 2.614383 0.000000 16 H 3.749783 5.512649 4.411605 5.622579 4.517870 17 H 2.487134 4.725931 4.031109 4.890157 4.672697 18 H 4.961420 5.933985 4.819589 6.209907 4.232412 19 H 5.607430 5.873432 4.860647 6.217495 3.790858 16 17 18 19 16 H 0.000000 17 H 1.799092 0.000000 18 H 2.149255 3.775136 0.000000 19 H 3.775363 5.135724 1.803261 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 -0.121498 -1.597420 1.187659 2 6 0 0.679363 -1.553915 0.054126 3 6 0 1.559884 -0.376661 -0.179545 4 6 0 1.052025 0.914111 0.358938 5 6 0 -0.205507 0.823022 1.129811 6 6 0 -0.572113 -0.373900 1.729570 7 1 0 -0.514884 -2.537443 1.561495 8 1 0 0.884844 -2.453985 -0.528250 9 6 0 2.730472 -0.514946 -0.816607 10 6 0 1.677316 2.086537 0.175201 11 1 0 -0.623303 1.764003 1.492909 12 1 0 -1.306282 -0.384795 2.537832 13 16 0 -1.397560 0.371206 -0.789226 14 8 0 -2.758642 0.487422 -0.367289 15 8 0 -0.653635 -0.841063 -1.166710 16 1 0 2.598899 2.193313 -0.376309 17 1 0 1.316057 3.021748 0.574869 18 1 0 3.417466 0.302287 -0.987265 19 1 0 3.086714 -1.456257 -1.210602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589642 0.9424079 0.8590168 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7722073194 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\endo ts extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002600 -0.000065 0.000966 Ang= 0.32 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) = 0.644073453554E-02 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 1.0002 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 0.000064542 0.000037467 -0.000084103 2 6 -0.000021510 0.000000342 0.000090318 3 6 0.000021041 0.000002713 0.000035426 4 6 -0.000021269 0.000010377 0.000023545 5 6 0.000012452 0.000081337 0.000061840 6 6 0.000013740 -0.000140734 -0.000069926 7 1 0.000000088 -0.000002841 -0.000003876 8 1 0.000035845 0.000002375 0.000007397 9 6 -0.000001681 -0.000000543 -0.000005905 10 6 0.000001413 -0.000006716 -0.000002992 11 1 -0.000003106 0.000013314 -0.000013309 12 1 -0.000003235 -0.000004153 -0.000003665 13 16 0.000062677 0.000082208 -0.000010564 14 8 0.000034181 0.000004057 -0.000011786 15 8 -0.000196363 -0.000080006 -0.000015734 16 1 -0.000000275 -0.000000001 0.000001533 17 1 0.000001030 0.000000967 0.000000948 18 1 -0.000000029 -0.000000197 -0.000000099 19 1 0.000000457 0.000000033 0.000000954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196363 RMS 0.000045646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125968 RMS 0.000030083 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 --- -0.04011 0.00189 0.01017 0.01151 0.01383 Eigenvalues --- 0.01714 0.01801 0.01931 0.02000 0.02073 Eigenvalues --- 0.02442 0.02863 0.03752 0.04412 0.04476 Eigenvalues --- 0.04778 0.06723 0.07859 0.08530 0.08569 Eigenvalues --- 0.08743 0.10146 0.10503 0.10699 0.10809 Eigenvalues --- 0.10943 0.13659 0.13776 0.14909 0.15457 Eigenvalues --- 0.17914 0.18869 0.26009 0.26320 0.26853 Eigenvalues --- 0.26927 0.27261 0.27926 0.27946 0.28084 Eigenvalues --- 0.31508 0.37082 0.37781 0.39228 0.45992 Eigenvalues --- 0.49593 0.57612 0.60871 0.72624 0.75538 Eigenvalues --- 0.77065 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D37 D1 1 0.76142 0.20265 -0.19722 0.18241 -0.16926 R19 D11 D4 D30 A28 1 -0.16173 0.16048 -0.15678 -0.14648 0.12865 RFO step: Lambda0=2.734882279D-07 Lambda=-5.51768613D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068682 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62405 0.00010 0.00000 -0.00010 -0.00010 2.62395 R2 2.66828 -0.00004 0.00000 0.00012 0.00012 2.66840 R3 2.05116 0.00000 0.00000 0.00002 0.00002 2.05118 R4 2.81299 -0.00001 0.00000 -0.00009 -0.00009 2.81291 R5 2.06276 0.00000 0.00000 -0.00004 -0.00004 2.06272 R6 3.67185 -0.00009 0.00000 0.00086 0.00086 3.67271 R7 2.81180 0.00000 0.00000 0.00005 0.00005 2.81185 R8 2.53198 0.00000 0.00000 0.00001 0.00001 2.53199 R9 2.79266 0.00004 0.00000 0.00005 0.00005 2.79271 R10 2.53486 -0.00001 0.00000 0.00001 0.00001 2.53487 R11 2.62307 0.00012 0.00000 -0.00006 -0.00006 2.62300 R12 2.06304 0.00001 0.00000 0.00000 0.00000 2.06304 R13 2.06353 0.00000 0.00000 -0.00002 -0.00002 2.06351 R14 2.04314 0.00000 0.00000 -0.00001 -0.00001 2.04312 R15 2.04248 0.00000 0.00000 -0.00001 -0.00001 2.04248 R16 2.03957 0.00000 0.00000 0.00001 0.00001 2.03958 R17 2.03956 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.70177 0.00004 0.00000 -0.00005 -0.00005 2.70172 R19 2.78086 0.00013 0.00000 -0.00010 -0.00010 2.78076 A1 2.06032 0.00001 0.00000 0.00021 0.00021 2.06053 A2 2.11450 0.00000 0.00000 -0.00003 -0.00003 2.11447 A3 2.09740 -0.00001 0.00000 -0.00013 -0.00013 2.09727 A4 2.08757 0.00001 0.00000 0.00025 0.00025 2.08782 A5 2.11562 -0.00001 0.00000 -0.00014 -0.00014 2.11548 A6 1.69988 0.00006 0.00000 0.00042 0.00042 1.70030 A7 2.04544 0.00001 0.00000 0.00022 0.00022 2.04566 A8 1.58782 -0.00007 0.00000 -0.00135 -0.00135 1.58647 A9 1.66738 -0.00001 0.00000 -0.00029 -0.00029 1.66709 A10 2.01236 0.00000 0.00000 0.00001 0.00001 2.01238 A11 2.10575 0.00000 0.00000 0.00002 0.00002 2.10577 A12 2.16494 0.00000 0.00000 -0.00003 -0.00003 2.16491 A13 2.01058 0.00001 0.00000 0.00015 0.00015 2.01073 A14 2.15261 -0.00001 0.00000 -0.00006 -0.00006 2.15255 A15 2.11998 0.00000 0.00000 -0.00009 -0.00009 2.11989 A16 2.09819 0.00000 0.00000 0.00014 0.00014 2.09833 A17 2.03311 0.00000 0.00000 -0.00003 -0.00003 2.03307 A18 2.09261 0.00000 0.00000 0.00005 0.00005 2.09266 A19 2.09102 -0.00003 0.00000 -0.00003 -0.00003 2.09100 A20 2.08288 0.00001 0.00000 -0.00004 -0.00004 2.08284 A21 2.10133 0.00002 0.00000 0.00008 0.00008 2.10141 A22 2.15576 0.00000 0.00000 0.00002 0.00002 2.15578 A23 2.15455 0.00000 0.00000 -0.00002 -0.00002 2.15453 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15855 0.00000 0.00000 -0.00001 -0.00001 2.15854 A26 2.15389 0.00000 0.00000 0.00002 0.00002 2.15390 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97067 A28 2.24456 0.00001 0.00000 0.00026 0.00026 2.24482 A29 2.08044 0.00008 0.00000 0.00045 0.00045 2.08089 D1 0.51284 -0.00001 0.00000 -0.00116 -0.00116 0.51168 D2 -2.91598 0.00000 0.00000 0.00024 0.00024 -2.91574 D3 -1.15161 0.00003 0.00000 0.00012 0.00012 -1.15148 D4 -2.78706 -0.00001 0.00000 -0.00081 -0.00081 -2.78787 D5 0.06729 0.00001 0.00000 0.00060 0.00060 0.06789 D6 1.83167 0.00003 0.00000 0.00048 0.00048 1.83215 D7 -0.00459 0.00002 0.00000 0.00052 0.00052 -0.00407 D8 3.00240 0.00001 0.00000 0.00059 0.00059 3.00299 D9 -2.98948 0.00002 0.00000 0.00015 0.00015 -2.98932 D10 0.01752 0.00001 0.00000 0.00023 0.00023 0.01774 D11 -0.53486 0.00000 0.00000 0.00082 0.00082 -0.53405 D12 2.58968 0.00000 0.00000 0.00092 0.00092 2.59060 D13 2.88261 -0.00002 0.00000 -0.00047 -0.00047 2.88214 D14 -0.27604 -0.00002 0.00000 -0.00036 -0.00036 -0.27640 D15 1.19436 0.00003 0.00000 0.00054 0.00054 1.19490 D16 -1.96429 0.00003 0.00000 0.00065 0.00065 -1.96364 D17 0.90021 -0.00001 0.00000 -0.00169 -0.00169 0.89852 D18 -1.19477 -0.00002 0.00000 -0.00177 -0.00177 -1.19654 D19 3.03864 -0.00002 0.00000 -0.00181 -0.00182 3.03682 D20 0.07211 0.00001 0.00000 0.00018 0.00018 0.07229 D21 -3.07450 0.00000 0.00000 0.00012 0.00012 -3.07438 D22 -3.05178 0.00001 0.00000 0.00007 0.00007 -3.05170 D23 0.08480 0.00001 0.00000 0.00001 0.00001 0.08481 D24 -3.11147 0.00000 0.00000 -0.00014 -0.00014 -3.11161 D25 0.02695 0.00000 0.00000 -0.00009 -0.00009 0.02686 D26 0.01152 0.00000 0.00000 -0.00002 -0.00002 0.01150 D27 -3.13325 0.00000 0.00000 0.00003 0.00003 -3.13322 D28 0.41418 0.00000 0.00000 -0.00084 -0.00084 0.41334 D29 -3.09073 -0.00001 0.00000 -0.00037 -0.00037 -3.09110 D30 -2.72250 0.00000 0.00000 -0.00077 -0.00077 -2.72328 D31 0.05578 0.00000 0.00000 -0.00030 -0.00030 0.05548 D32 -0.00059 0.00000 0.00000 0.00003 0.00003 -0.00057 D33 -3.12883 0.00000 0.00000 -0.00001 -0.00001 -3.12884 D34 3.13568 0.00000 0.00000 -0.00004 -0.00004 3.13564 D35 0.00744 0.00000 0.00000 -0.00008 -0.00008 0.00736 D36 -0.46994 -0.00001 0.00000 0.00054 0.00054 -0.46940 D37 2.80770 0.00000 0.00000 0.00048 0.00048 2.80817 D38 3.04732 0.00000 0.00000 0.00007 0.00007 3.04739 D39 0.04177 0.00001 0.00000 0.00001 0.00001 0.04178 D40 -1.85779 0.00000 0.00000 0.00201 0.00201 -1.85578 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.002813 0.001800 NO RMS Displacement 0.000687 0.001200 YES Predicted change in Energy=-1.391361D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070595 -1.650080 -1.127648 2 6 0 -0.707735 -1.543074 0.017246 3 6 0 -1.558523 -0.338365 0.218608 4 6 0 -1.034219 0.918016 -0.381940 5 6 0 0.205721 0.768340 -1.171973 6 6 0 0.535905 -0.459787 -1.728141 7 1 0 0.437388 -2.612852 -1.469278 8 1 0 -0.920237 -2.413906 0.640112 9 6 0 -2.719058 -0.424929 0.882632 10 6 0 -1.630990 2.110311 -0.234846 11 1 0 0.635716 1.684458 -1.581451 12 1 0 1.253933 -0.519722 -2.548647 13 16 0 1.424856 0.370090 0.743334 14 8 0 2.779754 0.438376 0.292119 15 8 0 0.661933 -0.808471 1.184127 16 1 0 -2.539112 2.259503 0.329019 17 1 0 -1.258066 3.020394 -0.679295 18 1 0 -3.385170 0.413407 1.032383 19 1 0 -3.087262 -1.341390 1.321636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388535 0.000000 3 C 2.487373 1.488527 0.000000 4 C 2.893408 2.514539 1.487967 0.000000 5 C 2.422597 2.755227 2.504210 1.477838 0.000000 6 C 1.412057 2.401359 2.862027 2.485133 1.388034 7 H 1.085439 2.159973 3.464955 3.976803 3.402134 8 H 2.165676 1.091544 2.212001 3.487017 3.831204 9 C 3.650257 2.458569 1.339874 2.498265 3.768239 10 C 4.222917 3.776662 2.491362 1.341395 2.460204 11 H 3.412395 3.844171 3.485212 2.194297 1.091714 12 H 2.167311 3.388096 3.949747 3.463719 2.157100 13 S 3.068498 2.955561 3.110916 2.759259 2.305058 14 O 3.703637 4.020482 4.407877 3.902666 2.979611 15 O 2.530275 1.943513 2.466506 2.882751 2.871527 16 H 4.921106 4.232108 2.778968 2.137698 3.465639 17 H 4.876442 4.649008 3.489665 2.135069 2.730779 18 H 4.567934 3.467994 2.136359 2.789607 4.228435 19 H 4.008284 2.721077 2.135363 3.496008 4.638187 6 7 8 9 10 6 C 0.000000 7 H 2.170808 0.000000 8 H 3.398169 2.516396 0.000000 9 C 4.172785 4.503514 2.692694 0.000000 10 C 3.678419 5.301913 4.662538 2.976590 0.000000 11 H 2.151572 4.303346 4.914562 4.666446 2.670702 12 H 1.091965 2.492585 4.299202 5.250459 4.538009 13 S 2.754472 3.843005 3.641531 4.221786 3.650123 14 O 3.150080 4.230743 4.684714 5.597404 4.746338 15 O 2.935774 3.216640 2.318758 3.416007 3.973697 16 H 4.591533 5.986090 4.955632 2.746825 1.079299 17 H 4.053402 5.935663 5.602373 4.055165 1.079286 18 H 4.874196 5.479827 3.771402 1.081175 2.749999 19 H 4.817230 4.672149 2.512124 1.080832 4.056797 11 12 13 14 15 11 H 0.000000 12 H 2.485169 0.000000 13 S 2.784768 3.414399 0.000000 14 O 3.108035 3.363931 1.429688 0.000000 15 O 3.723413 3.790441 1.471514 2.614473 0.000000 16 H 3.749680 5.512916 4.410734 5.622117 4.515569 17 H 2.486970 4.726207 4.030640 4.890241 4.671075 18 H 4.961373 5.934289 4.818897 6.209259 4.230255 19 H 5.607515 5.873688 4.860329 6.216860 3.789377 16 17 18 19 16 H 0.000000 17 H 1.799091 0.000000 18 H 2.149094 3.775022 0.000000 19 H 3.775207 5.135644 1.803255 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 -0.121663 -1.598449 1.186748 2 6 0 0.679617 -1.554163 0.053603 3 6 0 1.559734 -0.376575 -0.179616 4 6 0 1.051747 0.913757 0.359862 5 6 0 -0.205385 0.822068 1.131367 6 6 0 -0.572105 -0.375365 1.729955 7 1 0 -0.515328 -2.538738 1.559658 8 1 0 0.884652 -2.453762 -0.529621 9 6 0 2.730091 -0.514121 -0.817276 10 6 0 1.676688 2.086430 0.176489 11 1 0 -0.622942 1.762783 1.495430 12 1 0 -1.306156 -0.387034 2.538299 13 16 0 -1.397566 0.371966 -0.789416 14 8 0 -2.758708 0.486670 -0.367344 15 8 0 -0.652302 -0.839117 -1.167850 16 1 0 2.597984 2.193710 -0.375409 17 1 0 1.315408 3.021346 0.576824 18 1 0 3.416759 0.303411 -0.987767 19 1 0 3.086416 -1.455088 -1.212005 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5585119 0.9423571 0.8591925 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7680506802 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\endo ts extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000389 0.000035 -0.000058 Ang= -0.05 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) = 0.644064539864E-02 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 1.0002 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 -0.000001901 0.000005496 -0.000017169 2 6 0.000007761 0.000001037 0.000012951 3 6 -0.000009302 0.000003482 -0.000002317 4 6 -0.000001340 0.000001960 -0.000000386 5 6 -0.000016906 0.000012962 0.000010691 6 6 0.000006419 -0.000010931 0.000006386 7 1 0.000000997 -0.000000079 0.000000466 8 1 0.000002520 0.000001092 0.000004686 9 6 -0.000003710 -0.000000859 -0.000006714 10 6 -0.000000992 -0.000000067 0.000000013 11 1 0.000004544 -0.000000931 0.000005181 12 1 0.000002414 -0.000000988 0.000001889 13 16 0.000002480 -0.000001705 -0.000043819 14 8 0.000009412 0.000001646 0.000010020 15 8 -0.000002640 -0.000012249 0.000017601 16 1 0.000000255 0.000000124 0.000000156 17 1 0.000000002 -0.000000158 0.000000124 18 1 -0.000000078 0.000000038 0.000000092 19 1 0.000000066 0.000000129 0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043819 RMS 0.000008558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042565 RMS 0.000010395 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04171 0.00230 0.01027 0.01182 0.01240 Eigenvalues --- 0.01717 0.01794 0.01929 0.02002 0.02079 Eigenvalues --- 0.02445 0.02867 0.03887 0.04407 0.04480 Eigenvalues --- 0.04619 0.06720 0.07865 0.08530 0.08565 Eigenvalues --- 0.08714 0.10145 0.10504 0.10699 0.10809 Eigenvalues --- 0.10943 0.13700 0.13897 0.14910 0.15480 Eigenvalues --- 0.17916 0.19112 0.26010 0.26320 0.26853 Eigenvalues --- 0.26927 0.27260 0.27926 0.27946 0.28084 Eigenvalues --- 0.31417 0.37100 0.37780 0.39233 0.45993 Eigenvalues --- 0.49595 0.57616 0.60870 0.72535 0.75537 Eigenvalues --- 0.77060 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D37 R19 1 0.77465 0.20306 -0.19577 0.18348 -0.16241 D1 D30 D4 D11 A28 1 -0.15670 -0.15130 -0.15109 0.14972 0.12565 RFO step: Lambda0=3.953049939D-09 Lambda=-8.28203132D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066471 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62395 0.00000 0.00000 -0.00001 -0.00001 2.62394 R2 2.66840 0.00000 0.00000 0.00000 0.00000 2.66840 R3 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R4 2.81291 0.00001 0.00000 0.00001 0.00001 2.81292 R5 2.06272 0.00000 0.00000 -0.00001 -0.00001 2.06271 R6 3.67271 -0.00001 0.00000 0.00024 0.00024 3.67294 R7 2.81185 -0.00001 0.00000 -0.00001 -0.00001 2.81184 R8 2.53199 0.00000 0.00000 -0.00001 -0.00001 2.53199 R9 2.79271 -0.00001 0.00000 -0.00001 -0.00001 2.79270 R10 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R11 2.62300 0.00002 0.00000 0.00001 0.00001 2.62301 R12 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R13 2.06351 0.00000 0.00000 0.00000 0.00000 2.06352 R14 2.04312 0.00000 0.00000 0.00000 0.00000 2.04313 R15 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.70172 0.00001 0.00000 0.00000 0.00000 2.70172 R19 2.78076 0.00002 0.00000 -0.00001 -0.00001 2.78074 A1 2.06053 -0.00001 0.00000 -0.00003 -0.00003 2.06051 A2 2.11447 0.00000 0.00000 0.00001 0.00001 2.11448 A3 2.09727 0.00001 0.00000 0.00001 0.00001 2.09728 A4 2.08782 0.00000 0.00000 -0.00011 -0.00011 2.08771 A5 2.11548 0.00001 0.00000 0.00008 0.00008 2.11556 A6 1.70030 -0.00003 0.00000 -0.00006 -0.00006 1.70024 A7 2.04566 -0.00001 0.00000 0.00003 0.00003 2.04569 A8 1.58647 0.00003 0.00000 0.00028 0.00028 1.58675 A9 1.66709 0.00001 0.00000 -0.00019 -0.00019 1.66690 A10 2.01238 0.00001 0.00000 -0.00002 -0.00002 2.01236 A11 2.10577 0.00000 0.00000 0.00001 0.00001 2.10577 A12 2.16491 0.00000 0.00000 0.00001 0.00001 2.16492 A13 2.01073 -0.00001 0.00000 -0.00002 -0.00002 2.01071 A14 2.15255 0.00000 0.00000 0.00000 0.00000 2.15255 A15 2.11989 0.00000 0.00000 0.00002 0.00002 2.11991 A16 2.09833 0.00000 0.00000 0.00004 0.00004 2.09836 A17 2.03307 0.00000 0.00000 0.00002 0.00002 2.03309 A18 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A19 2.09100 0.00001 0.00000 0.00001 0.00001 2.09100 A20 2.08284 0.00000 0.00000 -0.00001 -0.00001 2.08282 A21 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A22 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A23 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15854 0.00000 0.00000 -0.00001 -0.00001 2.15853 A26 2.15390 0.00000 0.00000 0.00001 0.00001 2.15391 A27 1.97067 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24482 0.00000 0.00000 0.00000 0.00000 2.24482 A29 2.08089 -0.00004 0.00000 -0.00019 -0.00019 2.08070 D1 0.51168 0.00001 0.00000 0.00023 0.00023 0.51192 D2 -2.91574 0.00001 0.00000 0.00021 0.00021 -2.91553 D3 -1.15148 -0.00001 0.00000 -0.00004 -0.00004 -1.15152 D4 -2.78787 0.00000 0.00000 0.00015 0.00015 -2.78772 D5 0.06789 0.00000 0.00000 0.00013 0.00013 0.06802 D6 1.83215 -0.00001 0.00000 -0.00012 -0.00012 1.83203 D7 -0.00407 -0.00001 0.00000 0.00007 0.00007 -0.00401 D8 3.00299 -0.00001 0.00000 0.00001 0.00001 3.00300 D9 -2.98932 0.00000 0.00000 0.00015 0.00015 -2.98918 D10 0.01774 0.00000 0.00000 0.00009 0.00009 0.01783 D11 -0.53405 0.00000 0.00000 -0.00067 -0.00067 -0.53471 D12 2.59060 0.00000 0.00000 -0.00083 -0.00083 2.58977 D13 2.88214 -0.00001 0.00000 -0.00065 -0.00065 2.88149 D14 -0.27640 0.00000 0.00000 -0.00082 -0.00082 -0.27722 D15 1.19490 -0.00003 0.00000 -0.00059 -0.00059 1.19431 D16 -1.96364 -0.00003 0.00000 -0.00076 -0.00076 -1.96439 D17 0.89852 -0.00002 0.00000 -0.00059 -0.00059 0.89793 D18 -1.19654 -0.00002 0.00000 -0.00051 -0.00051 -1.19705 D19 3.03682 -0.00002 0.00000 -0.00056 -0.00056 3.03626 D20 0.07229 -0.00001 0.00000 0.00074 0.00074 0.07304 D21 -3.07438 0.00000 0.00000 0.00083 0.00083 -3.07355 D22 -3.05170 -0.00001 0.00000 0.00092 0.00092 -3.05079 D23 0.08481 0.00000 0.00000 0.00100 0.00100 0.08580 D24 -3.11161 0.00000 0.00000 0.00014 0.00014 -3.11147 D25 0.02686 0.00000 0.00000 0.00013 0.00013 0.02699 D26 0.01150 0.00000 0.00000 -0.00005 -0.00005 0.01145 D27 -3.13322 0.00000 0.00000 -0.00005 -0.00005 -3.13327 D28 0.41334 0.00000 0.00000 -0.00047 -0.00047 0.41287 D29 -3.09110 0.00001 0.00000 -0.00031 -0.00031 -3.09141 D30 -2.72328 0.00000 0.00000 -0.00055 -0.00055 -2.72383 D31 0.05548 0.00000 0.00000 -0.00039 -0.00039 0.05508 D32 -0.00057 0.00000 0.00000 0.00001 0.00001 -0.00056 D33 -3.12884 0.00000 0.00000 0.00000 0.00000 -3.12885 D34 3.13564 0.00000 0.00000 0.00010 0.00010 3.13573 D35 0.00736 0.00000 0.00000 0.00008 0.00008 0.00744 D36 -0.46940 0.00000 0.00000 0.00004 0.00004 -0.46936 D37 2.80817 0.00000 0.00000 0.00009 0.00009 2.80827 D38 3.04739 0.00000 0.00000 -0.00013 -0.00013 3.04726 D39 0.04178 0.00000 0.00000 -0.00007 -0.00007 0.04171 D40 -1.85578 -0.00003 0.00000 -0.00004 -0.00004 -1.85582 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002260 0.001800 NO RMS Displacement 0.000665 0.001200 YES Predicted change in Energy=-3.943367D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070654 -1.650087 -1.127263 2 6 0 -0.707569 -1.542935 0.017686 3 6 0 -1.558673 -0.338364 0.218590 4 6 0 -1.034293 0.918065 -0.381782 5 6 0 0.205498 0.768350 -1.172030 6 6 0 0.535733 -0.459841 -1.728035 7 1 0 0.437600 -2.612874 -1.468688 8 1 0 -0.919780 -2.413574 0.640918 9 6 0 -2.719592 -0.425133 0.881908 10 6 0 -1.630829 2.110426 -0.234277 11 1 0 0.635416 1.684435 -1.581660 12 1 0 1.253677 -0.519849 -2.548612 13 16 0 1.425432 0.370153 0.742545 14 8 0 2.780335 0.437852 0.291249 15 8 0 0.662313 -0.807924 1.184266 16 1 0 -2.538794 2.259637 0.329837 17 1 0 -1.257854 3.020552 -0.678593 18 1 0 -3.385979 0.413070 1.031187 19 1 0 -3.087868 -1.341640 1.320753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388532 0.000000 3 C 2.487297 1.488534 0.000000 4 C 2.893450 2.514527 1.487963 0.000000 5 C 2.422607 2.755205 2.504184 1.477832 0.000000 6 C 1.412059 2.401340 2.861930 2.485156 1.388038 7 H 1.085439 2.159974 3.464883 3.976853 3.402139 8 H 2.165717 1.091541 2.212022 3.486953 3.831145 9 C 3.650034 2.458576 1.339870 2.498265 3.768185 10 C 4.223023 3.776631 2.491358 1.341394 2.460213 11 H 3.412399 3.844143 3.485203 2.194301 1.091713 12 H 2.167306 3.388079 3.949640 3.463748 2.157107 13 S 3.068057 2.955507 3.111496 2.759450 2.304864 14 O 3.703246 4.020427 4.408489 3.903198 2.979966 15 O 2.530309 1.943638 2.466941 2.882710 2.871489 16 H 4.921209 4.232065 2.778960 2.137695 3.465643 17 H 4.876588 4.648982 3.489663 2.135071 2.730805 18 H 4.567694 3.467999 2.136355 2.789611 4.228368 19 H 4.008014 2.721089 2.135360 3.496007 4.638134 6 7 8 9 10 6 C 0.000000 7 H 2.170815 0.000000 8 H 3.398165 2.516473 0.000000 9 C 4.172547 4.503263 2.692823 0.000000 10 C 3.678529 5.302050 4.662417 2.976631 0.000000 11 H 2.151577 4.303342 4.914484 4.666425 2.670725 12 H 1.091967 2.492583 4.299210 5.250172 4.538157 13 S 2.753947 3.842370 3.641357 4.222929 3.650132 14 O 3.149857 4.229977 4.684415 5.598465 4.746793 15 O 2.935759 3.216598 2.318697 3.416904 3.973353 16 H 4.591635 5.986232 4.955489 2.746900 1.079300 17 H 4.053569 5.935849 5.602243 4.055193 1.079285 18 H 4.873921 5.479550 3.771520 1.081175 2.750085 19 H 4.816966 4.671824 2.512334 1.080832 4.056827 11 12 13 14 15 11 H 0.000000 12 H 2.485178 0.000000 13 S 2.784491 3.413696 0.000000 14 O 3.108445 3.363433 1.429690 0.000000 15 O 3.723294 3.790393 1.471507 2.614470 0.000000 16 H 3.749705 5.513061 4.410846 5.622590 4.515204 17 H 2.487008 4.726436 4.030419 4.890593 4.670601 18 H 4.961346 5.933945 4.820252 6.210600 4.231185 19 H 5.607492 5.873358 4.861526 6.217899 3.790428 16 17 18 19 16 H 0.000000 17 H 1.799092 0.000000 18 H 2.149284 3.775080 0.000000 19 H 3.775261 5.135665 1.803255 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 -0.121706 -1.598444 1.186277 2 6 0 0.679600 -1.554056 0.053158 3 6 0 1.560040 -0.376598 -0.179544 4 6 0 1.051912 0.913796 0.359643 5 6 0 -0.205162 0.822100 1.131229 6 6 0 -0.571991 -0.375381 1.729666 7 1 0 -0.515557 -2.538739 1.558977 8 1 0 0.884424 -2.453494 -0.530383 9 6 0 2.730836 -0.514348 -0.816345 10 6 0 1.676640 2.086520 0.175871 11 1 0 -0.622693 1.762799 1.495358 12 1 0 -1.306052 -0.387090 2.538003 13 16 0 -1.397936 0.372006 -0.788955 14 8 0 -2.759144 0.486138 -0.366938 15 8 0 -0.652397 -0.838647 -1.168196 16 1 0 2.597847 2.193793 -0.376181 17 1 0 1.315262 3.021489 0.575989 18 1 0 3.417781 0.303061 -0.986312 19 1 0 3.087278 -1.455373 -1.210831 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589465 0.9422404 0.8590052 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7654783501 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\endo ts extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000013 -0.000014 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) = 0.644061875380E-02 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 1.0002 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 0.000001601 0.000002751 -0.000014497 2 6 0.000001131 0.000003029 0.000019631 3 6 0.000005255 -0.000000900 0.000005741 4 6 -0.000000894 0.000001483 0.000006036 5 6 0.000004477 0.000008867 0.000002744 6 6 0.000000624 -0.000019923 -0.000010600 7 1 0.000000763 0.000000126 -0.000000790 8 1 -0.000001193 -0.000000018 -0.000000737 9 6 -0.000001289 -0.000000405 -0.000003002 10 6 -0.000000374 -0.000001183 -0.000002040 11 1 -0.000000256 0.000002503 -0.000001081 12 1 0.000000404 -0.000000474 0.000000170 13 16 0.000005700 0.000019699 0.000012515 14 8 0.000000758 0.000000253 -0.000004883 15 8 -0.000016595 -0.000015878 -0.000009291 16 1 -0.000000252 -0.000000046 0.000000030 17 1 0.000000206 0.000000209 0.000000133 18 1 -0.000000291 -0.000000153 -0.000000483 19 1 0.000000225 0.000000061 0.000000405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019923 RMS 0.000006723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019042 RMS 0.000005432 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04066 -0.00042 0.01026 0.01154 0.01314 Eigenvalues --- 0.01718 0.01809 0.01934 0.02004 0.02083 Eigenvalues --- 0.02467 0.02874 0.03887 0.04419 0.04517 Eigenvalues --- 0.04819 0.06728 0.07862 0.08530 0.08568 Eigenvalues --- 0.08730 0.10142 0.10504 0.10699 0.10809 Eigenvalues --- 0.10943 0.13703 0.14049 0.14911 0.15489 Eigenvalues --- 0.17919 0.19465 0.26010 0.26319 0.26853 Eigenvalues --- 0.26927 0.27260 0.27929 0.27947 0.28084 Eigenvalues --- 0.31309 0.37113 0.37786 0.39249 0.46006 Eigenvalues --- 0.49613 0.57641 0.60875 0.72529 0.75537 Eigenvalues --- 0.77060 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D37 R19 1 0.77498 0.20611 -0.19044 0.18526 -0.16621 D11 D1 D4 D30 A28 1 0.15939 -0.15770 -0.15243 -0.14109 0.13027 RFO step: Lambda0=3.816213769D-09 Lambda=-4.24901056D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14533716 RMS(Int)= 0.01175519 Iteration 2 RMS(Cart)= 0.02259377 RMS(Int)= 0.00114566 Iteration 3 RMS(Cart)= 0.00026013 RMS(Int)= 0.00113655 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00113655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62394 0.00002 0.00000 0.00126 0.00167 2.62562 R2 2.66840 -0.00001 0.00000 0.00127 0.00245 2.67086 R3 2.05118 0.00000 0.00000 -0.00004 -0.00004 2.05115 R4 2.81292 0.00000 0.00000 -0.00022 -0.00078 2.81214 R5 2.06271 0.00000 0.00000 -0.00185 -0.00185 2.06086 R6 3.67294 -0.00001 0.00000 -0.01069 -0.01069 3.66226 R7 2.81184 0.00000 0.00000 0.00236 0.00116 2.81300 R8 2.53199 0.00000 0.00000 -0.00192 -0.00192 2.53007 R9 2.79270 0.00001 0.00000 0.00031 -0.00012 2.79258 R10 2.53487 0.00000 0.00000 0.00031 0.00031 2.53517 R11 2.62301 0.00001 0.00000 -0.00158 -0.00085 2.62216 R12 2.06304 0.00000 0.00000 -0.00064 -0.00064 2.06240 R13 2.06352 0.00000 0.00000 0.00018 0.00018 2.06370 R14 2.04313 0.00000 0.00000 -0.00009 -0.00009 2.04303 R15 2.04248 0.00000 0.00000 -0.00028 -0.00028 2.04220 R16 2.03958 0.00000 0.00000 -0.00014 -0.00014 2.03944 R17 2.03955 0.00000 0.00000 -0.00031 -0.00031 2.03924 R18 2.70172 0.00000 0.00000 -0.00218 -0.00218 2.69954 R19 2.78074 0.00002 0.00000 -0.00114 -0.00114 2.77961 A1 2.06051 0.00001 0.00000 0.00066 -0.00060 2.05991 A2 2.11448 0.00000 0.00000 0.00170 0.00231 2.11678 A3 2.09728 0.00000 0.00000 -0.00339 -0.00274 2.09454 A4 2.08771 0.00000 0.00000 -0.02549 -0.02785 2.05986 A5 2.11556 0.00000 0.00000 0.00649 0.00749 2.12305 A6 1.70024 0.00002 0.00000 0.02210 0.02227 1.72251 A7 2.04569 0.00000 0.00000 0.01188 0.01290 2.05859 A8 1.58675 -0.00001 0.00000 0.01533 0.01567 1.60243 A9 1.66690 0.00000 0.00000 -0.01227 -0.01251 1.65439 A10 2.01236 0.00000 0.00000 -0.00459 -0.01052 2.00184 A11 2.10577 0.00000 0.00000 0.00176 0.00356 2.10933 A12 2.16492 0.00000 0.00000 0.00168 0.00345 2.16836 A13 2.01071 0.00000 0.00000 0.00032 -0.00479 2.00593 A14 2.15255 0.00000 0.00000 -0.00445 -0.00194 2.15061 A15 2.11991 0.00000 0.00000 0.00419 0.00670 2.12662 A16 2.09836 0.00000 0.00000 0.01359 0.01043 2.10880 A17 2.03309 0.00000 0.00000 0.00015 0.00127 2.03436 A18 2.09266 0.00000 0.00000 0.00203 0.00291 2.09558 A19 2.09100 0.00000 0.00000 0.00337 0.00243 2.09343 A20 2.08282 0.00000 0.00000 -0.00275 -0.00222 2.08061 A21 2.10141 0.00000 0.00000 -0.00111 -0.00066 2.10075 A22 2.15578 0.00000 0.00000 -0.00059 -0.00059 2.15519 A23 2.15453 0.00000 0.00000 0.00050 0.00050 2.15504 A24 1.97287 0.00000 0.00000 0.00009 0.00009 1.97296 A25 2.15853 0.00000 0.00000 -0.00090 -0.00090 2.15764 A26 2.15391 0.00000 0.00000 0.00073 0.00073 2.15464 A27 1.97068 0.00000 0.00000 0.00019 0.00019 1.97087 A28 2.24482 0.00000 0.00000 0.00605 0.00605 2.25087 A29 2.08070 0.00002 0.00000 0.02693 0.02693 2.10763 D1 0.51192 0.00000 0.00000 0.03588 0.03506 0.54697 D2 -2.91553 0.00000 0.00000 0.00865 0.00838 -2.90716 D3 -1.15152 0.00001 0.00000 0.00981 0.00982 -1.14170 D4 -2.78772 0.00000 0.00000 0.02810 0.02755 -2.76017 D5 0.06802 0.00000 0.00000 0.00088 0.00087 0.06889 D6 1.83203 0.00001 0.00000 0.00204 0.00231 1.83434 D7 -0.00401 0.00000 0.00000 0.01908 0.01906 0.01505 D8 3.00300 0.00000 0.00000 0.01486 0.01526 3.01826 D9 -2.98918 0.00000 0.00000 0.02630 0.02599 -2.96318 D10 0.01783 0.00000 0.00000 0.02208 0.02219 0.04003 D11 -0.53471 0.00000 0.00000 -0.15497 -0.15437 -0.68908 D12 2.58977 0.00000 0.00000 -0.22583 -0.22527 2.36450 D13 2.88149 0.00000 0.00000 -0.12825 -0.12813 2.75335 D14 -0.27722 0.00000 0.00000 -0.19912 -0.19904 -0.47625 D15 1.19431 0.00001 0.00000 -0.12329 -0.12334 1.07097 D16 -1.96439 0.00001 0.00000 -0.19416 -0.19424 -2.15864 D17 0.89793 0.00001 0.00000 -0.05039 -0.05131 0.84662 D18 -1.19705 0.00001 0.00000 -0.02909 -0.02816 -1.22521 D19 3.03626 0.00001 0.00000 -0.04200 -0.04201 2.99425 D20 0.07304 0.00000 0.00000 0.20702 0.20688 0.27992 D21 -3.07355 0.00000 0.00000 0.22035 0.22033 -2.85323 D22 -3.05079 0.00001 0.00000 0.28060 0.28052 -2.77027 D23 0.08580 0.00000 0.00000 0.29393 0.29396 0.37977 D24 -3.11147 0.00000 0.00000 0.05594 0.05629 -3.05518 D25 0.02699 0.00000 0.00000 0.05866 0.05901 0.08600 D26 0.01145 0.00000 0.00000 -0.02144 -0.02179 -0.01034 D27 -3.13327 0.00000 0.00000 -0.01872 -0.01907 3.13084 D28 0.41287 0.00000 0.00000 -0.15941 -0.15921 0.25366 D29 -3.09141 0.00000 0.00000 -0.11260 -0.11225 3.07953 D30 -2.72383 0.00000 0.00000 -0.17244 -0.17243 -2.89625 D31 0.05508 0.00000 0.00000 -0.12564 -0.12546 -0.07038 D32 -0.00056 0.00000 0.00000 0.00848 0.00838 0.00783 D33 -3.12885 0.00000 0.00000 0.00540 0.00530 -3.12355 D34 3.13573 0.00000 0.00000 0.02261 0.02270 -3.12475 D35 0.00744 0.00000 0.00000 0.01953 0.01962 0.02706 D36 -0.46936 0.00000 0.00000 0.04106 0.04187 -0.42749 D37 2.80827 0.00000 0.00000 0.04545 0.04583 2.85410 D38 3.04726 0.00000 0.00000 -0.00707 -0.00647 3.04080 D39 0.04171 0.00000 0.00000 -0.00268 -0.00250 0.03920 D40 -1.85582 0.00001 0.00000 0.11866 0.11866 -1.73716 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.582259 0.001800 NO RMS Displacement 0.161064 0.001200 NO Predicted change in Energy=-1.217684D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074074 -1.676562 -1.052168 2 6 0 -0.663810 -1.524571 0.115266 3 6 0 -1.567003 -0.346811 0.223119 4 6 0 -1.013633 0.914999 -0.340327 5 6 0 0.151376 0.740528 -1.232581 6 6 0 0.478263 -0.509308 -1.738990 7 1 0 0.464984 -2.644392 -1.349875 8 1 0 -0.822410 -2.355085 0.804047 9 6 0 -2.811938 -0.477398 0.698111 10 6 0 -1.516312 2.127122 -0.061316 11 1 0 0.541298 1.642213 -1.708005 12 1 0 1.155024 -0.599843 -2.591279 13 16 0 1.453938 0.479945 0.691519 14 8 0 2.770651 0.504160 0.137994 15 8 0 0.687885 -0.665346 1.206335 16 1 0 -2.355720 2.288788 0.597461 17 1 0 -1.128334 3.042816 -0.480216 18 1 0 -3.528717 0.331576 0.723069 19 1 0 -3.204189 -1.402513 1.095833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389416 0.000000 3 C 2.467332 1.488123 0.000000 4 C 2.899312 2.506281 1.488575 0.000000 5 C 2.425046 2.758966 2.500839 1.477770 0.000000 6 C 1.413356 2.402781 2.838906 2.492120 1.387586 7 H 1.085420 2.162132 3.447051 3.984315 3.401440 8 H 2.170164 1.090562 2.219248 3.469814 3.831310 9 C 3.581974 2.459824 1.338855 2.500205 3.740608 10 C 4.240179 3.754038 2.490746 1.341557 2.464891 11 H 3.415067 3.847743 3.482871 2.194811 1.091377 12 H 2.167173 3.389493 3.923556 3.473414 2.156378 13 S 3.097578 2.972374 3.166861 2.709775 2.338103 14 O 3.666546 3.988958 4.421158 3.836454 2.965627 15 O 2.549541 1.937984 2.480464 2.790129 2.865769 16 H 4.934488 4.199617 2.776435 2.137274 3.468673 17 H 4.903615 4.629407 3.489510 2.135493 2.739386 18 H 4.490455 3.467333 2.135060 2.792282 4.187469 19 H 3.928870 2.725791 2.134599 3.497421 4.612370 6 7 8 9 10 6 C 0.000000 7 H 2.170293 0.000000 8 H 3.400835 2.525958 0.000000 9 C 4.094619 4.430387 2.737728 0.000000 10 C 3.707246 5.324778 4.617416 3.006476 0.000000 11 H 2.152667 4.302216 4.914112 4.639649 2.679642 12 H 1.092062 2.489462 4.303412 5.154791 4.579638 13 S 2.799631 3.860933 3.637557 4.371984 3.478840 14 O 3.131330 4.176510 4.639935 5.695830 4.588221 15 O 2.956895 3.240451 2.301749 3.541522 3.776678 16 H 4.617337 6.007059 4.894821 2.805361 1.079226 17 H 4.096736 5.969866 5.557000 4.076135 1.079120 18 H 4.777521 5.394732 3.814289 1.081126 2.808740 19 H 4.732281 4.581111 2.581744 1.080686 4.079981 11 12 13 14 15 11 H 0.000000 12 H 2.486694 0.000000 13 S 2.818065 3.468725 0.000000 14 O 3.110127 3.358274 1.428534 0.000000 15 O 3.720174 3.826798 1.470906 2.616679 0.000000 16 H 3.758451 5.553159 4.218323 5.447539 4.284993 17 H 2.501365 4.789496 3.822223 4.693510 4.460221 18 H 4.918629 5.812906 4.984963 6.328833 4.359717 19 H 5.582163 5.765571 5.040363 6.344412 3.962810 16 17 18 19 16 H 0.000000 17 H 1.799006 0.000000 18 H 2.285253 3.815830 0.000000 19 H 3.820207 5.153062 1.803146 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 -0.017929 -1.775327 0.905498 2 6 0 0.747703 -1.504301 -0.221812 3 6 0 1.598590 -0.283479 -0.212082 4 6 0 0.970644 0.907250 0.423296 5 6 0 -0.211966 0.615789 1.260128 6 6 0 -0.496359 -0.681525 1.661988 7 1 0 -0.372819 -2.778866 1.117862 8 1 0 0.965475 -2.273201 -0.963900 9 6 0 2.862227 -0.323679 -0.652693 10 6 0 1.425308 2.157640 0.251309 11 1 0 -0.657424 1.461470 1.786905 12 1 0 -1.194107 -0.865065 2.481780 13 16 0 -1.441395 0.443392 -0.721162 14 8 0 -2.774215 0.368608 -0.212531 15 8 0 -0.607954 -0.625614 -1.292272 16 1 0 2.276230 2.404654 -0.364844 17 1 0 0.982882 3.021594 0.722841 18 1 0 3.541420 0.515402 -0.593763 19 1 0 3.308701 -1.198418 -1.103663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5847079 0.9502822 0.8513963 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 348.0517350716 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\endo ts extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997451 -0.065470 -0.000789 -0.028349 Ang= -8.18 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) = 0.742246439825E-02 A.U. after 17 cycles NFock= 16 Conv=0.52D-08 -V/T= 1.0002 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 0.001298792 -0.000176096 0.002167582 2 6 0.000130428 -0.000410606 -0.001782199 3 6 -0.001412893 0.000265934 -0.001753357 4 6 -0.000982062 0.001015266 -0.001318827 5 6 0.000007285 -0.000619211 0.000919861 6 6 -0.000339345 0.002430176 0.001092910 7 1 -0.000127724 0.000045422 0.000142628 8 1 -0.000410138 0.000162999 0.000063778 9 6 0.000898532 0.000768895 0.001479637 10 6 -0.000548263 -0.000493564 -0.000183108 11 1 -0.000131685 -0.000426435 0.000069710 12 1 -0.000191270 0.000097859 -0.000047604 13 16 -0.001684673 -0.002323158 -0.003620877 14 8 0.000920466 0.000120122 0.001672632 15 8 0.002417569 -0.000329818 0.001175488 16 1 0.000015805 -0.000147990 -0.000081318 17 1 -0.000027741 -0.000053869 -0.000012561 18 1 0.000191321 0.000127568 0.000160291 19 1 -0.000024405 -0.000053494 -0.000144665 ------------------------------------------------------------------- Cartesian Forces: Max 0.003620877 RMS 0.001061533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003974817 RMS 0.001143709 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04065 0.00218 0.01036 0.01168 0.01324 Eigenvalues --- 0.01719 0.01820 0.01934 0.02005 0.02082 Eigenvalues --- 0.02468 0.02874 0.03885 0.04419 0.04517 Eigenvalues --- 0.04861 0.06726 0.07842 0.08530 0.08568 Eigenvalues --- 0.08728 0.10148 0.10517 0.10699 0.10810 Eigenvalues --- 0.10964 0.13650 0.14062 0.14857 0.15450 Eigenvalues --- 0.17903 0.19599 0.25995 0.26321 0.26853 Eigenvalues --- 0.26926 0.27241 0.27932 0.27947 0.28083 Eigenvalues --- 0.31322 0.37106 0.37778 0.39152 0.45984 Eigenvalues --- 0.49618 0.57623 0.60843 0.72511 0.75520 Eigenvalues --- 0.77066 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D37 R19 1 0.77486 0.20773 -0.19087 0.18714 -0.16623 D11 D1 D4 D30 A28 1 0.15899 -0.15527 -0.15059 -0.14117 0.13033 RFO step: Lambda0=7.147971685D-07 Lambda=-1.54794319D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09665488 RMS(Int)= 0.00212403 Iteration 2 RMS(Cart)= 0.00369094 RMS(Int)= 0.00039804 Iteration 3 RMS(Cart)= 0.00000275 RMS(Int)= 0.00039803 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62562 -0.00184 0.00000 -0.00180 -0.00170 2.62392 R2 2.67086 0.00142 0.00000 -0.00140 -0.00098 2.66988 R3 2.05115 -0.00013 0.00000 -0.00032 -0.00032 2.05082 R4 2.81214 0.00182 0.00000 0.00201 0.00178 2.81393 R5 2.06086 -0.00002 0.00000 0.00106 0.00106 2.06193 R6 3.66226 -0.00040 0.00000 0.00407 0.00407 3.66633 R7 2.81300 -0.00082 0.00000 -0.00047 -0.00090 2.81210 R8 2.53007 -0.00054 0.00000 0.00096 0.00096 2.53103 R9 2.79258 -0.00110 0.00000 -0.00047 -0.00059 2.79199 R10 2.53517 -0.00048 0.00000 -0.00043 -0.00043 2.53475 R11 2.62216 -0.00091 0.00000 -0.00057 -0.00027 2.62189 R12 2.06240 -0.00043 0.00000 0.00007 0.00007 2.06247 R13 2.06370 -0.00009 0.00000 -0.00009 -0.00009 2.06361 R14 2.04303 -0.00003 0.00000 0.00017 0.00017 2.04320 R15 2.04220 0.00000 0.00000 0.00021 0.00021 2.04241 R16 2.03944 -0.00008 0.00000 0.00012 0.00012 2.03956 R17 2.03924 -0.00005 0.00000 0.00014 0.00014 2.03938 R18 2.69954 0.00020 0.00000 0.00103 0.00103 2.70057 R19 2.77961 -0.00143 0.00000 0.00029 0.00029 2.77990 A1 2.05991 -0.00112 0.00000 0.00022 -0.00029 2.05962 A2 2.11678 0.00027 0.00000 -0.00149 -0.00125 2.11554 A3 2.09454 0.00091 0.00000 0.00241 0.00265 2.09719 A4 2.05986 -0.00026 0.00000 0.01913 0.01826 2.07812 A5 2.12305 0.00140 0.00000 -0.00247 -0.00214 2.12091 A6 1.72251 -0.00362 0.00000 -0.02273 -0.02274 1.69978 A7 2.05859 -0.00104 0.00000 -0.01074 -0.01040 2.04818 A8 1.60243 0.00359 0.00000 0.00079 0.00102 1.60345 A9 1.65439 -0.00020 0.00000 0.00279 0.00270 1.65709 A10 2.00184 0.00128 0.00000 0.01132 0.00916 2.01100 A11 2.10933 -0.00008 0.00000 -0.00306 -0.00252 2.10681 A12 2.16836 -0.00117 0.00000 -0.00428 -0.00375 2.16461 A13 2.00593 -0.00073 0.00000 0.00479 0.00306 2.00899 A14 2.15061 -0.00041 0.00000 -0.00114 -0.00027 2.15033 A15 2.12662 0.00113 0.00000 -0.00363 -0.00277 2.12385 A16 2.10880 0.00006 0.00000 -0.00339 -0.00443 2.10437 A17 2.03436 0.00008 0.00000 -0.00185 -0.00154 2.03282 A18 2.09558 -0.00021 0.00000 -0.00343 -0.00317 2.09241 A19 2.09343 0.00129 0.00000 0.00050 0.00019 2.09362 A20 2.08061 -0.00055 0.00000 0.00044 0.00061 2.08121 A21 2.10075 -0.00064 0.00000 -0.00039 -0.00024 2.10050 A22 2.15519 -0.00017 0.00000 -0.00016 -0.00016 2.15503 A23 2.15504 0.00006 0.00000 -0.00007 -0.00007 2.15496 A24 1.97296 0.00012 0.00000 0.00023 0.00023 1.97319 A25 2.15764 -0.00017 0.00000 0.00001 0.00001 2.15765 A26 2.15464 0.00007 0.00000 -0.00024 -0.00024 2.15440 A27 1.97087 0.00010 0.00000 0.00020 0.00020 1.97107 A28 2.25087 -0.00049 0.00000 -0.00319 -0.00319 2.24769 A29 2.10763 -0.00281 0.00000 -0.02411 -0.02411 2.08352 D1 0.54697 -0.00034 0.00000 -0.02753 -0.02778 0.51919 D2 -2.90716 -0.00017 0.00000 -0.00771 -0.00773 -2.91489 D3 -1.14170 -0.00241 0.00000 -0.01999 -0.01988 -1.16159 D4 -2.76017 0.00007 0.00000 -0.01947 -0.01968 -2.77985 D5 0.06889 0.00024 0.00000 0.00035 0.00037 0.06926 D6 1.83434 -0.00201 0.00000 -0.01194 -0.01178 1.82256 D7 0.01505 -0.00090 0.00000 -0.00647 -0.00645 0.00860 D8 3.01826 -0.00009 0.00000 -0.00198 -0.00187 3.01639 D9 -2.96318 -0.00124 0.00000 -0.01404 -0.01408 -2.97726 D10 0.04003 -0.00043 0.00000 -0.00955 -0.00950 0.03053 D11 -0.68908 0.00083 0.00000 0.09441 0.09458 -0.59450 D12 2.36450 0.00115 0.00000 0.14207 0.14232 2.50682 D13 2.75335 0.00023 0.00000 0.07409 0.07413 2.82748 D14 -0.47625 0.00056 0.00000 0.12174 0.12187 -0.35438 D15 1.07097 -0.00137 0.00000 0.07148 0.07148 1.14245 D16 -2.15864 -0.00105 0.00000 0.11913 0.11922 -2.03941 D17 0.84662 -0.00213 0.00000 0.03476 0.03435 0.88098 D18 -1.22521 -0.00212 0.00000 0.01785 0.01823 -1.20698 D19 2.99425 -0.00146 0.00000 0.02835 0.02837 3.02263 D20 0.27992 -0.00133 0.00000 -0.12098 -0.12092 0.15900 D21 -2.85323 -0.00084 0.00000 -0.12351 -0.12347 -2.97669 D22 -2.77027 -0.00174 0.00000 -0.17058 -0.17055 -2.94082 D23 0.37977 -0.00125 0.00000 -0.17311 -0.17309 0.20667 D24 -3.05518 -0.00045 0.00000 -0.03883 -0.03863 -3.09381 D25 0.08600 -0.00038 0.00000 -0.04074 -0.04054 0.04546 D26 -0.01034 0.00004 0.00000 0.01437 0.01417 0.00383 D27 3.13084 0.00012 0.00000 0.01246 0.01225 -3.14009 D28 0.25366 0.00056 0.00000 0.09053 0.09050 0.34416 D29 3.07953 0.00028 0.00000 0.06001 0.06004 3.13957 D30 -2.89625 0.00007 0.00000 0.09303 0.09302 -2.80324 D31 -0.07038 -0.00021 0.00000 0.06251 0.06256 -0.00782 D32 0.00783 -0.00032 0.00000 -0.00854 -0.00854 -0.00072 D33 -3.12355 -0.00024 0.00000 -0.00540 -0.00540 -3.12895 D34 -3.12475 0.00021 0.00000 -0.01128 -0.01128 -3.13603 D35 0.02706 0.00029 0.00000 -0.00814 -0.00814 0.01892 D36 -0.42749 0.00026 0.00000 -0.02494 -0.02473 -0.45222 D37 2.85410 -0.00057 0.00000 -0.02955 -0.02943 2.82467 D38 3.04080 0.00050 0.00000 0.00636 0.00648 3.04728 D39 0.03920 -0.00033 0.00000 0.00174 0.00178 0.04099 D40 -1.73716 -0.00397 0.00000 -0.10727 -0.10727 -1.84443 Item Value Threshold Converged? Maximum Force 0.003975 0.000450 NO RMS Force 0.001144 0.000300 NO Maximum Displacement 0.349567 0.001800 NO RMS Displacement 0.096444 0.001200 NO Predicted change in Energy=-9.321490D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078623 -1.660439 -1.092775 2 6 0 -0.689576 -1.535204 0.057081 3 6 0 -1.564446 -0.340789 0.216117 4 6 0 -1.030567 0.918769 -0.369476 5 6 0 0.180405 0.759619 -1.200804 6 6 0 0.514286 -0.478009 -1.731654 7 1 0 0.460302 -2.624954 -1.411831 8 1 0 -0.881236 -2.387620 0.710693 9 6 0 -2.761848 -0.443785 0.807315 10 6 0 -1.590417 2.120020 -0.162757 11 1 0 0.589894 1.669477 -1.643137 12 1 0 1.215046 -0.549611 -2.566101 13 16 0 1.444487 0.401248 0.708384 14 8 0 2.793635 0.454671 0.240188 15 8 0 0.681671 -0.760652 1.190167 16 1 0 -2.471095 2.272819 0.442158 17 1 0 -1.213086 3.034220 -0.594636 18 1 0 -3.450352 0.383766 0.908052 19 1 0 -3.140297 -1.363227 1.231016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388518 0.000000 3 C 2.480796 1.489066 0.000000 4 C 2.899272 2.514003 1.488097 0.000000 5 C 2.424605 2.757781 2.502612 1.477460 0.000000 6 C 1.412838 2.401358 2.851976 2.488591 1.387444 7 H 1.085249 2.160434 3.459368 3.983361 3.402676 8 H 2.168552 1.091125 2.213797 3.481562 3.832233 9 C 3.627515 2.459341 1.339364 2.497744 3.759997 10 C 4.235859 3.771009 2.489940 1.341331 2.462528 11 H 3.413596 3.846787 3.484132 2.193552 1.091413 12 H 2.167045 3.388224 3.938264 3.467575 2.156062 13 S 3.059463 2.954365 3.137933 2.748728 2.317614 14 O 3.690769 4.015706 4.430148 3.900206 2.999738 15 O 2.526877 1.940138 2.483968 2.860892 2.877366 16 H 4.932302 4.221746 2.775618 2.137129 3.466922 17 H 4.894536 4.645260 3.488763 2.135215 2.735520 18 H 4.542659 3.468210 2.135509 2.788130 4.215559 19 H 3.981179 2.722817 2.135113 3.495718 4.631121 6 7 8 9 10 6 C 0.000000 7 H 2.171307 0.000000 8 H 3.399876 2.522134 0.000000 9 C 4.144948 4.479326 2.706387 0.000000 10 C 3.693368 5.317933 4.645930 2.981004 0.000000 11 H 2.150638 4.302608 4.915768 4.658838 2.673625 12 H 1.092013 2.491791 4.302331 5.216016 4.557809 13 S 2.755386 3.823850 3.631360 4.291518 3.594956 14 O 3.154915 4.202107 4.669547 5.656170 4.706981 15 O 2.940229 3.208585 2.306425 3.479196 3.910379 16 H 4.604890 6.001545 4.931476 2.756414 1.079288 17 H 4.075828 5.957708 5.586623 4.057173 1.079195 18 H 4.840358 5.452290 3.784163 1.081215 2.760538 19 H 4.787171 4.641219 2.534458 1.080796 4.059278 11 12 13 14 15 11 H 0.000000 12 H 2.483351 0.000000 13 S 2.805064 3.417460 0.000000 14 O 3.143111 3.372801 1.429077 0.000000 15 O 3.733840 3.799813 1.471060 2.615314 0.000000 16 H 3.752616 5.532031 4.348038 5.573494 4.438625 17 H 2.492512 4.756716 3.961452 4.837853 4.601813 18 H 4.948253 5.891254 4.898941 6.280004 4.296847 19 H 5.601105 5.835159 4.940320 6.284747 3.869393 16 17 18 19 16 H 0.000000 17 H 1.799239 0.000000 18 H 2.178193 3.779992 0.000000 19 H 3.780338 5.136603 1.803448 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 -0.099201 -1.661782 1.084732 2 6 0 0.696520 -1.542296 -0.046875 3 6 0 1.578077 -0.350652 -0.188857 4 6 0 1.033711 0.912187 0.379768 5 6 0 -0.197152 0.758871 1.182489 6 6 0 -0.546853 -0.476145 1.709218 7 1 0 -0.490918 -2.624262 1.397707 8 1 0 0.901461 -2.397345 -0.692975 9 6 0 2.788958 -0.458655 -0.750994 10 6 0 1.601494 2.111316 0.182582 11 1 0 -0.614670 1.671224 1.611991 12 1 0 -1.267494 -0.543210 2.526943 13 16 0 -1.416299 0.397454 -0.755136 14 8 0 -2.776080 0.455868 -0.319424 15 8 0 -0.645278 -0.767972 -1.214836 16 1 0 2.496741 2.259871 -0.401648 17 1 0 1.216383 3.027894 0.602386 18 1 0 3.481846 0.366797 -0.837954 19 1 0 3.174976 -1.380451 -1.162579 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5740975 0.9419030 0.8521160 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7223678827 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\endo ts extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998823 0.044046 -0.000024 0.020322 Ang= 5.56 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) = 0.654915519709E-02 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 1.0002 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 -0.000092645 -0.000004357 0.000160537 2 6 -0.000051678 0.000180841 -0.000263138 3 6 0.000035224 -0.000165199 -0.000371956 4 6 0.000266645 -0.000223546 0.000078105 5 6 0.000133154 -0.000465922 0.000044487 6 6 -0.000156511 0.000252287 -0.000127503 7 1 -0.000003232 -0.000007447 -0.000018936 8 1 -0.000214157 -0.000149129 -0.000191707 9 6 0.000169623 0.000075319 0.000580125 10 6 -0.000189494 0.000068576 -0.000310416 11 1 0.000145804 0.000019970 0.000200529 12 1 0.000027293 0.000002165 0.000005646 13 16 -0.000167551 0.000134334 0.000412619 14 8 -0.000223092 -0.000041201 -0.000136272 15 8 0.000348543 0.000305225 -0.000055510 16 1 -0.000003690 0.000035895 -0.000007130 17 1 0.000011737 0.000007577 0.000010429 18 1 -0.000025060 -0.000027102 0.000005035 19 1 -0.000010912 0.000001717 -0.000014944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580125 RMS 0.000185324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000597262 RMS 0.000188209 Search for a saddle point. Step number 10 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 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03721 0.00143 0.00959 0.01073 0.01292 Eigenvalues --- 0.01721 0.01831 0.01935 0.02004 0.02081 Eigenvalues --- 0.02442 0.02872 0.03893 0.04419 0.04517 Eigenvalues --- 0.04922 0.06743 0.07854 0.08530 0.08568 Eigenvalues --- 0.08731 0.10145 0.10511 0.10699 0.10810 Eigenvalues --- 0.10953 0.13699 0.14127 0.14903 0.15510 Eigenvalues --- 0.17937 0.19841 0.26007 0.26327 0.26853 Eigenvalues --- 0.26927 0.27257 0.27934 0.27948 0.28084 Eigenvalues --- 0.31316 0.37139 0.37789 0.39255 0.46005 Eigenvalues --- 0.49622 0.57650 0.60876 0.72593 0.75534 Eigenvalues --- 0.77067 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D37 R19 1 0.77751 0.20938 -0.19767 0.18353 -0.16514 D1 D11 D4 D30 A28 1 -0.16254 0.15986 -0.15018 -0.14940 0.12917 RFO step: Lambda0=1.126344338D-06 Lambda=-3.33240138D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09031299 RMS(Int)= 0.00181112 Iteration 2 RMS(Cart)= 0.00320286 RMS(Int)= 0.00039220 Iteration 3 RMS(Cart)= 0.00000284 RMS(Int)= 0.00039219 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62392 -0.00012 0.00000 -0.00115 -0.00094 2.62298 R2 2.66988 -0.00017 0.00000 -0.00184 -0.00148 2.66840 R3 2.05082 0.00001 0.00000 0.00063 0.00063 2.05145 R4 2.81393 -0.00032 0.00000 -0.00213 -0.00221 2.81171 R5 2.06193 0.00004 0.00000 0.00141 0.00141 2.06334 R6 3.66633 0.00026 0.00000 0.01871 0.01871 3.68503 R7 2.81210 0.00003 0.00000 0.00022 -0.00015 2.81195 R8 2.53103 0.00013 0.00000 0.00139 0.00139 2.53242 R9 2.79199 -0.00002 0.00000 0.00139 0.00117 2.79317 R10 2.53475 0.00013 0.00000 0.00036 0.00036 2.53511 R11 2.62189 -0.00043 0.00000 0.00042 0.00056 2.62245 R12 2.06247 -0.00001 0.00000 0.00094 0.00094 2.06341 R13 2.06361 0.00001 0.00000 -0.00005 -0.00005 2.06356 R14 2.04320 0.00000 0.00000 -0.00027 -0.00027 2.04293 R15 2.04241 0.00000 0.00000 0.00006 0.00006 2.04247 R16 2.03956 0.00000 0.00000 -0.00007 -0.00007 2.03949 R17 2.03938 0.00001 0.00000 0.00028 0.00028 2.03966 R18 2.70057 -0.00017 0.00000 0.00166 0.00166 2.70223 R19 2.77990 -0.00022 0.00000 -0.00074 -0.00074 2.77916 A1 2.05962 0.00008 0.00000 0.00098 0.00064 2.06026 A2 2.11554 -0.00001 0.00000 -0.00110 -0.00092 2.11461 A3 2.09719 -0.00008 0.00000 -0.00033 -0.00014 2.09705 A4 2.07812 0.00022 0.00000 0.01262 0.01195 2.09008 A5 2.12091 -0.00028 0.00000 -0.00949 -0.00923 2.11168 A6 1.69978 0.00030 0.00000 0.00850 0.00867 1.70845 A7 2.04818 0.00007 0.00000 -0.00236 -0.00194 2.04624 A8 1.60345 -0.00060 0.00000 -0.02914 -0.02914 1.57431 A9 1.65709 0.00027 0.00000 0.01717 0.01714 1.67423 A10 2.01100 -0.00031 0.00000 0.00101 -0.00081 2.01019 A11 2.10681 0.00005 0.00000 -0.00140 -0.00068 2.10613 A12 2.16461 0.00027 0.00000 0.00148 0.00219 2.16680 A13 2.00899 0.00009 0.00000 0.00378 0.00192 2.01091 A14 2.15033 0.00011 0.00000 0.00342 0.00428 2.15462 A15 2.12385 -0.00020 0.00000 -0.00711 -0.00625 2.11760 A16 2.10437 0.00010 0.00000 -0.00852 -0.00968 2.09469 A17 2.03282 -0.00006 0.00000 0.00039 0.00091 2.03374 A18 2.09241 -0.00004 0.00000 0.00095 0.00133 2.09374 A19 2.09362 -0.00019 0.00000 -0.00497 -0.00539 2.08823 A20 2.08121 0.00009 0.00000 0.00250 0.00274 2.08396 A21 2.10050 0.00008 0.00000 0.00194 0.00214 2.10264 A22 2.15503 0.00004 0.00000 0.00150 0.00150 2.15653 A23 2.15496 -0.00002 0.00000 -0.00082 -0.00082 2.15414 A24 1.97319 -0.00003 0.00000 -0.00068 -0.00068 1.97251 A25 2.15765 0.00005 0.00000 0.00174 0.00174 2.15939 A26 2.15440 -0.00002 0.00000 -0.00091 -0.00091 2.15349 A27 1.97107 -0.00002 0.00000 -0.00083 -0.00083 1.97024 A28 2.24769 0.00000 0.00000 -0.00481 -0.00481 2.24287 A29 2.08352 -0.00024 0.00000 -0.00071 -0.00071 2.08281 D1 0.51919 0.00002 0.00000 0.00056 0.00028 0.51947 D2 -2.91489 0.00005 0.00000 0.00331 0.00315 -2.91174 D3 -1.16159 0.00050 0.00000 0.02706 0.02690 -1.13469 D4 -2.77985 -0.00008 0.00000 -0.00263 -0.00273 -2.78258 D5 0.06926 -0.00004 0.00000 0.00012 0.00014 0.06940 D6 1.82256 0.00040 0.00000 0.02388 0.02389 1.84645 D7 0.00860 0.00011 0.00000 -0.02128 -0.02123 -0.01263 D8 3.01639 -0.00004 0.00000 -0.02557 -0.02533 2.99106 D9 -2.97726 0.00020 0.00000 -0.01805 -0.01818 -2.99544 D10 0.03053 0.00005 0.00000 -0.02235 -0.02228 0.00825 D11 -0.59450 0.00008 0.00000 0.07502 0.07511 -0.51939 D12 2.50682 0.00019 0.00000 0.10391 0.10400 2.61082 D13 2.82748 0.00010 0.00000 0.07371 0.07369 2.90117 D14 -0.35438 0.00022 0.00000 0.10261 0.10258 -0.25180 D15 1.14245 0.00011 0.00000 0.06982 0.06971 1.21216 D16 -2.03941 0.00022 0.00000 0.09871 0.09860 -1.94081 D17 0.88098 0.00050 0.00000 0.01562 0.01521 0.89619 D18 -1.20698 0.00035 0.00000 0.00677 0.00705 -1.19992 D19 3.02263 0.00033 0.00000 0.01108 0.01121 3.03384 D20 0.15900 -0.00010 0.00000 -0.11963 -0.11958 0.03942 D21 -2.97669 -0.00012 0.00000 -0.13751 -0.13749 -3.11418 D22 -2.94082 -0.00021 0.00000 -0.14953 -0.14953 -3.09035 D23 0.20667 -0.00023 0.00000 -0.16741 -0.16744 0.03923 D24 -3.09381 -0.00004 0.00000 -0.02047 -0.02047 -3.11428 D25 0.04546 -0.00007 0.00000 -0.02219 -0.02219 0.02327 D26 0.00383 0.00007 0.00000 0.01104 0.01104 0.01487 D27 -3.14009 0.00004 0.00000 0.00933 0.00933 -3.13076 D28 0.34416 0.00014 0.00000 0.10180 0.10187 0.44603 D29 3.13957 0.00017 0.00000 0.07975 0.07993 -3.06369 D30 -2.80324 0.00016 0.00000 0.11942 0.11940 -2.68383 D31 -0.00782 0.00019 0.00000 0.09737 0.09746 0.08964 D32 -0.00072 0.00001 0.00000 0.00244 0.00241 0.00169 D33 -3.12895 0.00000 0.00000 0.00166 0.00163 -3.12732 D34 -3.13603 -0.00001 0.00000 -0.01662 -0.01659 3.13056 D35 0.01892 -0.00002 0.00000 -0.01740 -0.01737 0.00155 D36 -0.45222 -0.00011 0.00000 -0.02858 -0.02816 -0.48038 D37 2.82467 0.00004 0.00000 -0.02427 -0.02405 2.80062 D38 3.04728 -0.00014 0.00000 -0.00558 -0.00527 3.04201 D39 0.04099 0.00002 0.00000 -0.00127 -0.00116 0.03982 D40 -1.84443 0.00043 0.00000 0.01636 0.01636 -1.82807 Item Value Threshold Converged? Maximum Force 0.000597 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.313549 0.001800 NO RMS Displacement 0.090429 0.001200 NO Predicted change in Energy=-1.963190D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062259 -1.646058 -1.141940 2 6 0 -0.712919 -1.545170 0.005021 3 6 0 -1.555812 -0.338545 0.222773 4 6 0 -1.033176 0.916315 -0.382521 5 6 0 0.218597 0.769252 -1.154635 6 6 0 0.542409 -0.453365 -1.725757 7 1 0 0.417885 -2.608443 -1.496674 8 1 0 -0.930977 -2.423919 0.615294 9 6 0 -2.703840 -0.421380 0.909088 10 6 0 -1.643193 2.105090 -0.262603 11 1 0 0.661675 1.687820 -1.544738 12 1 0 1.267180 -0.509321 -2.540625 13 16 0 1.418292 0.368634 0.760624 14 8 0 2.767194 0.433629 0.290499 15 8 0 0.653431 -0.812608 1.187849 16 1 0 -2.562384 2.254573 0.282855 17 1 0 -1.269940 3.012290 -0.712770 18 1 0 -3.363526 0.419064 1.073975 19 1 0 -3.067727 -1.337542 1.352282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388020 0.000000 3 C 2.488008 1.487894 0.000000 4 C 2.888330 2.512302 1.488019 0.000000 5 C 2.420398 2.751194 2.504594 1.478080 0.000000 6 C 1.412057 2.400725 2.865743 2.482493 1.387741 7 H 1.085583 2.159712 3.464739 3.971251 3.400813 8 H 2.163205 1.091871 2.212075 3.487583 3.827597 9 C 3.654840 2.458457 1.340097 2.499760 3.770569 10 C 4.213420 3.776430 2.492905 1.341524 2.458952 11 H 3.411201 3.839724 3.485326 2.195105 1.091910 12 H 2.168024 3.387342 3.954088 3.461429 2.157602 13 S 3.085055 2.962371 3.103978 2.759788 2.295208 14 O 3.700494 4.013518 4.391949 3.889570 2.948967 15 O 2.544021 1.950036 2.457002 2.880951 2.859824 16 H 4.912608 4.235063 2.782275 2.138256 3.465026 17 H 4.864067 4.647142 3.490710 2.135002 2.728041 18 H 4.572855 3.467938 2.136901 2.792700 4.233312 19 H 4.014117 2.720908 2.135339 3.496971 4.639303 6 7 8 9 10 6 C 0.000000 7 H 2.170794 0.000000 8 H 3.396243 2.512745 0.000000 9 C 4.181096 4.507339 2.690636 0.000000 10 C 3.669246 5.290403 4.667962 2.980080 0.000000 11 H 2.152130 4.303443 4.910058 4.668691 2.670281 12 H 1.091987 2.493481 4.296208 5.260918 4.527119 13 S 2.761330 3.867712 3.652197 4.199779 3.665374 14 O 3.130769 4.238802 4.684821 5.571886 4.748812 15 O 2.937768 3.238390 2.331200 3.391465 3.986383 16 H 4.583359 5.974751 4.965912 2.751890 1.079250 17 H 4.039989 5.920802 5.606336 4.059135 1.079342 18 H 4.884256 5.483895 3.769645 1.081072 2.754754 19 H 4.825885 4.677738 2.507800 1.080827 4.060648 11 12 13 14 15 11 H 0.000000 12 H 2.487139 0.000000 13 S 2.761777 3.419340 0.000000 14 O 3.061748 3.339830 1.429957 0.000000 15 O 3.703949 3.790804 1.470669 2.612726 0.000000 16 H 3.749114 5.502428 4.430667 5.632077 4.535204 17 H 2.485463 4.709541 4.048011 4.894332 4.684181 18 H 4.966854 5.947325 4.792339 6.180596 4.203085 19 H 5.608384 5.884903 4.835852 6.189566 3.761596 16 17 18 19 16 H 0.000000 17 H 1.798837 0.000000 18 H 2.153322 3.781585 0.000000 19 H 3.781843 5.139797 1.802946 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 -0.118024 -1.582775 1.217306 2 6 0 0.680067 -1.555468 0.082007 3 6 0 1.554412 -0.379950 -0.177812 4 6 0 1.049920 0.914361 0.355524 5 6 0 -0.218788 0.833121 1.109515 6 6 0 -0.581092 -0.352534 1.733039 7 1 0 -0.502177 -2.518484 1.611470 8 1 0 0.888883 -2.467709 -0.480481 9 6 0 2.712551 -0.521768 -0.836950 10 6 0 1.689294 2.082014 0.189767 11 1 0 -0.647592 1.779311 1.445846 12 1 0 -1.321704 -0.352380 2.535491 13 16 0 -1.392275 0.365724 -0.806848 14 8 0 -2.747668 0.483574 -0.366624 15 8 0 -0.647212 -0.851710 -1.161254 16 1 0 2.621486 2.184158 -0.344430 17 1 0 1.328927 3.018250 0.587984 18 1 0 3.394353 0.294752 -1.029715 19 1 0 3.063221 -1.466404 -1.227948 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5533993 0.9436553 0.8632983 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.8919612863 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\endo ts extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999624 0.025963 0.001481 0.008655 Ang= 3.14 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) = 0.651939714663E-02 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 1.0002 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 0.000828250 0.000133265 0.000061238 2 6 -0.000718733 -0.000547415 0.000102820 3 6 -0.000076746 0.000340135 0.000173691 4 6 -0.000684665 0.000531354 -0.000154915 5 6 -0.000271173 0.001300607 0.000177709 6 6 0.000252167 -0.000672710 0.000115339 7 1 0.000074517 0.000022861 0.000076881 8 1 0.000181120 0.000289105 0.000289871 9 6 0.000073386 0.000092000 -0.000320444 10 6 0.000101908 -0.000265219 0.000267409 11 1 -0.000272274 0.000038874 -0.000432035 12 1 -0.000082270 -0.000006416 -0.000031094 13 16 -0.000034099 -0.000219770 -0.001308531 14 8 0.000824523 0.000116789 0.000624665 15 8 -0.000280956 -0.001103583 0.000344076 16 1 0.000006640 -0.000080302 0.000007324 17 1 -0.000008100 -0.000015047 -0.000008537 18 1 0.000079076 0.000061161 0.000018615 19 1 0.000007428 -0.000015688 -0.000004081 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308531 RMS 0.000414998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001830493 RMS 0.000507679 Search for a saddle point. Step number 11 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 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03569 0.00187 0.00913 0.01065 0.01302 Eigenvalues --- 0.01723 0.01842 0.01935 0.02004 0.02073 Eigenvalues --- 0.02415 0.02862 0.03955 0.04419 0.04517 Eigenvalues --- 0.05289 0.06751 0.07900 0.08530 0.08567 Eigenvalues --- 0.08735 0.10147 0.10503 0.10698 0.10809 Eigenvalues --- 0.10940 0.13727 0.14164 0.14913 0.15519 Eigenvalues --- 0.17954 0.20144 0.26011 0.26343 0.26853 Eigenvalues --- 0.26927 0.27264 0.27935 0.27948 0.28084 Eigenvalues --- 0.31438 0.37136 0.37785 0.39291 0.46008 Eigenvalues --- 0.49622 0.57645 0.60936 0.72780 0.75541 Eigenvalues --- 0.77070 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D37 R19 1 0.77788 0.20744 -0.19898 0.18245 -0.16540 D1 D11 D4 D30 A28 1 -0.16313 0.15745 -0.15297 -0.15020 0.12999 RFO step: Lambda0=8.867563869D-08 Lambda=-1.83625881D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01737889 RMS(Int)= 0.00013940 Iteration 2 RMS(Cart)= 0.00023130 RMS(Int)= 0.00001997 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62298 0.00027 0.00000 0.00135 0.00136 2.62434 R2 2.66840 0.00051 0.00000 -0.00049 -0.00049 2.66791 R3 2.05145 -0.00002 0.00000 -0.00025 -0.00025 2.05121 R4 2.81171 0.00077 0.00000 0.00107 0.00107 2.81278 R5 2.06334 -0.00011 0.00000 -0.00059 -0.00059 2.06275 R6 3.68503 -0.00030 0.00000 -0.01358 -0.01358 3.67145 R7 2.81195 -0.00011 0.00000 -0.00040 -0.00040 2.81154 R8 2.53242 -0.00030 0.00000 -0.00020 -0.00020 2.53221 R9 2.79317 0.00003 0.00000 -0.00046 -0.00047 2.79270 R10 2.53511 -0.00034 0.00000 -0.00025 -0.00025 2.53486 R11 2.62245 0.00120 0.00000 0.00135 0.00136 2.62381 R12 2.06341 0.00008 0.00000 -0.00019 -0.00019 2.06322 R13 2.06356 -0.00003 0.00000 -0.00010 -0.00010 2.06346 R14 2.04293 0.00000 0.00000 0.00019 0.00019 2.04312 R15 2.04247 0.00001 0.00000 0.00005 0.00005 2.04252 R16 2.03949 -0.00001 0.00000 0.00009 0.00009 2.03957 R17 2.03966 -0.00001 0.00000 -0.00006 -0.00006 2.03961 R18 2.70223 0.00058 0.00000 -0.00014 -0.00014 2.70209 R19 2.77916 0.00053 0.00000 0.00260 0.00260 2.78176 A1 2.06026 -0.00018 0.00000 0.00063 0.00059 2.06085 A2 2.11461 0.00002 0.00000 -0.00049 -0.00047 2.11414 A3 2.09705 0.00021 0.00000 0.00065 0.00066 2.09771 A4 2.09008 -0.00050 0.00000 0.00004 0.00002 2.09010 A5 2.11168 0.00079 0.00000 0.00337 0.00335 2.11503 A6 1.70845 -0.00089 0.00000 -0.01152 -0.01152 1.69692 A7 2.04624 -0.00027 0.00000 -0.00193 -0.00192 2.04433 A8 1.57431 0.00159 0.00000 0.01115 0.01116 1.58547 A9 1.67423 -0.00077 0.00000 -0.00450 -0.00449 1.66974 A10 2.01019 0.00090 0.00000 0.00317 0.00311 2.01330 A11 2.10613 -0.00020 0.00000 -0.00084 -0.00081 2.10532 A12 2.16680 -0.00071 0.00000 -0.00234 -0.00231 2.16450 A13 2.01091 -0.00022 0.00000 0.00006 -0.00003 2.01088 A14 2.15462 -0.00026 0.00000 -0.00183 -0.00179 2.15282 A15 2.11760 0.00048 0.00000 0.00184 0.00188 2.11948 A16 2.09469 -0.00029 0.00000 0.00333 0.00327 2.09796 A17 2.03374 0.00015 0.00000 -0.00085 -0.00081 2.03292 A18 2.09374 0.00011 0.00000 -0.00178 -0.00175 2.09199 A19 2.08823 0.00050 0.00000 0.00299 0.00294 2.09117 A20 2.08396 -0.00024 0.00000 -0.00078 -0.00076 2.08320 A21 2.10264 -0.00020 0.00000 -0.00153 -0.00152 2.10112 A22 2.15653 -0.00009 0.00000 -0.00063 -0.00063 2.15590 A23 2.15414 0.00003 0.00000 0.00036 0.00036 2.15450 A24 1.97251 0.00006 0.00000 0.00027 0.00027 1.97278 A25 2.15939 -0.00011 0.00000 -0.00065 -0.00065 2.15875 A26 2.15349 0.00005 0.00000 0.00029 0.00029 2.15378 A27 1.97024 0.00006 0.00000 0.00035 0.00035 1.97059 A28 2.24287 -0.00006 0.00000 0.00111 0.00111 2.24398 A29 2.08281 0.00092 0.00000 -0.00296 -0.00296 2.07985 D1 0.51947 -0.00029 0.00000 -0.01359 -0.01360 0.50588 D2 -2.91174 -0.00025 0.00000 -0.00799 -0.00798 -2.91971 D3 -1.13469 -0.00154 0.00000 -0.01987 -0.01988 -1.15457 D4 -2.78258 0.00006 0.00000 -0.00792 -0.00792 -2.79049 D5 0.06940 0.00010 0.00000 -0.00231 -0.00229 0.06710 D6 1.84645 -0.00118 0.00000 -0.01420 -0.01420 1.83225 D7 -0.01263 -0.00031 0.00000 0.00753 0.00755 -0.00508 D8 2.99106 0.00017 0.00000 0.01297 0.01299 3.00405 D9 -2.99544 -0.00064 0.00000 0.00202 0.00203 -2.99341 D10 0.00825 -0.00017 0.00000 0.00746 0.00747 0.01572 D11 -0.51939 0.00027 0.00000 -0.00125 -0.00125 -0.52064 D12 2.61082 0.00010 0.00000 -0.00201 -0.00201 2.60881 D13 2.90117 0.00005 0.00000 -0.00750 -0.00749 2.89367 D14 -0.25180 -0.00011 0.00000 -0.00826 -0.00826 -0.26006 D15 1.21216 0.00011 0.00000 -0.00810 -0.00809 1.20407 D16 -1.94081 -0.00005 0.00000 -0.00886 -0.00885 -1.94967 D17 0.89619 -0.00118 0.00000 0.00975 0.00969 0.90588 D18 -1.19992 -0.00086 0.00000 0.00888 0.00890 -1.19102 D19 3.03384 -0.00074 0.00000 0.00976 0.00979 3.04362 D20 0.03942 -0.00017 0.00000 0.01919 0.01920 0.05862 D21 -3.11418 -0.00016 0.00000 0.02655 0.02655 -3.08763 D22 -3.09035 0.00000 0.00000 0.01997 0.01998 -3.07037 D23 0.03923 0.00001 0.00000 0.02733 0.02733 0.06657 D24 -3.11428 0.00003 0.00000 -0.00073 -0.00073 -3.11501 D25 0.02327 0.00008 0.00000 0.00008 0.00008 0.02336 D26 0.01487 -0.00014 0.00000 -0.00152 -0.00152 0.01335 D27 -3.13076 -0.00009 0.00000 -0.00071 -0.00071 -3.13147 D28 0.44603 -0.00026 0.00000 -0.02519 -0.02518 0.42084 D29 -3.06369 -0.00031 0.00000 -0.02355 -0.02354 -3.08722 D30 -2.68383 -0.00026 0.00000 -0.03235 -0.03236 -2.71619 D31 0.08964 -0.00031 0.00000 -0.03072 -0.03071 0.05893 D32 0.00169 -0.00001 0.00000 -0.00260 -0.00260 -0.00091 D33 -3.12732 0.00001 0.00000 -0.00195 -0.00196 -3.12928 D34 3.13056 0.00000 0.00000 0.00519 0.00519 3.13575 D35 0.00155 0.00001 0.00000 0.00583 0.00583 0.00738 D36 -0.48038 0.00037 0.00000 0.01126 0.01129 -0.46909 D37 2.80062 -0.00011 0.00000 0.00570 0.00572 2.80635 D38 3.04201 0.00042 0.00000 0.00932 0.00934 3.05135 D39 0.03982 -0.00006 0.00000 0.00376 0.00377 0.04360 D40 -1.82807 -0.00183 0.00000 -0.04449 -0.04449 -1.87256 Item Value Threshold Converged? Maximum Force 0.001830 0.000450 NO RMS Force 0.000508 0.000300 NO Maximum Displacement 0.064801 0.001800 NO RMS Displacement 0.017361 0.001200 NO Predicted change in Energy=-9.268218D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071312 -1.648653 -1.132348 2 6 0 -0.711540 -1.544380 0.009959 3 6 0 -1.557801 -0.337680 0.217890 4 6 0 -1.036114 0.918056 -0.385878 5 6 0 0.207403 0.770080 -1.170579 6 6 0 0.539784 -0.457417 -1.727887 7 1 0 0.436279 -2.611196 -1.476610 8 1 0 -0.929760 -2.417798 0.627231 9 6 0 -2.710829 -0.421035 0.895497 10 6 0 -1.637524 2.108873 -0.245899 11 1 0 0.637260 1.686834 -1.579029 12 1 0 1.260184 -0.515463 -2.546407 13 16 0 1.420581 0.363376 0.747327 14 8 0 2.780285 0.438142 0.311222 15 8 0 0.659412 -0.819800 1.180487 16 1 0 -2.548290 2.257436 0.313846 17 1 0 -1.265871 3.018398 -0.692615 18 1 0 -3.372610 0.419200 1.053575 19 1 0 -3.076730 -1.336655 1.338215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388738 0.000000 3 C 2.489137 1.488462 0.000000 4 C 2.893372 2.515079 1.487805 0.000000 5 C 2.422861 2.755876 2.504181 1.477832 0.000000 6 C 1.411799 2.401543 2.863607 2.485229 1.388459 7 H 1.085452 2.159970 3.466491 3.976588 3.402803 8 H 2.165605 1.091560 2.211082 3.487925 3.832470 9 C 3.655066 2.458300 1.339990 2.497951 3.768754 10 C 4.221956 3.777455 2.491400 1.341392 2.459910 11 H 3.412521 3.845113 3.485093 2.194268 1.091809 12 H 2.167279 3.388417 3.951453 3.463501 2.157283 13 S 3.066262 2.954519 3.105244 2.761734 2.305552 14 O 3.711757 4.026660 4.407902 3.909113 2.987581 15 O 2.526275 1.942849 2.464766 2.889369 2.873942 16 H 4.920501 4.233179 2.779371 2.137810 3.465486 17 H 4.874709 4.649713 3.489627 2.135021 2.730187 18 H 4.573278 3.467863 2.136532 2.789283 4.229240 19 H 4.013875 2.720577 2.135469 3.495759 4.638740 6 7 8 9 10 6 C 0.000000 7 H 2.170857 0.000000 8 H 3.398416 2.515872 0.000000 9 C 4.177314 4.508656 2.689095 0.000000 10 C 3.677336 5.300411 4.664121 2.975769 0.000000 11 H 2.151621 4.303946 4.916415 4.666486 2.670206 12 H 1.091934 2.493067 4.299617 5.255907 4.536098 13 S 2.752487 3.842242 3.643275 4.207826 3.658587 14 O 3.159087 4.241364 4.692620 5.588550 4.755919 15 O 2.933304 3.212329 2.320594 3.405695 3.985927 16 H 4.590785 5.984728 4.957385 2.745714 1.079296 17 H 4.051353 5.933320 5.604211 4.054590 1.079313 18 H 4.879735 5.485688 3.768002 1.081174 2.748482 19 H 4.822159 4.678560 2.506761 1.080853 4.056154 11 12 13 14 15 11 H 0.000000 12 H 2.484747 0.000000 13 S 2.788739 3.412736 0.000000 14 O 3.118467 3.374332 1.429885 0.000000 15 O 3.728087 3.787253 1.472043 2.614601 0.000000 16 H 3.749173 5.511306 4.418971 5.630591 4.528775 17 H 2.486102 4.722888 4.042226 4.902733 4.684761 18 H 4.961508 5.941064 4.803289 6.197545 4.220004 19 H 5.607631 5.879921 4.844075 6.205582 3.775021 16 17 18 19 16 H 0.000000 17 H 1.799062 0.000000 18 H 2.146117 3.774037 0.000000 19 H 3.774397 5.135169 1.803216 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 -0.126689 -1.586577 1.203421 2 6 0 0.676631 -1.555756 0.071025 3 6 0 1.556439 -0.381426 -0.178784 4 6 0 1.057244 0.913922 0.356419 5 6 0 -0.201954 0.833871 1.125833 6 6 0 -0.574200 -0.357334 1.734340 7 1 0 -0.521393 -2.522485 1.586163 8 1 0 0.882411 -2.462505 -0.500783 9 6 0 2.717615 -0.525084 -0.831935 10 6 0 1.690827 2.081629 0.171037 11 1 0 -0.614855 1.779220 1.483430 12 1 0 -1.308771 -0.358850 2.542252 13 16 0 -1.394395 0.366839 -0.791336 14 8 0 -2.758530 0.495576 -0.382516 15 8 0 -0.656698 -0.853871 -1.155456 16 1 0 2.613860 2.181095 -0.379415 17 1 0 1.335312 3.020138 0.568186 18 1 0 3.402935 0.290198 -1.017917 19 1 0 3.067163 -1.469348 -1.224903 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5550847 0.9420444 0.8599372 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7238474470 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\endo ts extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000544 -0.001041 0.001076 Ang= -0.18 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) = 0.645080706732E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 1.0002 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 -0.000425550 -0.000088221 -0.000078586 2 6 0.000265350 -0.000000995 -0.000087102 3 6 -0.000074063 -0.000022522 0.000103480 4 6 0.000193424 -0.000008922 0.000083099 5 6 0.000114383 -0.000449942 -0.000280777 6 6 -0.000081730 0.000409869 0.000052559 7 1 0.000046589 0.000018688 0.000030773 8 1 0.000096304 -0.000039386 0.000021770 9 6 -0.000064721 -0.000022059 -0.000112121 10 6 0.000003728 0.000031099 0.000003945 11 1 0.000079266 -0.000045937 0.000171416 12 1 0.000032842 -0.000013084 0.000035461 13 16 0.000136106 -0.000133303 0.000306937 14 8 -0.000364831 -0.000012068 -0.000190052 15 8 0.000054322 0.000385964 -0.000039356 16 1 -0.000017815 -0.000014105 -0.000023677 17 1 0.000001792 0.000000695 0.000008723 18 1 0.000003328 0.000003391 -0.000003177 19 1 0.000001277 0.000000838 -0.000003315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449942 RMS 0.000152970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000609095 RMS 0.000147033 Search for a saddle point. Step number 12 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 7 8 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03801 0.00125 0.00993 0.01143 0.01307 Eigenvalues --- 0.01723 0.01847 0.01940 0.02005 0.02099 Eigenvalues --- 0.02507 0.02892 0.03988 0.04420 0.04518 Eigenvalues --- 0.05490 0.06755 0.07911 0.08530 0.08574 Eigenvalues --- 0.08781 0.10149 0.10505 0.10700 0.10809 Eigenvalues --- 0.10942 0.13735 0.14211 0.14913 0.15548 Eigenvalues --- 0.17955 0.20443 0.26011 0.26348 0.26853 Eigenvalues --- 0.26927 0.27265 0.27941 0.27952 0.28084 Eigenvalues --- 0.31412 0.37145 0.37812 0.39290 0.46011 Eigenvalues --- 0.49624 0.57657 0.61002 0.73028 0.75545 Eigenvalues --- 0.77086 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D37 R19 1 -0.77445 -0.20899 0.20546 -0.18407 0.16713 D1 D30 D4 D11 A28 1 0.16508 0.16174 0.15470 -0.15435 -0.13064 RFO step: Lambda0=1.268564696D-07 Lambda=-2.48416508D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02026745 RMS(Int)= 0.00008835 Iteration 2 RMS(Cart)= 0.00015581 RMS(Int)= 0.00001801 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62434 -0.00012 0.00000 0.00010 0.00010 2.62444 R2 2.66791 -0.00003 0.00000 0.00000 0.00002 2.66793 R3 2.05121 -0.00001 0.00000 -0.00009 -0.00009 2.05112 R4 2.81278 -0.00007 0.00000 0.00039 0.00037 2.81316 R5 2.06275 0.00002 0.00000 0.00002 0.00002 2.06277 R6 3.67145 0.00001 0.00000 -0.00296 -0.00296 3.66849 R7 2.81154 0.00004 0.00000 0.00034 0.00032 2.81186 R8 2.53221 -0.00001 0.00000 -0.00038 -0.00038 2.53183 R9 2.79270 0.00003 0.00000 -0.00006 -0.00006 2.79264 R10 2.53486 0.00002 0.00000 0.00000 0.00000 2.53487 R11 2.62381 -0.00047 0.00000 -0.00066 -0.00065 2.62316 R12 2.06322 -0.00007 0.00000 -0.00024 -0.00024 2.06298 R13 2.06346 0.00000 0.00000 0.00010 0.00010 2.06356 R14 2.04312 0.00000 0.00000 0.00004 0.00004 2.04316 R15 2.04252 0.00000 0.00000 -0.00003 -0.00003 2.04248 R16 2.03957 0.00000 0.00000 -0.00002 -0.00002 2.03956 R17 2.03961 0.00000 0.00000 -0.00007 -0.00007 2.03953 R18 2.70209 -0.00029 0.00000 -0.00046 -0.00046 2.70163 R19 2.78176 -0.00027 0.00000 -0.00035 -0.00035 2.78141 A1 2.06085 0.00005 0.00000 -0.00072 -0.00074 2.06011 A2 2.11414 -0.00001 0.00000 0.00030 0.00030 2.11445 A3 2.09771 -0.00007 0.00000 -0.00022 -0.00021 2.09750 A4 2.09010 0.00005 0.00000 -0.00327 -0.00332 2.08678 A5 2.11503 -0.00016 0.00000 0.00067 0.00068 2.11571 A6 1.69692 0.00013 0.00000 0.00262 0.00263 1.69955 A7 2.04433 0.00011 0.00000 0.00138 0.00140 2.04572 A8 1.58547 -0.00031 0.00000 0.00447 0.00447 1.58995 A9 1.66974 0.00016 0.00000 -0.00264 -0.00265 1.66709 A10 2.01330 -0.00022 0.00000 -0.00124 -0.00133 2.01196 A11 2.10532 0.00012 0.00000 0.00069 0.00073 2.10605 A12 2.16450 0.00009 0.00000 0.00048 0.00051 2.16501 A13 2.01088 0.00006 0.00000 -0.00042 -0.00049 2.01038 A14 2.15282 -0.00004 0.00000 -0.00064 -0.00060 2.15222 A15 2.11948 -0.00003 0.00000 0.00107 0.00111 2.12058 A16 2.09796 0.00006 0.00000 0.00144 0.00140 2.09936 A17 2.03292 -0.00003 0.00000 -0.00006 -0.00005 2.03287 A18 2.09199 -0.00001 0.00000 0.00023 0.00025 2.09223 A19 2.09117 -0.00007 0.00000 0.00003 0.00001 2.09118 A20 2.08320 0.00002 0.00000 -0.00036 -0.00036 2.08284 A21 2.10112 0.00004 0.00000 0.00004 0.00004 2.10116 A22 2.15590 -0.00001 0.00000 -0.00027 -0.00027 2.15563 A23 2.15450 0.00000 0.00000 0.00011 0.00011 2.15461 A24 1.97278 0.00001 0.00000 0.00016 0.00016 1.97294 A25 2.15875 -0.00001 0.00000 -0.00032 -0.00032 2.15842 A26 2.15378 0.00001 0.00000 0.00018 0.00018 2.15396 A27 1.97059 0.00000 0.00000 0.00014 0.00014 1.97073 A28 2.24398 0.00013 0.00000 0.00064 0.00064 2.24462 A29 2.07985 -0.00055 0.00000 0.00092 0.00092 2.08077 D1 0.50588 0.00011 0.00000 0.00743 0.00742 0.51329 D2 -2.91971 0.00014 0.00000 0.00259 0.00258 -2.91713 D3 -1.15457 0.00038 0.00000 0.00128 0.00128 -1.15329 D4 -2.79049 -0.00005 0.00000 0.00273 0.00272 -2.78777 D5 0.06710 -0.00001 0.00000 -0.00212 -0.00212 0.06499 D6 1.83225 0.00023 0.00000 -0.00343 -0.00343 1.82883 D7 -0.00508 0.00005 0.00000 0.00314 0.00314 -0.00194 D8 3.00405 -0.00009 0.00000 0.00061 0.00061 3.00467 D9 -2.99341 0.00020 0.00000 0.00775 0.00774 -2.98567 D10 0.01572 0.00006 0.00000 0.00522 0.00522 0.02094 D11 -0.52064 -0.00010 0.00000 -0.02238 -0.02237 -0.54301 D12 2.60881 -0.00007 0.00000 -0.02866 -0.02865 2.58016 D13 2.89367 -0.00009 0.00000 -0.01765 -0.01765 2.87602 D14 -0.26006 -0.00007 0.00000 -0.02393 -0.02393 -0.28400 D15 1.20407 -0.00012 0.00000 -0.01710 -0.01710 1.18697 D16 -1.94967 -0.00009 0.00000 -0.02338 -0.02338 -1.97305 D17 0.90588 0.00023 0.00000 -0.00439 -0.00441 0.90147 D18 -1.19102 0.00022 0.00000 -0.00201 -0.00200 -1.19302 D19 3.04362 0.00013 0.00000 -0.00375 -0.00375 3.03987 D20 0.05862 0.00008 0.00000 0.02543 0.02542 0.08404 D21 -3.08763 0.00007 0.00000 0.02830 0.02830 -3.05934 D22 -3.07037 0.00005 0.00000 0.03195 0.03194 -3.03843 D23 0.06657 0.00004 0.00000 0.03482 0.03481 0.10138 D24 -3.11501 -0.00001 0.00000 0.00468 0.00469 -3.11032 D25 0.02336 -0.00002 0.00000 0.00460 0.00461 0.02796 D26 0.01335 0.00001 0.00000 -0.00218 -0.00218 0.01117 D27 -3.13147 0.00001 0.00000 -0.00226 -0.00226 -3.13373 D28 0.42084 0.00005 0.00000 -0.01597 -0.01597 0.40487 D29 -3.08722 0.00010 0.00000 -0.01124 -0.01124 -3.09846 D30 -2.71619 0.00005 0.00000 -0.01878 -0.01878 -2.73497 D31 0.05893 0.00011 0.00000 -0.01405 -0.01405 0.04488 D32 -0.00091 -0.00002 0.00000 -0.00100 -0.00100 -0.00191 D33 -3.12928 0.00000 0.00000 -0.00040 -0.00040 -3.12967 D34 3.13575 -0.00003 0.00000 0.00204 0.00204 3.13779 D35 0.00738 -0.00001 0.00000 0.00265 0.00265 0.01003 D36 -0.46909 -0.00009 0.00000 0.00082 0.00083 -0.46826 D37 2.80635 0.00005 0.00000 0.00340 0.00340 2.80975 D38 3.05135 -0.00014 0.00000 -0.00402 -0.00402 3.04733 D39 0.04360 0.00000 0.00000 -0.00144 -0.00144 0.04216 D40 -1.87256 0.00061 0.00000 0.01659 0.01659 -1.85597 Item Value Threshold Converged? Maximum Force 0.000609 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.069758 0.001800 NO RMS Displacement 0.020267 0.001200 NO Predicted change in Energy=-1.245975D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072000 -1.652369 -1.123171 2 6 0 -0.705167 -1.542326 0.022538 3 6 0 -1.559577 -0.339002 0.217721 4 6 0 -1.033443 0.917651 -0.380671 5 6 0 0.203144 0.766096 -1.175516 6 6 0 0.533438 -0.463428 -1.728727 7 1 0 0.441657 -2.615532 -1.460474 8 1 0 -0.916056 -2.411149 0.648797 9 6 0 -2.724849 -0.427268 0.872991 10 6 0 -1.624196 2.111762 -0.224317 11 1 0 0.630746 1.681222 -1.589610 12 1 0 1.249328 -0.524763 -2.551026 13 16 0 1.423624 0.376193 0.738122 14 8 0 2.776996 0.446856 0.282856 15 8 0 0.664725 -0.803865 1.182989 16 1 0 -2.528690 2.261877 0.345087 17 1 0 -1.249913 3.022436 -0.666377 18 1 0 -3.393752 0.409935 1.016660 19 1 0 -3.094588 -1.344007 1.310126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388794 0.000000 3 C 2.486959 1.488658 0.000000 4 C 2.894531 2.514325 1.487974 0.000000 5 C 2.422584 2.754846 2.503904 1.477800 0.000000 6 C 1.411809 2.401061 2.860918 2.485910 1.388116 7 H 1.085404 2.160162 3.464659 3.978099 3.401985 8 H 2.166073 1.091571 2.212180 3.486329 3.830877 9 C 3.647999 2.458808 1.339787 2.498265 3.767445 10 C 4.225364 3.775966 2.491148 1.341394 2.460644 11 H 3.412125 3.843820 3.485006 2.194106 1.091684 12 H 2.167110 3.388026 3.948469 3.464396 2.157046 13 S 3.066980 2.953732 3.111561 2.753553 2.302956 14 O 3.701440 4.018715 4.407684 3.896326 2.975479 15 O 2.527777 1.941282 2.468878 2.879657 2.870607 16 H 4.923483 4.230985 2.778484 2.137623 3.465907 17 H 4.879540 4.648484 3.489525 2.135090 2.731605 18 H 4.565459 3.468154 2.136214 2.789511 4.227310 19 H 4.005409 2.721497 2.135332 3.496028 4.637455 6 7 8 9 10 6 C 0.000000 7 H 2.170699 0.000000 8 H 3.398128 2.516780 0.000000 9 C 4.169733 4.501146 2.694026 0.000000 10 C 3.681066 5.305011 4.660527 2.976943 0.000000 11 H 2.151360 4.302851 4.914323 4.665850 2.670985 12 H 1.091987 2.492579 4.299559 5.246663 4.541144 13 S 2.753678 3.840378 3.640242 4.227714 3.636990 14 O 3.147799 4.227438 4.684094 5.602021 4.732825 15 O 2.934489 3.212444 2.316806 3.424490 3.964916 16 H 4.593976 5.989334 4.952777 2.747482 1.079288 17 H 4.057114 5.939586 5.600445 4.055311 1.079274 18 H 4.870600 5.477226 3.772640 1.081194 2.750921 19 H 4.813795 4.668836 2.514388 1.080835 4.056958 11 12 13 14 15 11 H 0.000000 12 H 2.484620 0.000000 13 S 2.783899 3.414761 0.000000 14 O 3.104220 3.362841 1.429641 0.000000 15 O 3.723456 3.789792 1.471861 2.614619 0.000000 16 H 3.749967 5.515999 4.396711 5.607894 4.505414 17 H 2.487587 4.730827 4.015348 4.873464 4.661178 18 H 4.960384 5.929607 4.825540 6.214335 4.239365 19 H 5.607014 5.869349 4.868318 6.223983 3.800046 16 17 18 19 16 H 0.000000 17 H 1.799106 0.000000 18 H 2.151519 3.775424 0.000000 19 H 3.775439 5.135681 1.803312 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 -0.119192 -1.611773 1.168796 2 6 0 0.683001 -1.552797 0.036649 3 6 0 1.562357 -0.371264 -0.179721 4 6 0 1.046432 0.913200 0.366210 5 6 0 -0.208593 0.808983 1.139479 6 6 0 -0.571788 -0.395838 1.725450 7 1 0 -0.512623 -2.556866 1.529508 8 1 0 0.891222 -2.445256 -0.556384 9 6 0 2.739006 -0.500889 -0.807195 10 6 0 1.661274 2.091289 0.183412 11 1 0 -0.628302 1.744404 1.514455 12 1 0 -1.305270 -0.417846 2.534124 13 16 0 -1.396499 0.377006 -0.785587 14 8 0 -2.757412 0.485643 -0.361336 15 8 0 -0.649670 -0.829812 -1.175727 16 1 0 2.579703 2.207146 -0.371499 17 1 0 1.294214 3.022275 0.587596 18 1 0 3.425399 0.319627 -0.964039 19 1 0 3.101315 -1.437697 -1.206354 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5601185 0.9439481 0.8591233 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.8275580483 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\endo ts extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.008258 0.000859 -0.003203 Ang= -1.02 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) = 0.644297651343E-02 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 1.0002 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 0.000104354 0.000074912 -0.000121172 2 6 0.000118533 0.000029505 0.000229147 3 6 0.000022156 -0.000011169 -0.000027712 4 6 -0.000052830 0.000012982 0.000023079 5 6 -0.000057877 0.000214222 0.000235418 6 6 0.000023950 -0.000276555 -0.000112576 7 1 -0.000061682 -0.000017351 -0.000051730 8 1 0.000021436 0.000009870 0.000007820 9 6 0.000002293 -0.000012934 0.000031977 10 6 -0.000055591 -0.000010468 -0.000102117 11 1 0.000012749 0.000036898 -0.000022478 12 1 -0.000004362 0.000007867 -0.000012381 13 16 0.000075387 0.000090481 -0.000104772 14 8 0.000188912 -0.000007010 0.000031511 15 8 -0.000333126 -0.000152093 -0.000016306 16 1 0.000004904 0.000011519 0.000009695 17 1 0.000001123 0.000001571 -0.000000019 18 1 -0.000010723 -0.000003734 -0.000003657 19 1 0.000000393 0.000001488 0.000006274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333126 RMS 0.000095399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000367747 RMS 0.000082444 Search for a saddle point. Step number 13 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 7 8 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04609 0.00201 0.01058 0.01163 0.01409 Eigenvalues --- 0.01729 0.01869 0.01944 0.02005 0.02120 Eigenvalues --- 0.02480 0.02884 0.04009 0.04420 0.04519 Eigenvalues --- 0.05596 0.06776 0.07928 0.08530 0.08575 Eigenvalues --- 0.08805 0.10156 0.10509 0.10700 0.10809 Eigenvalues --- 0.10945 0.13731 0.14229 0.14915 0.15562 Eigenvalues --- 0.17958 0.20596 0.26011 0.26355 0.26853 Eigenvalues --- 0.26928 0.27268 0.27942 0.27953 0.28084 Eigenvalues --- 0.31544 0.37152 0.37828 0.39292 0.46011 Eigenvalues --- 0.49622 0.57662 0.61108 0.73261 0.75549 Eigenvalues --- 0.77106 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D37 D1 1 -0.75793 -0.20835 0.19630 -0.18669 0.17139 R19 D11 D4 D30 D12 1 0.17117 -0.16911 0.16809 0.15851 -0.14134 RFO step: Lambda0=1.321830786D-06 Lambda=-6.21864065D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00929926 RMS(Int)= 0.00001743 Iteration 2 RMS(Cart)= 0.00003147 RMS(Int)= 0.00000366 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62444 0.00013 0.00000 -0.00050 -0.00050 2.62394 R2 2.66793 -0.00003 0.00000 0.00045 0.00045 2.66838 R3 2.05112 0.00001 0.00000 0.00006 0.00006 2.05118 R4 2.81316 0.00003 0.00000 -0.00022 -0.00022 2.81294 R5 2.06277 -0.00001 0.00000 -0.00004 -0.00004 2.06273 R6 3.66849 -0.00013 0.00000 0.00431 0.00431 3.67281 R7 2.81186 -0.00002 0.00000 0.00001 0.00000 2.81187 R8 2.53183 0.00002 0.00000 0.00015 0.00015 2.53198 R9 2.79264 -0.00002 0.00000 0.00009 0.00009 2.79273 R10 2.53487 0.00001 0.00000 -0.00001 -0.00001 2.53486 R11 2.62316 0.00030 0.00000 -0.00017 -0.00017 2.62299 R12 2.06298 0.00004 0.00000 0.00005 0.00005 2.06303 R13 2.06356 0.00001 0.00000 -0.00004 -0.00004 2.06351 R14 2.04316 0.00000 0.00000 -0.00004 -0.00004 2.04312 R15 2.04248 0.00000 0.00000 -0.00001 -0.00001 2.04248 R16 2.03956 0.00000 0.00000 0.00002 0.00002 2.03958 R17 2.03953 0.00000 0.00000 0.00002 0.00002 2.03955 R18 2.70163 0.00017 0.00000 0.00007 0.00007 2.70170 R19 2.78141 0.00023 0.00000 -0.00072 -0.00072 2.78070 A1 2.06011 -0.00003 0.00000 0.00042 0.00041 2.06052 A2 2.11445 0.00001 0.00000 -0.00001 -0.00001 2.11444 A3 2.09750 0.00003 0.00000 -0.00020 -0.00019 2.09731 A4 2.08678 -0.00004 0.00000 0.00102 0.00101 2.08779 A5 2.11571 0.00007 0.00000 -0.00025 -0.00025 2.11547 A6 1.69955 0.00001 0.00000 0.00079 0.00079 1.70034 A7 2.04572 -0.00005 0.00000 -0.00002 -0.00001 2.04571 A8 1.58995 0.00013 0.00000 -0.00332 -0.00332 1.58663 A9 1.66709 -0.00009 0.00000 -0.00021 -0.00021 1.66688 A10 2.01196 0.00009 0.00000 0.00038 0.00036 2.01233 A11 2.10605 -0.00008 0.00000 -0.00024 -0.00023 2.10582 A12 2.16501 -0.00002 0.00000 -0.00011 -0.00011 2.16491 A13 2.01038 -0.00004 0.00000 0.00036 0.00034 2.01073 A14 2.15222 0.00005 0.00000 0.00029 0.00030 2.15251 A15 2.12058 -0.00001 0.00000 -0.00066 -0.00065 2.11993 A16 2.09936 -0.00003 0.00000 -0.00106 -0.00107 2.09829 A17 2.03287 0.00001 0.00000 0.00020 0.00020 2.03308 A18 2.09223 0.00000 0.00000 0.00042 0.00042 2.09266 A19 2.09118 0.00001 0.00000 -0.00021 -0.00021 2.09097 A20 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A21 2.10116 -0.00001 0.00000 0.00025 0.00025 2.10142 A22 2.15563 0.00001 0.00000 0.00014 0.00014 2.15577 A23 2.15461 0.00000 0.00000 -0.00008 -0.00008 2.15453 A24 1.97294 -0.00001 0.00000 -0.00005 -0.00005 1.97288 A25 2.15842 0.00001 0.00000 0.00010 0.00010 2.15852 A26 2.15396 -0.00001 0.00000 -0.00005 -0.00005 2.15391 A27 1.97073 -0.00001 0.00000 -0.00004 -0.00005 1.97069 A28 2.24462 -0.00008 0.00000 0.00026 0.00026 2.24488 A29 2.08077 0.00037 0.00000 -0.00020 -0.00020 2.08056 D1 0.51329 0.00004 0.00000 -0.00147 -0.00147 0.51182 D2 -2.91713 -0.00003 0.00000 0.00155 0.00155 -2.91558 D3 -1.15329 -0.00011 0.00000 0.00174 0.00174 -1.15155 D4 -2.78777 0.00008 0.00000 0.00003 0.00003 -2.78774 D5 0.06499 0.00001 0.00000 0.00306 0.00306 0.06804 D6 1.82883 -0.00007 0.00000 0.00325 0.00325 1.83208 D7 -0.00194 -0.00005 0.00000 -0.00204 -0.00204 -0.00398 D8 3.00467 -0.00001 0.00000 -0.00164 -0.00164 3.00303 D9 -2.98567 -0.00008 0.00000 -0.00354 -0.00354 -2.98921 D10 0.02094 -0.00004 0.00000 -0.00315 -0.00315 0.01780 D11 -0.54301 -0.00003 0.00000 0.00874 0.00874 -0.53427 D12 2.58016 -0.00005 0.00000 0.01035 0.01035 2.59051 D13 2.87602 0.00002 0.00000 0.00588 0.00588 2.88190 D14 -0.28400 0.00000 0.00000 0.00749 0.00749 -0.27650 D15 1.18697 0.00006 0.00000 0.00785 0.00785 1.19482 D16 -1.97305 0.00004 0.00000 0.00946 0.00946 -1.96359 D17 0.90147 -0.00020 0.00000 -0.00340 -0.00340 0.89807 D18 -1.19302 -0.00018 0.00000 -0.00397 -0.00397 -1.19699 D19 3.03987 -0.00014 0.00000 -0.00355 -0.00355 3.03632 D20 0.08404 -0.00005 0.00000 -0.01166 -0.01166 0.07238 D21 -3.05934 -0.00006 0.00000 -0.01487 -0.01488 -3.07421 D22 -3.03843 -0.00003 0.00000 -0.01333 -0.01333 -3.05176 D23 0.10138 -0.00004 0.00000 -0.01655 -0.01655 0.08483 D24 -3.11032 0.00002 0.00000 -0.00143 -0.00143 -3.11175 D25 0.02796 0.00001 0.00000 -0.00126 -0.00126 0.02671 D26 0.01117 0.00000 0.00000 0.00033 0.00033 0.01150 D27 -3.13373 0.00000 0.00000 0.00050 0.00050 -3.13323 D28 0.40487 0.00006 0.00000 0.00859 0.00859 0.41346 D29 -3.09846 0.00000 0.00000 0.00738 0.00738 -3.09108 D30 -2.73497 0.00008 0.00000 0.01175 0.01174 -2.72323 D31 0.04488 0.00002 0.00000 0.01053 0.01053 0.05541 D32 -0.00191 0.00002 0.00000 0.00127 0.00127 -0.00064 D33 -3.12967 0.00001 0.00000 0.00079 0.00079 -3.12889 D34 3.13779 0.00000 0.00000 -0.00215 -0.00215 3.13564 D35 0.01003 -0.00001 0.00000 -0.00263 -0.00263 0.00740 D36 -0.46826 -0.00002 0.00000 -0.00137 -0.00136 -0.46963 D37 2.80975 -0.00007 0.00000 -0.00175 -0.00175 2.80800 D38 3.04733 0.00004 0.00000 -0.00005 -0.00005 3.04728 D39 0.04216 -0.00001 0.00000 -0.00043 -0.00043 0.04172 D40 -1.85597 -0.00018 0.00000 0.00067 0.00067 -1.85530 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.030581 0.001800 NO RMS Displacement 0.009301 0.001200 NO Predicted change in Energy=-2.453753D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070691 -1.650039 -1.127398 2 6 0 -0.707568 -1.542957 0.017531 3 6 0 -1.558579 -0.338349 0.218676 4 6 0 -1.034337 0.918023 -0.381968 5 6 0 0.205662 0.768355 -1.171926 6 6 0 0.535847 -0.459778 -1.728056 7 1 0 0.437538 -2.612834 -1.468898 8 1 0 -0.919820 -2.413711 0.640597 9 6 0 -2.719106 -0.424927 0.882694 10 6 0 -1.631189 2.110276 -0.234922 11 1 0 0.635620 1.684460 -1.581460 12 1 0 1.253800 -0.519737 -2.548627 13 16 0 1.425116 0.370019 0.742802 14 8 0 2.779815 0.437914 0.290961 15 8 0 0.662130 -0.808178 1.184351 16 1 0 -2.539347 2.259400 0.328904 17 1 0 -1.258324 3.020374 -0.679389 18 1 0 -3.385261 0.413388 1.032367 19 1 0 -3.087262 -1.341378 1.321759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388530 0.000000 3 C 2.487361 1.488543 0.000000 4 C 2.893388 2.514518 1.487976 0.000000 5 C 2.422566 2.755169 2.504219 1.477847 0.000000 6 C 1.412048 2.401339 2.862015 2.485109 1.388025 7 H 1.085437 2.159947 3.464919 3.976780 3.402116 8 H 2.165667 1.091547 2.212048 3.487005 3.831121 9 C 3.650251 2.458614 1.339865 2.498266 3.768242 10 C 4.222899 3.776628 2.491343 1.341388 2.460233 11 H 3.412360 3.844105 3.485219 2.194302 1.091710 12 H 2.167307 3.388083 3.949726 3.463687 2.157100 13 S 3.068020 2.955307 3.111098 2.759407 2.304761 14 O 3.702789 4.020007 4.407887 3.902703 2.979176 15 O 2.530359 1.943565 2.466742 2.882902 2.871560 16 H 4.921059 4.232055 2.778913 2.137683 3.465657 17 H 4.876448 4.648981 3.489656 2.135067 2.730831 18 H 4.567923 3.468028 2.136345 2.789596 4.228432 19 H 4.008280 2.721138 2.135353 3.496009 4.638188 6 7 8 9 10 6 C 0.000000 7 H 2.170823 0.000000 8 H 3.398138 2.516355 0.000000 9 C 4.172763 4.503478 2.692824 0.000000 10 C 3.678406 5.301895 4.662514 2.976556 0.000000 11 H 2.151558 4.303329 4.914462 4.666449 2.670749 12 H 1.091965 2.492619 4.299175 5.250422 4.537990 13 S 2.753998 3.842439 3.641198 4.222095 3.650403 14 O 3.149234 4.229708 4.684155 5.597568 4.746609 15 O 2.935890 3.216668 2.318614 3.416231 3.973792 16 H 4.591496 5.986033 4.955602 2.746745 1.079300 17 H 4.053420 5.935680 5.602341 4.055131 1.079285 18 H 4.874161 5.479793 3.771522 1.081174 2.749949 19 H 4.817210 4.672107 2.512307 1.080832 4.056762 11 12 13 14 15 11 H 0.000000 12 H 2.485165 0.000000 13 S 2.784466 3.413872 0.000000 14 O 3.107637 3.362898 1.429678 0.000000 15 O 3.723393 3.790567 1.471482 2.614475 0.000000 16 H 3.749728 5.512871 4.411127 5.622520 4.515670 17 H 2.487051 4.726225 4.030864 4.890526 4.671133 18 H 4.961370 5.934233 4.819280 6.209545 4.230449 19 H 5.607515 5.873653 4.860620 6.216995 3.789608 16 17 18 19 16 H 0.000000 17 H 1.799098 0.000000 18 H 2.148997 3.774963 0.000000 19 H 3.775125 5.135610 1.803262 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 -0.122208 -1.597756 1.187193 2 6 0 0.679265 -1.554118 0.054165 3 6 0 1.559827 -0.376883 -0.179260 4 6 0 1.051973 0.913806 0.359516 5 6 0 -0.205402 0.822722 1.130711 6 6 0 -0.572437 -0.374346 1.729817 7 1 0 -0.516149 -2.537815 1.560385 8 1 0 0.884050 -2.453983 -0.528743 9 6 0 2.730298 -0.514957 -0.816577 10 6 0 1.677210 2.086246 0.175710 11 1 0 -0.622865 1.763682 1.494237 12 1 0 -1.306596 -0.385496 2.538070 13 16 0 -1.397554 0.371721 -0.789522 14 8 0 -2.758593 0.486486 -0.367172 15 8 0 -0.652300 -0.839344 -1.167914 16 1 0 2.598680 2.193027 -0.375996 17 1 0 1.316040 3.021444 0.575484 18 1 0 3.417168 0.302363 -0.987270 19 1 0 3.086524 -1.456179 -1.210788 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587882 0.9423428 0.8591655 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7711684514 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\endo ts extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004469 -0.000491 0.001573 Ang= 0.55 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) = 0.644064631626E-02 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 1.0002 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 0.000002481 0.000004625 -0.000029528 2 6 -0.000007940 0.000001109 0.000039514 3 6 0.000023244 0.000001969 0.000002346 4 6 0.000001110 -0.000006319 0.000010842 5 6 -0.000030703 0.000034108 0.000018027 6 6 0.000008328 -0.000048287 -0.000014300 7 1 0.000003670 -0.000000363 -0.000003390 8 1 -0.000006172 0.000002350 0.000001554 9 6 -0.000007814 -0.000006344 -0.000006346 10 6 -0.000000998 0.000004157 -0.000005463 11 1 0.000003513 0.000005220 0.000001075 12 1 0.000003994 -0.000001211 0.000000676 13 16 0.000012541 0.000049436 -0.000017603 14 8 0.000031874 -0.000000582 0.000008615 15 8 -0.000034817 -0.000042151 -0.000007598 16 1 -0.000000025 0.000001905 0.000000801 17 1 0.000000139 0.000000402 0.000000374 18 1 -0.000002696 -0.000000416 -0.000001360 19 1 0.000000271 0.000000391 0.000001765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049436 RMS 0.000016572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072839 RMS 0.000013714 Search for a saddle point. Step number 14 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 7 8 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03972 0.00185 0.00748 0.01061 0.01183 Eigenvalues --- 0.01722 0.01874 0.01955 0.01991 0.02087 Eigenvalues --- 0.02529 0.02942 0.04025 0.04421 0.04519 Eigenvalues --- 0.05580 0.07086 0.07953 0.08530 0.08578 Eigenvalues --- 0.08878 0.10156 0.10515 0.10702 0.10810 Eigenvalues --- 0.10945 0.13771 0.14336 0.14915 0.15634 Eigenvalues --- 0.17981 0.21146 0.26011 0.26358 0.26853 Eigenvalues --- 0.26928 0.27268 0.27944 0.27961 0.28085 Eigenvalues --- 0.31407 0.37205 0.37848 0.39335 0.46008 Eigenvalues --- 0.49702 0.57791 0.61230 0.73641 0.75560 Eigenvalues --- 0.77150 Eigenvectors required to have negative eigenvalues: R6 D36 D37 D28 D11 1 0.75592 0.22515 0.20187 -0.19760 0.17705 D4 R19 D1 D30 D12 1 -0.16679 -0.16587 -0.16497 -0.14896 0.12941 RFO step: Lambda0=1.305677188D-08 Lambda=-7.67536249D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064688 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62394 0.00002 0.00000 -0.00002 -0.00002 2.62392 R2 2.66838 -0.00001 0.00000 0.00005 0.00005 2.66844 R3 2.05118 0.00000 0.00000 0.00001 0.00001 2.05119 R4 2.81294 -0.00001 0.00000 -0.00003 -0.00003 2.81291 R5 2.06273 0.00000 0.00000 -0.00002 -0.00002 2.06271 R6 3.67281 0.00000 0.00000 0.00044 0.00044 3.67325 R7 2.81187 -0.00001 0.00000 -0.00002 -0.00002 2.81185 R8 2.53198 0.00001 0.00000 0.00001 0.00001 2.53199 R9 2.79273 -0.00001 0.00000 -0.00003 -0.00003 2.79270 R10 2.53486 0.00001 0.00000 0.00001 0.00001 2.53487 R11 2.62299 0.00005 0.00000 0.00000 0.00000 2.62298 R12 2.06303 0.00001 0.00000 0.00001 0.00001 2.06304 R13 2.06351 0.00000 0.00000 0.00000 0.00000 2.06352 R14 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R15 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.70170 0.00003 0.00000 0.00001 0.00001 2.70171 R19 2.78070 0.00006 0.00000 0.00001 0.00001 2.78071 A1 2.06052 -0.00001 0.00000 0.00001 0.00001 2.06054 A2 2.11444 0.00001 0.00000 0.00004 0.00004 2.11448 A3 2.09731 0.00000 0.00000 -0.00007 -0.00007 2.09724 A4 2.08779 0.00000 0.00000 -0.00008 -0.00008 2.08771 A5 2.11547 0.00001 0.00000 0.00009 0.00009 2.11556 A6 1.70034 0.00000 0.00000 -0.00009 -0.00009 1.70025 A7 2.04571 -0.00001 0.00000 -0.00001 -0.00001 2.04570 A8 1.58663 0.00000 0.00000 0.00000 0.00000 1.58663 A9 1.66688 0.00000 0.00000 0.00008 0.00008 1.66696 A10 2.01233 0.00001 0.00000 0.00005 0.00005 2.01237 A11 2.10582 -0.00001 0.00000 -0.00005 -0.00005 2.10577 A12 2.16491 0.00000 0.00000 0.00000 0.00000 2.16490 A13 2.01073 -0.00001 0.00000 0.00000 0.00000 2.01073 A14 2.15251 0.00001 0.00000 0.00002 0.00002 2.15254 A15 2.11993 0.00000 0.00000 -0.00003 -0.00003 2.11990 A16 2.09829 0.00000 0.00000 0.00010 0.00010 2.09839 A17 2.03308 0.00000 0.00000 0.00002 0.00002 2.03310 A18 2.09266 0.00000 0.00000 0.00003 0.00003 2.09269 A19 2.09097 0.00000 0.00000 0.00004 0.00004 2.09101 A20 2.08284 0.00000 0.00000 -0.00004 -0.00004 2.08281 A21 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A22 2.15577 0.00000 0.00000 0.00001 0.00001 2.15578 A23 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A24 1.97288 0.00000 0.00000 -0.00001 -0.00001 1.97287 A25 2.15852 0.00000 0.00000 0.00001 0.00001 2.15853 A26 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A27 1.97069 0.00000 0.00000 -0.00001 -0.00001 1.97067 A28 2.24488 -0.00001 0.00000 -0.00001 -0.00001 2.24487 A29 2.08056 0.00007 0.00000 0.00028 0.00028 2.08084 D1 0.51182 0.00000 0.00000 0.00001 0.00001 0.51183 D2 -2.91558 0.00000 0.00000 0.00001 0.00001 -2.91556 D3 -1.15155 0.00000 0.00000 0.00008 0.00008 -1.15147 D4 -2.78774 0.00000 0.00000 -0.00007 -0.00007 -2.78781 D5 0.06804 -0.00001 0.00000 -0.00007 -0.00007 0.06798 D6 1.83208 -0.00001 0.00000 0.00000 0.00000 1.83207 D7 -0.00398 0.00000 0.00000 -0.00002 -0.00002 -0.00400 D8 3.00303 0.00000 0.00000 0.00000 0.00000 3.00303 D9 -2.98921 0.00000 0.00000 0.00005 0.00005 -2.98916 D10 0.01780 0.00000 0.00000 0.00007 0.00007 0.01787 D11 -0.53427 -0.00001 0.00000 -0.00044 -0.00044 -0.53471 D12 2.59051 -0.00001 0.00000 -0.00083 -0.00083 2.58968 D13 2.88190 0.00000 0.00000 -0.00046 -0.00046 2.88145 D14 -0.27650 0.00000 0.00000 -0.00085 -0.00085 -0.27735 D15 1.19482 0.00000 0.00000 -0.00055 -0.00055 1.19427 D16 -1.96359 0.00000 0.00000 -0.00094 -0.00094 -1.96453 D17 0.89807 -0.00001 0.00000 -0.00020 -0.00020 0.89786 D18 -1.19699 -0.00001 0.00000 -0.00011 -0.00011 -1.19710 D19 3.03632 -0.00001 0.00000 -0.00011 -0.00011 3.03621 D20 0.07238 0.00000 0.00000 0.00080 0.00080 0.07318 D21 -3.07421 0.00000 0.00000 0.00078 0.00078 -3.07344 D22 -3.05176 0.00000 0.00000 0.00120 0.00120 -3.05055 D23 0.08483 0.00000 0.00000 0.00118 0.00118 0.08601 D24 -3.11175 0.00000 0.00000 0.00034 0.00034 -3.11141 D25 0.02671 0.00000 0.00000 0.00035 0.00035 0.02706 D26 0.01150 0.00000 0.00000 -0.00009 -0.00009 0.01141 D27 -3.13323 0.00000 0.00000 -0.00007 -0.00007 -3.13330 D28 0.41346 0.00000 0.00000 -0.00081 -0.00081 0.41265 D29 -3.09108 0.00000 0.00000 -0.00038 -0.00038 -3.09146 D30 -2.72323 0.00000 0.00000 -0.00079 -0.00079 -2.72402 D31 0.05541 0.00000 0.00000 -0.00035 -0.00035 0.05506 D32 -0.00064 0.00000 0.00000 0.00010 0.00010 -0.00054 D33 -3.12889 0.00000 0.00000 0.00005 0.00005 -3.12884 D34 3.13564 0.00000 0.00000 0.00008 0.00008 3.13572 D35 0.00740 0.00000 0.00000 0.00003 0.00003 0.00742 D36 -0.46963 0.00000 0.00000 0.00042 0.00042 -0.46921 D37 2.80800 0.00000 0.00000 0.00040 0.00040 2.80840 D38 3.04728 0.00000 0.00000 -0.00004 -0.00004 3.04724 D39 0.04172 0.00000 0.00000 -0.00005 -0.00005 0.04167 D40 -1.85530 -0.00004 0.00000 -0.00036 -0.00036 -1.85566 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002149 0.001800 NO RMS Displacement 0.000647 0.001200 YES Predicted change in Energy=-3.184848D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070618 -1.650198 -1.127158 2 6 0 -0.707512 -1.542965 0.017829 3 6 0 -1.558617 -0.338396 0.218694 4 6 0 -1.034318 0.918000 -0.381826 5 6 0 0.205310 0.768248 -1.172324 6 6 0 0.535571 -0.459997 -1.728159 7 1 0 0.437632 -2.612995 -1.468486 8 1 0 -0.919620 -2.413545 0.641174 9 6 0 -2.719531 -0.425146 0.882023 10 6 0 -1.630812 2.110375 -0.234256 11 1 0 0.635137 1.684308 -1.582103 12 1 0 1.253435 -0.520099 -2.548797 13 16 0 1.425557 0.370505 0.742490 14 8 0 2.780408 0.438240 0.291065 15 8 0 0.662468 -0.807534 1.184298 16 1 0 -2.538665 2.259619 0.330029 17 1 0 -1.257912 3.020479 -0.678680 18 1 0 -3.385948 0.413045 1.031230 19 1 0 -3.087770 -1.341626 1.320955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388518 0.000000 3 C 2.487277 1.488527 0.000000 4 C 2.893448 2.514533 1.487967 0.000000 5 C 2.422614 2.755252 2.504202 1.477833 0.000000 6 C 1.412077 2.401364 2.861931 2.485164 1.388023 7 H 1.085441 2.159966 3.464879 3.976857 3.402130 8 H 2.165702 1.091539 2.212024 3.486958 3.831194 9 C 3.649999 2.458571 1.339871 2.498259 3.768186 10 C 4.223037 3.776629 2.491356 1.341395 2.460207 11 H 3.412416 3.844188 3.485220 2.194305 1.091713 12 H 2.167311 3.388088 3.949640 3.463771 2.157100 13 S 3.068335 2.955754 3.111622 2.759496 2.305149 14 O 3.703497 4.020624 4.408575 3.903214 2.980192 15 O 2.530454 1.943798 2.466920 2.882584 2.871541 16 H 4.921222 4.232049 2.778952 2.137695 3.465639 17 H 4.876612 4.648988 3.489663 2.135073 2.730796 18 H 4.567653 3.467993 2.136356 2.789600 4.228351 19 H 4.007978 2.721085 2.135359 3.496003 4.638144 6 7 8 9 10 6 C 0.000000 7 H 2.170812 0.000000 8 H 3.398186 2.516461 0.000000 9 C 4.172524 4.503250 2.692847 0.000000 10 C 3.678556 5.302076 4.662405 2.976618 0.000000 11 H 2.151578 4.303339 4.914532 4.666424 2.670721 12 H 1.091965 2.492553 4.299212 5.250144 4.538213 13 S 2.754253 3.842614 3.641573 4.223066 3.650009 14 O 3.150141 4.230207 4.684598 5.598571 4.746668 15 O 2.935862 3.216753 2.318891 3.416944 3.973112 16 H 4.591664 5.986265 4.955460 2.746884 1.079300 17 H 4.053603 5.935882 5.602238 4.055176 1.079285 18 H 4.873883 5.479531 3.771542 1.081174 2.750070 19 H 4.816946 4.671811 2.512367 1.080832 4.056811 11 12 13 14 15 11 H 0.000000 12 H 2.485196 0.000000 13 S 2.784703 3.413996 0.000000 14 O 3.108638 3.363760 1.429683 0.000000 15 O 3.723305 3.790496 1.471487 2.614477 0.000000 16 H 3.749701 5.513121 4.410661 5.622409 4.514915 17 H 2.486999 4.726509 4.030272 4.890439 4.670356 18 H 4.961325 5.933905 4.820348 6.210670 4.231183 19 H 5.607500 5.873325 4.861700 6.218047 3.790542 16 17 18 19 16 H 0.000000 17 H 1.799092 0.000000 18 H 2.149280 3.775055 0.000000 19 H 3.775237 5.135648 1.803253 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 -0.121401 -1.598884 1.185872 2 6 0 0.679826 -1.554079 0.052731 3 6 0 1.560076 -0.376434 -0.179705 4 6 0 1.051802 0.913751 0.359856 5 6 0 -0.205112 0.821676 1.131659 6 6 0 -0.571778 -0.376032 1.729705 7 1 0 -0.515168 -2.539326 1.558297 8 1 0 0.884711 -2.453322 -0.531085 9 6 0 2.730902 -0.513856 -0.816521 10 6 0 1.676299 2.086623 0.176241 11 1 0 -0.622718 1.762220 1.496102 12 1 0 -1.305774 -0.388102 2.538094 13 16 0 -1.398076 0.372182 -0.788889 14 8 0 -2.759261 0.486051 -0.366748 15 8 0 -0.652358 -0.838245 -1.168424 16 1 0 2.597389 2.194178 -0.375949 17 1 0 1.314831 3.021441 0.576632 18 1 0 3.417743 0.303688 -0.986256 19 1 0 3.087472 -1.454725 -1.211260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588541 0.9422011 0.8589871 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7621333233 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\endo ts extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000367 -0.000071 -0.000138 Ang= -0.05 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) = 0.644061671227E-02 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 1.0002 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 -0.000006502 -0.000006219 0.000010686 2 6 -0.000007410 -0.000000978 -0.000014033 3 6 0.000004721 0.000000044 0.000001665 4 6 0.000004530 -0.000000744 0.000003567 5 6 0.000000751 -0.000002110 -0.000009930 6 6 0.000001378 0.000012227 0.000001161 7 1 0.000000578 0.000000042 0.000000102 8 1 0.000001400 0.000002946 0.000001846 9 6 -0.000000667 -0.000000853 -0.000000820 10 6 -0.000000739 0.000000044 -0.000001411 11 1 -0.000000634 -0.000000155 0.000000320 12 1 0.000001092 -0.000000083 0.000000785 13 16 -0.000009039 -0.000009284 0.000002851 14 8 -0.000005156 0.000000857 -0.000000675 15 8 0.000015699 0.000004235 0.000003723 16 1 -0.000000063 -0.000000025 -0.000000037 17 1 0.000000072 0.000000020 0.000000090 18 1 -0.000000196 -0.000000080 -0.000000319 19 1 0.000000186 0.000000116 0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015699 RMS 0.000004714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019349 RMS 0.000003439 Search for a saddle point. Step number 15 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 7 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04274 0.00209 0.01012 0.01160 0.01316 Eigenvalues --- 0.01723 0.01875 0.01966 0.01990 0.02096 Eigenvalues --- 0.02531 0.02939 0.04000 0.04422 0.04519 Eigenvalues --- 0.05625 0.07202 0.07981 0.08530 0.08579 Eigenvalues --- 0.08957 0.10162 0.10520 0.10703 0.10810 Eigenvalues --- 0.10945 0.13783 0.14369 0.14915 0.15655 Eigenvalues --- 0.18004 0.21321 0.26012 0.26359 0.26853 Eigenvalues --- 0.26928 0.27269 0.27944 0.27965 0.28085 Eigenvalues --- 0.31337 0.37224 0.37865 0.39347 0.46010 Eigenvalues --- 0.49720 0.57823 0.61318 0.73937 0.75571 Eigenvalues --- 0.77184 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D37 R19 1 0.75180 0.22400 -0.21485 0.20039 -0.16965 D30 D1 D4 D11 A28 1 -0.16566 -0.16021 -0.15961 0.15432 0.13331 RFO step: Lambda0=3.031914445D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008933 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62392 -0.00001 0.00000 0.00002 0.00002 2.62393 R2 2.66844 0.00001 0.00000 -0.00001 -0.00001 2.66843 R3 2.05119 0.00000 0.00000 0.00000 0.00000 2.05118 R4 2.81291 0.00000 0.00000 0.00001 0.00001 2.81291 R5 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R6 3.67325 0.00000 0.00000 -0.00024 -0.00024 3.67301 R7 2.81185 0.00000 0.00000 0.00000 0.00000 2.81185 R8 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R9 2.79270 0.00000 0.00000 0.00000 0.00000 2.79270 R10 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R11 2.62298 -0.00001 0.00000 0.00001 0.00001 2.62300 R12 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R13 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R14 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R15 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.70171 0.00000 0.00000 0.00000 0.00000 2.70171 R19 2.78071 -0.00001 0.00000 0.00002 0.00002 2.78073 A1 2.06054 0.00000 0.00000 -0.00002 -0.00002 2.06052 A2 2.11448 0.00000 0.00000 0.00000 0.00000 2.11449 A3 2.09724 0.00000 0.00000 0.00001 0.00001 2.09725 A4 2.08771 0.00000 0.00000 -0.00002 -0.00002 2.08769 A5 2.11556 0.00000 0.00000 0.00002 0.00002 2.11557 A6 1.70025 0.00000 0.00000 0.00001 0.00001 1.70026 A7 2.04570 0.00000 0.00000 -0.00001 -0.00001 2.04569 A8 1.58663 0.00000 0.00000 0.00012 0.00012 1.58675 A9 1.66696 0.00000 0.00000 -0.00008 -0.00008 1.66688 A10 2.01237 0.00000 0.00000 0.00000 0.00000 2.01237 A11 2.10577 0.00000 0.00000 -0.00001 -0.00001 2.10577 A12 2.16490 0.00000 0.00000 0.00000 0.00000 2.16491 A13 2.01073 0.00000 0.00000 -0.00001 -0.00001 2.01072 A14 2.15254 0.00000 0.00000 0.00000 0.00000 2.15254 A15 2.11990 0.00000 0.00000 0.00001 0.00001 2.11991 A16 2.09839 0.00000 0.00000 -0.00001 -0.00001 2.09838 A17 2.03310 0.00000 0.00000 0.00000 0.00000 2.03309 A18 2.09269 0.00000 0.00000 0.00000 0.00000 2.09268 A19 2.09101 0.00000 0.00000 0.00001 0.00001 2.09102 A20 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A21 2.10142 0.00000 0.00000 -0.00001 -0.00001 2.10141 A22 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A23 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A26 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A27 1.97067 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24487 0.00000 0.00000 0.00000 0.00000 2.24486 A29 2.08084 -0.00002 0.00000 -0.00009 -0.00009 2.08075 D1 0.51183 0.00000 0.00000 0.00009 0.00009 0.51192 D2 -2.91556 0.00000 0.00000 0.00003 0.00003 -2.91553 D3 -1.15147 0.00000 0.00000 -0.00005 -0.00005 -1.15152 D4 -2.78781 0.00000 0.00000 0.00008 0.00008 -2.78774 D5 0.06798 0.00000 0.00000 0.00002 0.00002 0.06800 D6 1.83207 0.00000 0.00000 -0.00006 -0.00006 1.83201 D7 -0.00400 0.00000 0.00000 -0.00006 -0.00006 -0.00406 D8 3.00303 0.00000 0.00000 -0.00007 -0.00007 3.00296 D9 -2.98916 0.00000 0.00000 -0.00005 -0.00005 -2.98921 D10 0.01787 0.00000 0.00000 -0.00006 -0.00006 0.01781 D11 -0.53471 0.00000 0.00000 -0.00006 -0.00006 -0.53477 D12 2.58968 0.00000 0.00000 -0.00014 -0.00014 2.58955 D13 2.88145 0.00000 0.00000 -0.00001 -0.00001 2.88143 D14 -0.27735 0.00000 0.00000 -0.00009 -0.00009 -0.27744 D15 1.19427 0.00000 0.00000 0.00001 0.00001 1.19428 D16 -1.96453 0.00000 0.00000 -0.00006 -0.00006 -1.96459 D17 0.89786 0.00001 0.00000 0.00028 0.00028 0.89814 D18 -1.19710 0.00001 0.00000 0.00028 0.00028 -1.19682 D19 3.03621 0.00001 0.00000 0.00028 0.00028 3.03649 D20 0.07318 0.00000 0.00000 0.00000 0.00000 0.07319 D21 -3.07344 0.00000 0.00000 -0.00003 -0.00003 -3.07347 D22 -3.05055 0.00000 0.00000 0.00008 0.00008 -3.05047 D23 0.08601 0.00000 0.00000 0.00005 0.00005 0.08606 D24 -3.11141 0.00000 0.00000 0.00006 0.00006 -3.11135 D25 0.02706 0.00000 0.00000 0.00007 0.00007 0.02713 D26 0.01141 0.00000 0.00000 -0.00002 -0.00002 0.01139 D27 -3.13330 0.00000 0.00000 -0.00001 -0.00001 -3.13331 D28 0.41265 0.00000 0.00000 0.00002 0.00002 0.41267 D29 -3.09146 0.00000 0.00000 -0.00001 -0.00001 -3.09146 D30 -2.72402 0.00000 0.00000 0.00006 0.00006 -2.72396 D31 0.05506 0.00000 0.00000 0.00003 0.00003 0.05509 D32 -0.00054 0.00000 0.00000 0.00004 0.00004 -0.00050 D33 -3.12884 0.00000 0.00000 0.00003 0.00003 -3.12881 D34 3.13572 0.00000 0.00000 0.00000 0.00000 3.13572 D35 0.00742 0.00000 0.00000 -0.00001 -0.00001 0.00741 D36 -0.46921 0.00000 0.00000 0.00000 0.00000 -0.46921 D37 2.80840 0.00000 0.00000 0.00001 0.00001 2.80841 D38 3.04724 0.00000 0.00000 0.00003 0.00003 3.04727 D39 0.04167 0.00000 0.00000 0.00004 0.00004 0.04171 D40 -1.85566 0.00000 0.00000 -0.00020 -0.00020 -1.85587 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000417 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-2.271995D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4885 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0915 -DE/DX = 0.0 ! ! R6 R(2,15) 1.9438 -DE/DX = 0.0 ! ! R7 R(3,4) 1.488 -DE/DX = 0.0 ! ! R8 R(3,9) 1.3399 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4778 -DE/DX = 0.0 ! ! R10 R(4,10) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.388 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0917 -DE/DX = 0.0 ! ! R13 R(6,12) 1.092 -DE/DX = 0.0 ! ! R14 R(9,18) 1.0812 -DE/DX = 0.0 ! ! R15 R(9,19) 1.0808 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0793 -DE/DX = 0.0 ! ! R17 R(10,17) 1.0793 -DE/DX = 0.0 ! ! R18 R(13,14) 1.4297 -DE/DX = 0.0 ! ! R19 R(13,15) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0601 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.151 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1631 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6167 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.2124 -DE/DX = 0.0 ! ! A6 A(1,2,15) 97.4174 -DE/DX = 0.0 ! ! A7 A(3,2,8) 117.2101 -DE/DX = 0.0 ! ! A8 A(3,2,15) 90.9073 -DE/DX = 0.0 ! ! A9 A(8,2,15) 95.5099 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.3004 -DE/DX = 0.0 ! ! A11 A(2,3,9) 120.6519 -DE/DX = 0.0 ! ! A12 A(4,3,9) 124.0398 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2064 -DE/DX = 0.0 ! ! A14 A(3,4,10) 123.3314 -DE/DX = 0.0 ! ! A15 A(5,4,10) 121.4616 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.2288 -DE/DX = 0.0 ! ! A17 A(4,5,11) 116.4878 -DE/DX = 0.0 ! ! A18 A(6,5,11) 119.9022 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.806 -DE/DX = 0.0 ! ! A20 A(1,6,12) 119.3361 -DE/DX = 0.0 ! ! A21 A(5,6,12) 120.4026 -DE/DX = 0.0 ! ! A22 A(3,9,18) 123.517 -DE/DX = 0.0 ! ! A23 A(3,9,19) 123.4456 -DE/DX = 0.0 ! ! A24 A(18,9,19) 113.0372 -DE/DX = 0.0 ! ! A25 A(4,10,16) 123.6748 -DE/DX = 0.0 ! ! A26 A(4,10,17) 123.41 -DE/DX = 0.0 ! ! A27 A(16,10,17) 112.9114 -DE/DX = 0.0 ! ! A28 A(14,13,15) 128.6215 -DE/DX = 0.0 ! ! A29 A(2,15,13) 119.2233 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 29.3259 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -167.0495 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -65.9743 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -159.7299 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 3.8947 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) 104.9699 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.2294 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 172.0607 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -171.2664 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 1.0236 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -30.6365 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 148.3779 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) 165.0948 -DE/DX = 0.0 ! ! D14 D(8,2,3,9) -15.8909 -DE/DX = 0.0 ! ! D15 D(15,2,3,4) 68.4265 -DE/DX = 0.0 ! ! D16 D(15,2,3,9) -112.5592 -DE/DX = 0.0 ! ! D17 D(1,2,15,13) 51.4437 -DE/DX = 0.0 ! ! D18 D(3,2,15,13) -68.5887 -DE/DX = 0.0 ! ! D19 D(8,2,15,13) 173.9621 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 4.1929 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) -176.095 -DE/DX = 0.0 ! ! D22 D(9,3,4,5) -174.7838 -DE/DX = 0.0 ! ! D23 D(9,3,4,10) 4.9282 -DE/DX = 0.0 ! ! D24 D(2,3,9,18) -178.2706 -DE/DX = 0.0 ! ! D25 D(2,3,9,19) 1.5503 -DE/DX = 0.0 ! ! D26 D(4,3,9,18) 0.654 -DE/DX = 0.0 ! ! D27 D(4,3,9,19) -179.5251 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 23.643 -DE/DX = 0.0 ! ! D29 D(3,4,5,11) -177.1274 -DE/DX = 0.0 ! ! D30 D(10,4,5,6) -156.0749 -DE/DX = 0.0 ! ! D31 D(10,4,5,11) 3.1546 -DE/DX = 0.0 ! ! D32 D(3,4,10,16) -0.031 -DE/DX = 0.0 ! ! D33 D(3,4,10,17) -179.2692 -DE/DX = 0.0 ! ! D34 D(5,4,10,16) 179.6636 -DE/DX = 0.0 ! ! D35 D(5,4,10,17) 0.4254 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) -26.8837 -DE/DX = 0.0 ! ! D37 D(4,5,6,12) 160.9096 -DE/DX = 0.0 ! ! D38 D(11,5,6,1) 174.5941 -DE/DX = 0.0 ! ! D39 D(11,5,6,12) 2.3874 -DE/DX = 0.0 ! ! D40 D(14,13,15,2) -106.3216 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070618 -1.650198 -1.127158 2 6 0 -0.707512 -1.542965 0.017829 3 6 0 -1.558617 -0.338396 0.218694 4 6 0 -1.034318 0.918000 -0.381826 5 6 0 0.205310 0.768248 -1.172324 6 6 0 0.535571 -0.459997 -1.728159 7 1 0 0.437632 -2.612995 -1.468486 8 1 0 -0.919620 -2.413545 0.641174 9 6 0 -2.719531 -0.425146 0.882023 10 6 0 -1.630812 2.110375 -0.234256 11 1 0 0.635137 1.684308 -1.582103 12 1 0 1.253435 -0.520099 -2.548797 13 16 0 1.425557 0.370505 0.742490 14 8 0 2.780408 0.438240 0.291065 15 8 0 0.662468 -0.807534 1.184298 16 1 0 -2.538665 2.259619 0.330029 17 1 0 -1.257912 3.020479 -0.678680 18 1 0 -3.385948 0.413045 1.031230 19 1 0 -3.087770 -1.341626 1.320955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388518 0.000000 3 C 2.487277 1.488527 0.000000 4 C 2.893448 2.514533 1.487967 0.000000 5 C 2.422614 2.755252 2.504202 1.477833 0.000000 6 C 1.412077 2.401364 2.861931 2.485164 1.388023 7 H 1.085441 2.159966 3.464879 3.976857 3.402130 8 H 2.165702 1.091539 2.212024 3.486958 3.831194 9 C 3.649999 2.458571 1.339871 2.498259 3.768186 10 C 4.223037 3.776629 2.491356 1.341395 2.460207 11 H 3.412416 3.844188 3.485220 2.194305 1.091713 12 H 2.167311 3.388088 3.949640 3.463771 2.157100 13 S 3.068335 2.955754 3.111622 2.759496 2.305149 14 O 3.703497 4.020624 4.408575 3.903214 2.980192 15 O 2.530454 1.943798 2.466920 2.882584 2.871541 16 H 4.921222 4.232049 2.778952 2.137695 3.465639 17 H 4.876612 4.648988 3.489663 2.135073 2.730796 18 H 4.567653 3.467993 2.136356 2.789600 4.228351 19 H 4.007978 2.721085 2.135359 3.496003 4.638144 6 7 8 9 10 6 C 0.000000 7 H 2.170812 0.000000 8 H 3.398186 2.516461 0.000000 9 C 4.172524 4.503250 2.692847 0.000000 10 C 3.678556 5.302076 4.662405 2.976618 0.000000 11 H 2.151578 4.303339 4.914532 4.666424 2.670721 12 H 1.091965 2.492553 4.299212 5.250144 4.538213 13 S 2.754253 3.842614 3.641573 4.223066 3.650009 14 O 3.150141 4.230207 4.684598 5.598571 4.746668 15 O 2.935862 3.216753 2.318891 3.416944 3.973112 16 H 4.591664 5.986265 4.955460 2.746884 1.079300 17 H 4.053603 5.935882 5.602238 4.055176 1.079285 18 H 4.873883 5.479531 3.771542 1.081174 2.750070 19 H 4.816946 4.671811 2.512367 1.080832 4.056811 11 12 13 14 15 11 H 0.000000 12 H 2.485196 0.000000 13 S 2.784703 3.413996 0.000000 14 O 3.108638 3.363760 1.429683 0.000000 15 O 3.723305 3.790496 1.471487 2.614477 0.000000 16 H 3.749701 5.513121 4.410661 5.622409 4.514915 17 H 2.486999 4.726509 4.030272 4.890439 4.670356 18 H 4.961325 5.933905 4.820348 6.210670 4.231183 19 H 5.607500 5.873325 4.861700 6.218047 3.790542 16 17 18 19 16 H 0.000000 17 H 1.799092 0.000000 18 H 2.149280 3.775055 0.000000 19 H 3.775237 5.135648 1.803253 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 -0.121401 -1.598884 1.185872 2 6 0 0.679826 -1.554079 0.052731 3 6 0 1.560076 -0.376434 -0.179705 4 6 0 1.051802 0.913751 0.359856 5 6 0 -0.205112 0.821676 1.131659 6 6 0 -0.571778 -0.376032 1.729705 7 1 0 -0.515168 -2.539326 1.558297 8 1 0 0.884711 -2.453322 -0.531085 9 6 0 2.730902 -0.513856 -0.816521 10 6 0 1.676299 2.086623 0.176241 11 1 0 -0.622718 1.762220 1.496102 12 1 0 -1.305774 -0.388102 2.538094 13 16 0 -1.398076 0.372182 -0.788889 14 8 0 -2.759261 0.486051 -0.366748 15 8 0 -0.652358 -0.838245 -1.168424 16 1 0 2.597389 2.194178 -0.375949 17 1 0 1.314831 3.021441 0.576632 18 1 0 3.417743 0.303688 -0.986256 19 1 0 3.087472 -1.454725 -1.211260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588541 0.9422011 0.8589871 ********************************************************************** 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 -- -1.17073 -1.10936 -1.07009 -1.01843 -0.99498 Alpha occ. eigenvalues -- -0.90239 -0.85085 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58615 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52118 -0.51493 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45718 -0.44428 -0.43759 -0.42663 Alpha occ. eigenvalues -- -0.40588 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01498 0.02436 0.04754 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13079 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20905 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26996 0.28010 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.353746 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877166 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.008063 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.900558 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.349664 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.996860 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 0.827421 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854867 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.327597 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.400782 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.828597 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853440 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 4.810144 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.628678 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.624163 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838103 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.838675 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839670 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 0.841808 Mulliken charges: 1 1 C -0.353746 2 C 0.122834 3 C -0.008063 4 C 0.099442 5 C -0.349664 6 C 0.003140 7 H 0.172579 8 H 0.145133 9 C -0.327597 10 C -0.400782 11 H 0.171403 12 H 0.146560 13 S 1.189856 14 O -0.628678 15 O -0.624163 16 H 0.161897 17 H 0.161325 18 H 0.160330 19 H 0.158192 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.181167 2 C 0.267968 3 C -0.008063 4 C 0.099442 5 C -0.178260 6 C 0.149700 9 C -0.009075 10 C -0.077560 13 S 1.189856 14 O -0.628678 15 O -0.624163 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4723 Y= 0.3398 Z= 0.0816 Tot= 2.4969 N-N= 3.477621333233D+02 E-N=-6.237521120802D+02 KE=-3.449007817242D+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,0.0706178768,-1.6501975028,-1. 1271582103|C,-0.7075120712,-1.5429651412,0.0178291285|C,-1.5586167476, -0.3383962765,0.2186943025|C,-1.0343179043,0.9179997941,-0.3818255479| C,0.2053096586,0.7682477305,-1.1723241686|C,0.5355710142,-0.4599966078 ,-1.7281589163|H,0.4376320023,-2.612994946,-1.4684860358|H,-0.91961961 67,-2.4135452286,0.6411735031|C,-2.7195314312,-0.4251459358,0.88202348 36|C,-1.6308119887,2.110374913,-0.234255596|H,0.6351370299,1.684307753 5,-1.5821033182|H,1.2534347767,-0.5200985969,-2.548797409|S,1.42555653 02,0.3705050913,0.7424895826|O,2.7804077183,0.4382401238,0.2910652415| O,0.6624676578,-0.8075341355,1.1842976913|H,-2.5386654364,2.2596191436 ,0.3300294195|H,-1.2579123826,3.020478784,-0.6786802838|H,-3.385947910 5,0.4130451843,1.0312296692|H,-3.0877697756,-1.3416261469,1.3209554641 ||Version=EM64W-G09RevD.01|State=1-A|HF=0.0064406|RMSD=6.342e-009|RMSF =4.714e-006|Dipole=-0.9701376,0.1530907,-0.0195524|PG=C01 [X(C8H8O2S1) ]||@ There ain't no surer way to find out whether you like people or hate them than to travel with them. -- Mark Twain Job cpu time: 0 days 0 hours 1 minutes 12.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 17 13:41:16 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\endo ts extension.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0706178768,-1.6501975028,-1.1271582103 C,0,-0.7075120712,-1.5429651412,0.0178291285 C,0,-1.5586167476,-0.3383962765,0.2186943025 C,0,-1.0343179043,0.9179997941,-0.3818255479 C,0,0.2053096586,0.7682477305,-1.1723241686 C,0,0.5355710142,-0.4599966078,-1.7281589163 H,0,0.4376320023,-2.612994946,-1.4684860358 H,0,-0.9196196167,-2.4135452286,0.6411735031 C,0,-2.7195314312,-0.4251459358,0.8820234836 C,0,-1.6308119887,2.110374913,-0.234255596 H,0,0.6351370299,1.6843077535,-1.5821033182 H,0,1.2534347767,-0.5200985969,-2.548797409 S,0,1.4255565302,0.3705050913,0.7424895826 O,0,2.7804077183,0.4382401238,0.2910652415 O,0,0.6624676578,-0.8075341355,1.1842976913 H,0,-2.5386654364,2.2596191436,0.3300294195 H,0,-1.2579123826,3.020478784,-0.6786802838 H,0,-3.3859479105,0.4130451843,1.0312296692 H,0,-3.0877697756,-1.3416261469,1.3209554641 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4121 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4885 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0915 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.9438 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.488 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.3399 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4778 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.3414 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.388 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0917 calculate D2E/DX2 analytically ! ! R13 R(6,12) 1.092 calculate D2E/DX2 analytically ! ! R14 R(9,18) 1.0812 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.0808 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0793 calculate D2E/DX2 analytically ! ! R17 R(10,17) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.4297 calculate D2E/DX2 analytically ! ! R19 R(13,15) 1.4715 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0601 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.151 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1631 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.6167 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.2124 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 97.4174 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 117.2101 calculate D2E/DX2 analytically ! ! A8 A(3,2,15) 90.9073 calculate D2E/DX2 analytically ! ! A9 A(8,2,15) 95.5099 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.3004 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 120.6519 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 124.0398 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.2064 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 123.3314 calculate D2E/DX2 analytically ! ! A15 A(5,4,10) 121.4616 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.2288 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 116.4878 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 119.9022 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.806 calculate D2E/DX2 analytically ! ! A20 A(1,6,12) 119.3361 calculate D2E/DX2 analytically ! ! A21 A(5,6,12) 120.4026 calculate D2E/DX2 analytically ! ! A22 A(3,9,18) 123.517 calculate D2E/DX2 analytically ! ! A23 A(3,9,19) 123.4456 calculate D2E/DX2 analytically ! ! A24 A(18,9,19) 113.0372 calculate D2E/DX2 analytically ! ! A25 A(4,10,16) 123.6748 calculate D2E/DX2 analytically ! ! A26 A(4,10,17) 123.41 calculate D2E/DX2 analytically ! ! A27 A(16,10,17) 112.9114 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 128.6215 calculate D2E/DX2 analytically ! ! A29 A(2,15,13) 119.2233 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 29.3259 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -167.0495 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -65.9743 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -159.7299 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 3.8947 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,15) 104.9699 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.2294 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 172.0607 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -171.2664 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 1.0236 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -30.6365 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 148.3779 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) 165.0948 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,9) -15.8909 calculate D2E/DX2 analytically ! ! D15 D(15,2,3,4) 68.4265 calculate D2E/DX2 analytically ! ! D16 D(15,2,3,9) -112.5592 calculate D2E/DX2 analytically ! ! D17 D(1,2,15,13) 51.4437 calculate D2E/DX2 analytically ! ! D18 D(3,2,15,13) -68.5887 calculate D2E/DX2 analytically ! ! D19 D(8,2,15,13) 173.9621 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 4.1929 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) -176.095 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,5) -174.7838 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,10) 4.9282 calculate D2E/DX2 analytically ! ! D24 D(2,3,9,18) -178.2706 calculate D2E/DX2 analytically ! ! D25 D(2,3,9,19) 1.5503 calculate D2E/DX2 analytically ! ! D26 D(4,3,9,18) 0.654 calculate D2E/DX2 analytically ! ! D27 D(4,3,9,19) -179.5251 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 23.643 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,11) -177.1274 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,6) -156.0749 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,11) 3.1546 calculate D2E/DX2 analytically ! ! D32 D(3,4,10,16) -0.031 calculate D2E/DX2 analytically ! ! D33 D(3,4,10,17) -179.2692 calculate D2E/DX2 analytically ! ! D34 D(5,4,10,16) 179.6636 calculate D2E/DX2 analytically ! ! D35 D(5,4,10,17) 0.4254 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) -26.8837 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,12) 160.9096 calculate D2E/DX2 analytically ! ! D38 D(11,5,6,1) 174.5941 calculate D2E/DX2 analytically ! ! D39 D(11,5,6,12) 2.3874 calculate D2E/DX2 analytically ! ! D40 D(14,13,15,2) -106.3216 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 0.070618 -1.650198 -1.127158 2 6 0 -0.707512 -1.542965 0.017829 3 6 0 -1.558617 -0.338396 0.218694 4 6 0 -1.034318 0.918000 -0.381826 5 6 0 0.205310 0.768248 -1.172324 6 6 0 0.535571 -0.459997 -1.728159 7 1 0 0.437632 -2.612995 -1.468486 8 1 0 -0.919620 -2.413545 0.641174 9 6 0 -2.719531 -0.425146 0.882023 10 6 0 -1.630812 2.110375 -0.234256 11 1 0 0.635137 1.684308 -1.582103 12 1 0 1.253435 -0.520099 -2.548797 13 16 0 1.425557 0.370505 0.742490 14 8 0 2.780408 0.438240 0.291065 15 8 0 0.662468 -0.807534 1.184298 16 1 0 -2.538665 2.259619 0.330029 17 1 0 -1.257912 3.020479 -0.678680 18 1 0 -3.385948 0.413045 1.031230 19 1 0 -3.087770 -1.341626 1.320955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388518 0.000000 3 C 2.487277 1.488527 0.000000 4 C 2.893448 2.514533 1.487967 0.000000 5 C 2.422614 2.755252 2.504202 1.477833 0.000000 6 C 1.412077 2.401364 2.861931 2.485164 1.388023 7 H 1.085441 2.159966 3.464879 3.976857 3.402130 8 H 2.165702 1.091539 2.212024 3.486958 3.831194 9 C 3.649999 2.458571 1.339871 2.498259 3.768186 10 C 4.223037 3.776629 2.491356 1.341395 2.460207 11 H 3.412416 3.844188 3.485220 2.194305 1.091713 12 H 2.167311 3.388088 3.949640 3.463771 2.157100 13 S 3.068335 2.955754 3.111622 2.759496 2.305149 14 O 3.703497 4.020624 4.408575 3.903214 2.980192 15 O 2.530454 1.943798 2.466920 2.882584 2.871541 16 H 4.921222 4.232049 2.778952 2.137695 3.465639 17 H 4.876612 4.648988 3.489663 2.135073 2.730796 18 H 4.567653 3.467993 2.136356 2.789600 4.228351 19 H 4.007978 2.721085 2.135359 3.496003 4.638144 6 7 8 9 10 6 C 0.000000 7 H 2.170812 0.000000 8 H 3.398186 2.516461 0.000000 9 C 4.172524 4.503250 2.692847 0.000000 10 C 3.678556 5.302076 4.662405 2.976618 0.000000 11 H 2.151578 4.303339 4.914532 4.666424 2.670721 12 H 1.091965 2.492553 4.299212 5.250144 4.538213 13 S 2.754253 3.842614 3.641573 4.223066 3.650009 14 O 3.150141 4.230207 4.684598 5.598571 4.746668 15 O 2.935862 3.216753 2.318891 3.416944 3.973112 16 H 4.591664 5.986265 4.955460 2.746884 1.079300 17 H 4.053603 5.935882 5.602238 4.055176 1.079285 18 H 4.873883 5.479531 3.771542 1.081174 2.750070 19 H 4.816946 4.671811 2.512367 1.080832 4.056811 11 12 13 14 15 11 H 0.000000 12 H 2.485196 0.000000 13 S 2.784703 3.413996 0.000000 14 O 3.108638 3.363760 1.429683 0.000000 15 O 3.723305 3.790496 1.471487 2.614477 0.000000 16 H 3.749701 5.513121 4.410661 5.622409 4.514915 17 H 2.486999 4.726509 4.030272 4.890439 4.670356 18 H 4.961325 5.933905 4.820348 6.210670 4.231183 19 H 5.607500 5.873325 4.861700 6.218047 3.790542 16 17 18 19 16 H 0.000000 17 H 1.799092 0.000000 18 H 2.149280 3.775055 0.000000 19 H 3.775237 5.135648 1.803253 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 -0.121401 -1.598884 1.185872 2 6 0 0.679826 -1.554079 0.052731 3 6 0 1.560076 -0.376434 -0.179705 4 6 0 1.051802 0.913751 0.359856 5 6 0 -0.205112 0.821676 1.131659 6 6 0 -0.571778 -0.376032 1.729705 7 1 0 -0.515168 -2.539326 1.558297 8 1 0 0.884711 -2.453322 -0.531085 9 6 0 2.730902 -0.513856 -0.816521 10 6 0 1.676299 2.086623 0.176241 11 1 0 -0.622718 1.762220 1.496102 12 1 0 -1.305774 -0.388102 2.538094 13 16 0 -1.398076 0.372182 -0.788889 14 8 0 -2.759261 0.486051 -0.366748 15 8 0 -0.652358 -0.838245 -1.168424 16 1 0 2.597389 2.194178 -0.375949 17 1 0 1.314831 3.021441 0.576632 18 1 0 3.417743 0.303688 -0.986256 19 1 0 3.087472 -1.454725 -1.211260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588541 0.9422011 0.8589871 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7621333233 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\endo 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) = 0.644061671039E-02 A.U. after 2 cycles NFock= 1 Conv=0.81D-09 -V/T= 1.0002 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=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.24D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.19D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.84D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.34D-07 Max=6.89D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.52D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 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 -- -1.17073 -1.10936 -1.07009 -1.01843 -0.99498 Alpha occ. eigenvalues -- -0.90239 -0.85085 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58615 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52118 -0.51493 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45718 -0.44428 -0.43759 -0.42663 Alpha occ. eigenvalues -- -0.40588 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01498 0.02436 0.04754 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13079 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20905 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26996 0.28010 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.353746 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877166 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.008063 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.900558 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.349664 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.996860 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 0.827421 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854867 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.327597 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.400782 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.828597 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853440 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 4.810144 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.628678 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.624163 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838103 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.838675 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839670 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 0.841808 Mulliken charges: 1 1 C -0.353746 2 C 0.122834 3 C -0.008063 4 C 0.099442 5 C -0.349664 6 C 0.003140 7 H 0.172579 8 H 0.145133 9 C -0.327597 10 C -0.400782 11 H 0.171403 12 H 0.146560 13 S 1.189856 14 O -0.628678 15 O -0.624163 16 H 0.161897 17 H 0.161325 18 H 0.160330 19 H 0.158192 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.181167 2 C 0.267968 3 C -0.008063 4 C 0.099442 5 C -0.178260 6 C 0.149700 9 C -0.009075 10 C -0.077560 13 S 1.189856 14 O -0.628678 15 O -0.624163 APT charges: 1 1 C -0.744481 2 C 0.339006 3 C -0.023516 4 C 0.219170 5 C -0.612367 6 C 0.309499 7 H 0.217041 8 H 0.145212 9 C -0.397945 10 C -0.519306 11 H 0.185964 12 H 0.163261 13 S 1.275785 14 O -0.762001 15 O -0.566518 16 H 0.170382 17 H 0.218239 18 H 0.166714 19 H 0.215834 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.527440 2 C 0.484218 3 C -0.023516 4 C 0.219170 5 C -0.426404 6 C 0.472760 9 C -0.015397 10 C -0.130685 13 S 1.275785 14 O -0.762001 15 O -0.566518 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4723 Y= 0.3398 Z= 0.0816 Tot= 2.4969 N-N= 3.477621333233D+02 E-N=-6.237521120751D+02 KE=-3.449007817402D+01 Exact polarizability: 120.739 -11.406 119.326 -18.439 3.487 76.845 Approx polarizability: 95.250 -15.567 98.087 -20.930 3.372 65.970 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -453.3874 -0.9329 -0.5350 -0.1571 0.4650 0.7001 Low frequencies --- 1.9447 57.3992 91.9045 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2462266 41.3742944 34.4308398 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 -- -453.3874 57.3991 91.9045 Red. masses -- 9.1975 3.7855 7.4139 Frc consts -- 1.1139 0.0073 0.0369 IR Inten -- 35.5233 0.1063 6.8365 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.05 -0.04 -0.02 -0.04 -0.08 0.10 -0.11 0.06 2 6 0.35 -0.17 0.37 -0.02 -0.01 -0.08 0.03 -0.05 0.01 3 6 0.01 -0.03 0.04 0.04 -0.03 0.04 -0.04 0.01 -0.01 4 6 0.01 -0.02 0.02 -0.02 -0.01 -0.06 -0.10 -0.02 0.01 5 6 0.20 0.01 0.32 0.04 -0.04 0.03 -0.03 -0.11 0.11 6 6 0.00 0.08 0.01 0.03 -0.06 -0.01 0.06 -0.15 0.10 7 1 -0.24 0.03 -0.12 -0.06 -0.05 -0.14 0.18 -0.14 0.07 8 1 0.28 -0.10 0.24 -0.05 0.03 -0.14 0.07 -0.03 0.00 9 6 0.00 0.02 -0.02 0.16 -0.07 0.27 -0.06 0.09 -0.06 10 6 -0.01 -0.01 -0.02 -0.14 0.02 -0.25 -0.25 0.04 -0.13 11 1 0.11 0.04 0.14 0.07 -0.05 0.09 -0.06 -0.15 0.15 12 1 -0.19 -0.05 -0.16 0.06 -0.08 0.02 0.10 -0.20 0.13 13 16 -0.09 -0.04 -0.11 -0.02 0.05 0.04 0.11 -0.01 0.00 14 8 -0.02 0.04 -0.02 -0.01 -0.01 0.08 0.09 0.41 -0.20 15 8 -0.27 0.16 -0.27 0.00 0.09 -0.04 -0.06 -0.16 0.13 16 1 -0.05 0.00 -0.08 -0.20 0.03 -0.35 -0.33 0.12 -0.24 17 1 0.01 -0.01 0.01 -0.18 0.04 -0.32 -0.32 0.02 -0.13 18 1 -0.08 0.05 -0.14 0.22 -0.09 0.40 -0.11 0.13 -0.07 19 1 0.04 0.02 0.03 0.21 -0.08 0.34 -0.01 0.12 -0.08 4 5 6 A A A Frequencies -- 145.7875 175.8324 222.9694 Red. masses -- 6.3138 10.7381 5.6719 Frc consts -- 0.0791 0.1956 0.1661 IR Inten -- 4.2284 6.3232 16.5002 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.02 -0.05 0.14 -0.01 0.06 -0.12 0.06 -0.10 2 6 0.06 0.04 -0.10 0.00 0.01 -0.04 -0.20 0.11 -0.16 3 6 0.06 0.04 -0.05 0.04 -0.02 -0.03 -0.10 0.08 -0.03 4 6 0.04 0.03 -0.05 0.06 -0.03 0.00 0.04 0.09 0.09 5 6 -0.01 0.01 -0.14 0.11 -0.02 0.10 0.19 0.08 0.29 6 6 0.07 0.01 -0.09 0.20 -0.02 0.14 0.10 0.05 0.13 7 1 0.19 0.01 -0.01 0.19 -0.02 0.09 -0.21 0.07 -0.20 8 1 0.06 0.05 -0.13 -0.10 0.03 -0.11 -0.21 0.13 -0.20 9 6 0.19 0.03 0.18 0.05 -0.07 -0.01 -0.06 0.01 0.06 10 6 0.15 0.01 0.17 0.10 -0.05 -0.01 0.05 0.07 0.00 11 1 -0.07 0.01 -0.19 0.16 -0.02 0.15 0.23 0.07 0.35 12 1 0.08 0.00 -0.08 0.33 -0.04 0.25 0.19 0.02 0.21 13 16 -0.14 -0.10 -0.02 -0.13 0.07 0.12 0.04 -0.11 -0.05 14 8 -0.09 0.22 0.04 -0.34 -0.12 -0.55 0.06 -0.06 -0.05 15 8 -0.23 -0.17 0.06 0.03 0.16 0.14 -0.06 -0.16 -0.08 16 1 0.23 0.01 0.30 0.08 -0.08 -0.06 -0.06 0.05 -0.19 17 1 0.16 -0.01 0.23 0.16 -0.04 0.02 0.18 0.07 0.11 18 1 0.24 0.02 0.33 0.09 -0.10 0.01 0.06 -0.06 0.22 19 1 0.26 0.03 0.25 0.00 -0.08 -0.02 -0.14 0.01 -0.01 7 8 9 A A A Frequencies -- 261.7344 307.3605 329.2983 Red. masses -- 4.4655 12.7364 2.6949 Frc consts -- 0.1802 0.7089 0.1722 IR Inten -- 0.1925 57.4693 7.5365 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.01 0.17 0.01 -0.04 -0.03 0.00 -0.01 0.04 2 6 -0.07 -0.01 -0.01 0.05 -0.05 0.02 -0.04 -0.04 -0.01 3 6 -0.10 0.00 -0.07 -0.03 -0.01 -0.03 -0.06 -0.03 0.01 4 6 -0.10 0.00 -0.07 0.00 0.00 -0.01 -0.06 -0.04 0.01 5 6 -0.07 -0.03 -0.03 0.01 0.00 -0.01 -0.04 0.00 0.02 6 6 0.19 -0.01 0.17 -0.06 -0.03 -0.09 0.02 -0.01 0.05 7 1 0.36 -0.02 0.34 -0.05 -0.04 -0.07 0.04 -0.01 0.08 8 1 -0.18 0.00 -0.06 0.05 -0.03 -0.02 -0.06 -0.03 -0.01 9 6 -0.04 -0.10 0.08 0.04 0.16 0.05 -0.01 0.24 0.05 10 6 -0.06 0.00 0.11 0.06 -0.04 -0.05 0.14 -0.17 -0.10 11 1 -0.15 -0.04 -0.09 0.06 -0.01 0.08 -0.05 0.00 0.01 12 1 0.37 -0.01 0.33 -0.17 -0.05 -0.19 0.07 -0.02 0.10 13 16 0.01 0.08 -0.14 0.18 0.30 -0.02 -0.03 -0.01 -0.04 14 8 0.05 -0.06 0.06 0.05 -0.35 -0.06 0.00 0.03 0.02 15 8 -0.03 0.05 -0.11 -0.49 -0.25 0.21 0.06 0.03 -0.01 16 1 -0.03 0.05 0.17 0.04 -0.10 -0.10 0.15 -0.43 -0.15 17 1 -0.06 -0.05 0.23 0.15 -0.01 -0.03 0.37 -0.05 -0.19 18 1 0.02 -0.15 0.10 -0.06 0.27 0.15 -0.18 0.42 0.17 19 1 -0.05 -0.15 0.18 0.20 0.23 0.03 0.22 0.37 -0.03 10 11 12 A A A Frequencies -- 340.1181 402.0472 429.1136 Red. masses -- 11.7561 2.5723 3.0365 Frc consts -- 0.8013 0.2450 0.3294 IR Inten -- 81.9604 0.1838 7.8595 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 -0.01 0.14 -0.06 0.03 0.03 0.03 0.03 2 6 0.00 -0.08 0.03 0.03 0.05 -0.02 -0.04 0.05 -0.03 3 6 -0.16 0.00 -0.14 -0.07 0.12 0.03 0.12 -0.03 0.20 4 6 -0.15 0.03 -0.21 -0.03 0.12 0.08 0.11 -0.04 0.19 5 6 -0.13 0.06 -0.14 -0.05 0.00 0.05 -0.07 -0.01 -0.09 6 6 0.03 0.09 0.01 -0.08 -0.08 -0.10 0.05 0.01 0.06 7 1 -0.04 0.10 0.07 0.36 -0.11 0.13 0.05 0.01 0.02 8 1 0.02 -0.11 0.10 0.10 0.09 -0.06 -0.13 0.10 -0.13 9 6 -0.02 0.05 0.10 -0.10 -0.09 0.04 0.00 0.02 -0.05 10 6 0.03 -0.03 0.06 0.12 0.01 -0.08 -0.02 -0.01 -0.06 11 1 -0.12 0.09 -0.16 -0.14 -0.05 0.08 -0.16 -0.01 -0.21 12 1 0.17 0.11 0.13 -0.25 -0.16 -0.25 0.12 0.02 0.12 13 16 0.18 -0.09 0.37 0.01 -0.01 0.02 0.00 0.00 0.01 14 8 0.04 0.01 -0.14 0.00 0.00 0.00 -0.02 0.00 -0.01 15 8 -0.13 0.00 -0.42 0.00 0.00 -0.03 -0.10 -0.03 -0.15 16 1 0.09 -0.06 0.15 0.08 -0.24 -0.20 0.12 -0.07 0.17 17 1 0.13 -0.04 0.19 0.35 0.13 -0.16 -0.27 0.08 -0.50 18 1 -0.12 0.13 0.08 0.10 -0.27 0.02 0.09 -0.02 0.13 19 1 0.19 0.04 0.33 -0.32 -0.19 0.06 -0.22 0.11 -0.46 13 14 15 A A A Frequencies -- 454.9051 492.4276 550.1913 Red. masses -- 2.7983 3.6326 3.5548 Frc consts -- 0.3412 0.5190 0.6340 IR Inten -- 7.3082 3.6315 2.4747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.12 -0.10 0.02 -0.14 0.12 0.10 0.07 -0.14 2 6 0.06 -0.04 0.06 -0.12 -0.14 0.01 0.09 -0.18 -0.11 3 6 -0.03 0.05 0.13 -0.12 -0.09 0.05 -0.09 -0.06 0.03 4 6 -0.03 0.13 -0.06 0.18 0.05 -0.01 -0.08 -0.04 0.04 5 6 -0.03 -0.03 -0.09 0.17 -0.01 -0.08 -0.05 0.20 0.06 6 6 0.17 -0.06 0.02 0.04 -0.01 -0.15 0.11 0.11 -0.12 7 1 -0.40 -0.08 -0.29 0.13 -0.08 0.35 0.00 0.15 -0.02 8 1 0.16 0.03 0.00 -0.14 -0.10 -0.03 0.12 -0.18 -0.07 9 6 -0.10 -0.01 0.03 -0.11 0.08 0.07 -0.10 -0.03 0.04 10 6 0.08 0.08 -0.01 0.02 0.16 0.00 -0.07 -0.06 0.03 11 1 -0.10 -0.09 -0.01 0.14 -0.03 -0.06 -0.04 0.19 0.08 12 1 0.41 -0.01 0.24 -0.12 0.12 -0.29 0.14 -0.05 -0.08 13 16 0.00 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.01 14 8 0.00 0.00 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.00 15 8 0.01 0.00 0.04 0.02 0.02 -0.03 0.04 0.02 0.10 16 1 0.23 -0.05 0.19 -0.05 0.41 -0.03 0.11 -0.11 0.33 17 1 0.07 0.15 -0.20 -0.16 0.05 0.11 -0.26 -0.01 -0.26 18 1 -0.17 -0.02 -0.27 -0.20 0.21 0.30 0.07 -0.09 0.40 19 1 -0.10 -0.09 0.22 0.02 0.22 -0.12 -0.27 0.06 -0.32 16 17 18 A A A Frequencies -- 599.2446 604.6168 721.5788 Red. masses -- 1.1494 1.4049 3.4743 Frc consts -- 0.2432 0.3026 1.0658 IR Inten -- 6.5000 4.0226 4.1196 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 -0.05 -0.03 0.03 0.03 -0.04 0.05 2 6 -0.04 0.02 -0.03 0.01 0.03 0.06 -0.05 0.05 -0.01 3 6 0.01 -0.01 0.00 -0.02 0.04 -0.09 0.16 -0.05 0.26 4 6 -0.02 0.00 -0.04 -0.02 0.02 -0.08 -0.18 0.03 -0.26 5 6 0.04 0.00 0.06 0.02 -0.06 0.00 0.03 0.05 0.06 6 6 -0.04 -0.01 -0.02 -0.04 -0.03 0.04 0.00 0.00 -0.07 7 1 0.11 -0.02 0.07 -0.03 -0.05 -0.01 0.06 -0.04 0.08 8 1 -0.08 0.03 -0.06 0.10 -0.02 0.16 -0.25 0.17 -0.26 9 6 0.01 0.00 0.00 0.03 0.01 0.00 0.01 0.01 -0.04 10 6 0.00 0.00 0.00 0.03 0.02 0.00 0.00 -0.03 0.03 11 1 0.12 0.00 0.14 0.08 -0.06 0.08 0.23 0.03 0.33 12 1 -0.09 -0.02 -0.07 -0.01 0.02 0.06 -0.04 0.00 -0.10 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 0.01 0.00 0.00 15 8 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.02 -0.02 16 1 0.31 -0.08 0.51 0.22 -0.04 0.30 -0.04 -0.01 -0.02 17 1 -0.30 0.08 -0.45 -0.12 0.06 -0.24 0.21 -0.10 0.39 18 1 -0.16 0.08 -0.30 0.32 -0.12 0.54 0.07 -0.03 0.03 19 1 0.18 -0.06 0.30 -0.22 0.11 -0.47 -0.21 0.08 -0.41 19 20 21 A A A Frequencies -- 783.7275 824.2704 840.9473 Red. masses -- 1.3366 5.2219 3.0406 Frc consts -- 0.4837 2.0903 1.2669 IR Inten -- 115.6856 0.1223 1.2004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.03 0.11 0.27 -0.13 0.05 0.02 0.01 2 6 0.02 -0.01 -0.01 0.09 -0.10 -0.14 0.04 0.18 0.03 3 6 0.01 0.01 0.02 -0.04 -0.08 0.15 -0.09 0.11 0.05 4 6 0.01 -0.01 0.02 0.04 0.04 -0.15 0.02 -0.15 -0.03 5 6 0.00 0.02 -0.01 0.06 -0.21 -0.02 0.12 -0.06 -0.09 6 6 -0.03 -0.01 -0.04 -0.19 -0.01 0.24 0.06 0.02 -0.04 7 1 0.41 -0.04 0.31 0.25 0.16 -0.19 -0.14 -0.01 -0.29 8 1 0.40 -0.14 0.34 0.16 -0.19 0.04 0.21 0.22 0.02 9 6 0.00 0.00 0.01 -0.14 -0.02 0.06 -0.13 0.07 0.09 10 6 0.00 -0.01 0.00 0.09 0.08 -0.04 -0.04 -0.18 -0.01 11 1 0.31 0.01 0.36 0.03 -0.12 -0.25 0.31 0.02 -0.04 12 1 0.32 0.04 0.28 -0.27 -0.14 0.14 -0.07 0.14 -0.16 13 16 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 14 8 -0.05 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 15 8 0.03 -0.07 -0.06 0.00 0.01 0.02 0.01 -0.01 0.00 16 1 -0.04 0.01 -0.05 0.11 0.30 0.06 -0.06 0.08 0.05 17 1 -0.01 -0.02 0.02 -0.02 -0.02 0.13 -0.33 -0.33 0.12 18 1 -0.02 0.00 -0.06 -0.29 0.12 0.08 0.01 -0.10 -0.02 19 1 -0.01 -0.01 0.02 -0.08 0.07 -0.06 -0.40 -0.10 0.21 22 23 24 A A A Frequencies -- 863.5658 920.1997 945.9412 Red. masses -- 2.6213 1.4090 1.5571 Frc consts -- 1.1517 0.7030 0.8209 IR Inten -- 4.6640 4.4373 7.6732 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 -0.08 0.08 0.03 0.04 0.02 -0.02 -0.01 2 6 -0.01 0.04 0.01 0.03 0.00 0.02 -0.01 0.14 0.02 3 6 0.00 0.02 0.02 -0.02 -0.01 -0.02 -0.01 -0.04 0.01 4 6 0.01 -0.03 0.00 0.03 0.01 0.03 0.00 0.00 -0.01 5 6 0.02 -0.02 -0.02 -0.06 -0.01 -0.07 -0.03 0.04 0.03 6 6 -0.05 0.01 -0.04 -0.08 -0.01 -0.04 0.02 -0.02 -0.03 7 1 0.62 -0.09 0.44 -0.28 0.05 -0.26 0.05 -0.09 -0.17 8 1 -0.04 0.12 -0.12 -0.25 0.07 -0.19 0.28 0.07 0.20 9 6 -0.01 0.02 0.01 -0.02 -0.02 0.00 -0.04 -0.13 -0.01 10 6 0.00 -0.03 -0.01 0.01 0.02 0.01 0.02 -0.01 -0.02 11 1 -0.05 0.01 -0.18 0.47 -0.01 0.55 -0.16 0.01 -0.05 12 1 0.34 0.07 0.31 0.27 0.01 0.27 0.03 -0.10 -0.02 13 16 0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 14 8 0.14 -0.03 -0.04 0.03 0.00 -0.01 0.01 0.00 0.00 15 8 -0.11 0.18 0.10 -0.02 0.04 0.01 -0.01 0.01 0.00 16 1 -0.02 0.04 -0.02 -0.04 0.00 -0.08 0.02 0.15 0.02 17 1 -0.05 -0.06 0.04 0.03 0.05 -0.05 -0.10 -0.08 0.06 18 1 0.02 -0.02 -0.05 -0.09 0.06 0.08 -0.44 0.33 0.29 19 1 -0.07 -0.02 0.05 0.09 0.03 -0.01 0.48 0.20 -0.21 25 26 27 A A A Frequencies -- 950.0925 981.7927 988.0812 Red. masses -- 1.5578 1.6256 1.5650 Frc consts -- 0.8285 0.9232 0.9002 IR Inten -- 3.4856 13.3897 44.1389 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.00 0.01 0.09 -0.01 0.07 2 6 0.01 -0.02 0.02 -0.08 -0.02 -0.05 -0.09 0.00 -0.06 3 6 0.00 0.01 -0.01 0.02 -0.01 0.01 0.02 -0.01 0.02 4 6 0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 5 6 -0.09 0.07 0.07 -0.09 0.01 -0.04 0.05 0.00 0.04 6 6 -0.05 -0.02 -0.01 0.09 -0.01 0.07 -0.08 -0.01 -0.08 7 1 -0.05 -0.03 -0.03 -0.09 0.03 0.00 -0.36 0.04 -0.25 8 1 -0.14 0.03 -0.12 0.35 -0.21 0.41 0.37 -0.20 0.41 9 6 0.02 0.04 0.00 0.03 0.03 0.00 0.02 0.03 0.00 10 6 0.12 -0.04 -0.08 0.04 -0.01 -0.01 -0.02 0.01 0.00 11 1 -0.19 0.03 0.00 0.20 -0.04 0.41 -0.21 0.01 -0.28 12 1 0.16 -0.15 0.19 -0.39 -0.10 -0.36 0.35 0.03 0.31 13 16 0.00 0.01 0.00 -0.01 -0.03 0.00 -0.01 0.00 0.00 14 8 -0.02 0.00 0.01 0.07 -0.01 -0.02 0.03 -0.01 -0.01 15 8 0.01 -0.02 -0.01 -0.05 0.07 0.01 -0.02 0.03 0.00 16 1 0.07 0.65 0.07 -0.03 0.20 -0.06 0.03 -0.09 0.05 17 1 -0.42 -0.31 0.19 -0.12 -0.06 0.01 0.10 0.03 0.04 18 1 0.14 -0.10 -0.06 0.08 -0.06 -0.15 0.09 -0.07 -0.14 19 1 -0.12 -0.06 0.07 -0.08 -0.03 0.01 -0.12 -0.04 0.01 28 29 30 A A A Frequencies -- 1026.0042 1039.1576 1137.3084 Red. masses -- 1.3821 1.3604 1.5414 Frc consts -- 0.8572 0.8655 1.1747 IR Inten -- 50.1643 115.9373 13.2717 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 0.00 -0.13 0.03 2 6 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 -0.05 -0.05 3 6 0.01 -0.01 0.02 -0.02 0.01 -0.05 0.00 0.02 0.00 4 6 -0.03 0.01 -0.05 -0.01 0.00 -0.01 0.03 -0.03 -0.02 5 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.07 0.00 6 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 0.04 0.10 7 1 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.07 -0.22 -0.16 8 1 0.03 0.00 0.01 -0.06 0.01 -0.03 0.48 0.25 -0.33 9 6 -0.02 0.01 -0.05 0.07 -0.03 0.14 0.00 -0.01 0.00 10 6 0.08 -0.02 0.14 0.02 -0.01 0.04 -0.01 0.02 0.01 11 1 -0.06 0.00 -0.08 -0.02 0.00 -0.03 0.42 0.39 -0.29 12 1 0.03 0.01 0.03 0.01 0.00 0.01 -0.10 0.14 0.06 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 -0.34 0.08 -0.55 -0.11 0.03 -0.17 -0.01 -0.02 -0.01 17 1 -0.33 0.11 -0.56 -0.11 0.03 -0.18 0.07 0.06 -0.03 18 1 0.10 -0.04 0.18 -0.30 0.13 -0.57 0.00 0.00 -0.01 19 1 0.09 -0.04 0.18 -0.30 0.13 -0.58 0.04 0.02 -0.02 31 32 33 A A A Frequencies -- 1146.7234 1160.5669 1182.5742 Red. masses -- 1.4847 11.1932 1.0783 Frc consts -- 1.1503 8.8827 0.8885 IR Inten -- 40.8680 200.9700 2.6810 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.03 -0.01 0.00 0.00 -0.02 0.01 2 6 0.01 -0.07 -0.05 -0.08 0.00 -0.05 0.02 -0.01 -0.02 3 6 0.02 0.10 0.00 0.02 0.04 0.02 0.00 -0.03 0.00 4 6 -0.07 0.03 0.05 -0.02 0.01 0.01 -0.04 0.03 0.03 5 6 0.04 -0.06 -0.01 0.00 -0.05 -0.02 0.02 0.02 -0.01 6 6 -0.01 0.01 0.00 0.00 0.03 -0.01 0.00 0.00 0.01 7 1 -0.33 0.28 0.39 -0.23 0.21 0.28 0.31 -0.32 -0.43 8 1 0.30 0.16 -0.28 0.33 0.07 -0.01 -0.15 -0.14 0.11 9 6 0.01 -0.05 -0.02 0.01 -0.02 -0.01 0.01 0.00 0.00 10 6 0.02 -0.04 -0.02 0.00 -0.02 -0.01 0.01 -0.01 -0.01 11 1 -0.15 -0.18 0.12 -0.08 -0.17 0.26 -0.15 -0.10 0.13 12 1 -0.01 0.49 0.00 0.01 0.23 0.01 -0.05 0.70 -0.01 13 16 -0.02 0.01 0.01 0.33 -0.14 -0.11 0.00 0.00 0.00 14 8 0.04 0.00 -0.01 -0.53 0.05 0.16 0.00 0.00 0.00 15 8 0.00 -0.01 -0.01 -0.11 0.21 0.08 0.00 0.00 0.00 16 1 0.00 0.09 0.01 0.00 0.01 0.00 0.00 0.05 0.01 17 1 -0.16 -0.13 0.07 -0.05 -0.06 0.05 -0.05 -0.03 0.02 18 1 -0.08 0.06 0.04 -0.01 0.01 -0.03 0.03 -0.02 -0.02 19 1 0.20 0.07 -0.09 0.10 0.04 -0.04 -0.01 -0.01 0.01 34 35 36 A A A Frequencies -- 1244.5218 1305.5642 1328.9156 Red. masses -- 1.3881 1.3336 1.2449 Frc consts -- 1.2667 1.3393 1.2953 IR Inten -- 0.3014 15.3351 17.5506 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 -0.02 0.04 0.04 0.00 -0.04 0.01 2 6 0.01 -0.03 -0.02 -0.05 -0.08 0.03 0.01 -0.02 -0.03 3 6 0.03 0.12 0.02 -0.01 0.06 0.01 0.04 0.07 -0.01 4 6 -0.08 0.04 0.05 -0.02 0.04 0.02 0.07 -0.01 -0.04 5 6 0.02 -0.02 -0.01 0.07 0.01 -0.05 -0.02 0.04 0.00 6 6 0.01 -0.02 0.00 -0.01 0.05 0.00 -0.02 0.01 0.03 7 1 -0.02 -0.01 0.02 0.21 -0.21 -0.32 -0.03 -0.01 0.03 8 1 -0.43 -0.35 0.32 0.11 0.07 -0.12 -0.10 -0.11 0.07 9 6 0.00 -0.04 -0.01 0.00 -0.01 0.00 0.02 -0.01 -0.02 10 6 0.02 -0.03 -0.02 0.01 0.00 -0.01 0.00 0.03 0.00 11 1 0.47 0.33 -0.39 -0.11 -0.12 0.10 -0.12 -0.05 0.10 12 1 0.01 -0.05 0.00 0.02 -0.43 0.02 -0.03 0.01 0.03 13 16 0.01 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 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.10 0.02 0.00 -0.34 -0.06 0.02 -0.50 -0.10 17 1 -0.11 -0.09 0.05 -0.33 -0.20 0.17 -0.32 -0.18 0.17 18 1 -0.07 0.06 0.05 0.18 -0.19 -0.13 -0.33 0.35 0.25 19 1 0.14 0.05 -0.05 0.32 0.18 -0.13 -0.36 -0.22 0.14 37 38 39 A A A Frequencies -- 1344.2671 1371.2721 1435.2519 Red. masses -- 1.3859 2.4110 4.2105 Frc consts -- 1.4756 2.6711 5.1102 IR Inten -- 5.1524 31.9703 6.5411 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 2 6 0.04 0.07 -0.01 0.01 -0.05 -0.04 -0.16 -0.13 0.15 3 6 -0.04 -0.06 0.01 0.02 0.22 0.04 0.03 0.13 0.01 4 6 0.06 0.01 -0.03 0.15 -0.13 -0.11 0.11 -0.06 -0.07 5 6 -0.06 0.00 0.04 -0.03 0.06 0.01 -0.19 -0.13 0.17 6 6 0.00 -0.04 0.01 -0.03 0.02 0.04 0.13 -0.12 -0.16 7 1 -0.15 0.15 0.22 -0.02 -0.04 0.01 0.24 -0.04 -0.32 8 1 -0.12 -0.06 0.11 -0.28 -0.24 0.18 0.19 0.21 -0.19 9 6 -0.05 0.02 0.03 -0.07 -0.03 0.03 0.01 -0.01 -0.01 10 6 0.02 0.06 0.00 -0.06 -0.05 0.03 0.01 0.03 0.00 11 1 0.09 0.10 -0.07 -0.33 -0.18 0.24 0.26 0.19 -0.27 12 1 -0.02 0.29 0.00 -0.03 0.03 0.03 0.08 0.44 -0.14 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 0.03 -0.45 -0.10 -0.04 0.18 0.05 0.03 -0.12 -0.04 17 1 -0.32 -0.15 0.17 0.39 0.19 -0.19 -0.01 0.00 0.01 18 1 0.27 -0.31 -0.21 0.08 -0.14 -0.07 -0.05 0.08 0.05 19 1 0.31 0.21 -0.12 0.36 0.24 -0.13 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1499.9888 1604.8974 1763.8500 Red. masses -- 10.2211 8.7243 9.9427 Frc consts -- 13.5495 13.2397 18.2254 IR Inten -- 258.6527 48.8297 7.7290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.29 0.28 0.39 0.23 0.04 -0.31 -0.02 0.01 0.02 2 6 0.28 -0.02 -0.22 -0.26 -0.06 0.29 0.00 -0.02 0.00 3 6 -0.03 -0.01 0.00 -0.01 0.04 0.01 0.27 -0.10 -0.16 4 6 0.00 -0.04 -0.03 -0.03 0.03 0.02 0.27 0.57 -0.07 5 6 0.11 0.29 -0.03 0.18 0.34 -0.19 -0.05 -0.02 0.04 6 6 0.04 -0.52 -0.01 -0.11 -0.39 0.17 -0.01 -0.02 0.00 7 1 -0.10 -0.01 -0.01 -0.09 0.28 0.18 0.00 -0.01 0.01 8 1 0.12 -0.01 -0.23 0.04 0.18 0.02 0.06 0.00 -0.04 9 6 -0.03 0.00 0.02 0.06 0.00 -0.03 -0.21 0.03 0.11 10 6 -0.02 0.01 0.02 -0.04 -0.06 0.01 -0.23 -0.43 0.06 11 1 -0.02 0.20 -0.17 -0.12 0.08 0.08 0.09 0.08 -0.06 12 1 -0.06 -0.09 -0.05 -0.12 0.30 0.09 0.00 0.01 0.03 13 16 0.01 -0.03 -0.02 -0.01 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 -0.08 0.08 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 16 1 -0.01 -0.05 0.02 -0.05 0.03 0.03 -0.22 -0.01 0.13 17 1 0.02 0.03 -0.03 0.03 -0.02 -0.02 0.08 -0.23 -0.09 18 1 0.02 -0.04 -0.02 0.02 0.05 0.02 -0.07 -0.10 0.02 19 1 0.00 0.02 -0.01 0.00 -0.03 -0.01 -0.08 0.09 0.05 43 44 45 A A A Frequencies -- 1768.1993 2723.4197 2729.5738 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0619 4.7830 4.8046 IR Inten -- 7.0153 37.1256 41.5594 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 -0.03 0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 0.54 -0.04 -0.30 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.19 -0.23 0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 6 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.01 -0.01 -0.02 0.01 0.00 -0.01 0.00 8 1 0.09 0.05 -0.03 -0.03 0.13 0.09 0.00 0.01 0.00 9 6 -0.44 0.05 0.23 0.02 0.08 0.01 0.00 -0.01 0.00 10 6 0.12 0.21 -0.04 -0.01 0.00 0.00 -0.06 0.04 0.05 11 1 -0.05 0.00 0.03 -0.01 0.02 0.01 -0.06 0.14 0.05 12 1 0.00 0.00 -0.01 0.01 0.00 -0.01 0.05 0.00 -0.05 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.11 0.01 -0.07 0.06 0.01 -0.04 0.61 0.12 -0.35 17 1 -0.08 0.10 0.07 0.02 -0.06 -0.02 0.19 -0.60 -0.23 18 1 -0.16 -0.22 0.04 -0.48 -0.51 0.13 0.05 0.05 -0.01 19 1 -0.07 0.24 0.09 0.26 -0.56 -0.26 -0.03 0.06 0.03 46 47 48 A A A Frequencies -- 2736.1520 2739.2807 2750.0823 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7823 IR Inten -- 101.6158 34.8198 135.0691 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 0.00 -0.01 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 0.00 -0.01 0.03 0.01 0.03 -0.06 -0.02 6 6 0.00 0.00 0.01 0.04 0.00 -0.05 0.02 -0.01 -0.03 7 1 -0.06 -0.14 0.06 0.04 0.08 -0.03 0.07 0.18 -0.07 8 1 -0.18 0.79 0.51 -0.03 0.14 0.09 0.01 -0.05 -0.03 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 11 1 -0.06 0.13 0.05 0.18 -0.40 -0.15 -0.33 0.73 0.28 12 1 0.06 0.00 -0.06 -0.57 -0.01 0.64 -0.31 -0.01 0.35 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 -0.03 -0.01 0.02 0.08 0.02 -0.05 -0.10 -0.02 0.06 17 1 -0.01 0.03 0.01 0.02 -0.08 -0.03 0.00 0.02 0.01 18 1 0.09 0.10 -0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 19 1 -0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2769.2443 2780.2995 2790.1360 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.5013 217.5162 151.8368 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.03 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 0.00 -0.01 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.34 0.82 -0.33 -0.04 -0.09 0.04 0.02 0.06 -0.02 8 1 -0.03 0.12 0.08 0.01 -0.04 -0.02 -0.01 0.03 0.02 9 6 -0.01 0.00 0.00 -0.05 0.01 0.03 0.02 0.00 -0.01 10 6 0.00 0.00 0.00 0.01 0.02 0.00 0.03 0.05 -0.01 11 1 0.04 -0.09 -0.03 0.00 0.00 0.00 0.02 -0.05 -0.02 12 1 0.13 0.00 -0.15 -0.01 0.00 0.01 0.03 0.00 -0.03 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 0.03 0.00 -0.02 -0.23 -0.03 0.14 -0.53 -0.06 0.32 17 1 -0.01 0.02 0.01 0.10 -0.26 -0.11 0.22 -0.58 -0.25 18 1 0.06 0.08 -0.02 0.39 0.46 -0.10 -0.17 -0.20 0.04 19 1 0.03 -0.09 -0.04 0.22 -0.58 -0.24 -0.10 0.25 0.11 ------------------- - 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 -- 1157.735831915.452152101.01095 X 0.99861 0.02361 -0.04718 Y -0.02259 0.99950 0.02200 Z 0.04768 -0.02091 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07481 0.04522 0.04122 Rotational constants (GHZ): 1.55885 0.94220 0.85899 1 imaginary frequencies ignored. Zero-point vibrational energy 344897.7 (Joules/Mol) 82.43254 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.58 132.23 209.76 252.98 320.80 (Kelvin) 376.58 442.22 473.79 489.35 578.46 617.40 654.51 708.49 791.60 862.18 869.91 1038.19 1127.61 1185.94 1209.93 1242.48 1323.96 1361.00 1366.97 1412.58 1421.63 1476.19 1495.11 1636.33 1649.88 1669.79 1701.46 1790.59 1878.41 1912.01 1934.10 1972.95 2065.00 2158.15 2309.09 2537.78 2544.04 3918.39 3927.24 3936.71 3941.21 3956.75 3984.32 4000.23 4014.38 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141589 Thermal correction to Enthalpy= 0.142533 Thermal correction to Gibbs Free Energy= 0.095629 Sum of electronic and zero-point Energies= 0.137805 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.718 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.776 27.531 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.935 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.212 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103213D-43 -43.986266 -101.282122 Total V=0 0.273609D+17 16.437131 37.847892 Vib (Bot) 0.156034D-57 -57.806782 -133.105034 Vib (Bot) 1 0.359873D+01 0.556149 1.280580 Vib (Bot) 2 0.223641D+01 0.349552 0.804872 Vib (Bot) 3 0.139252D+01 0.143802 0.331116 Vib (Bot) 4 0.114391D+01 0.058392 0.134453 Vib (Bot) 5 0.886023D+00 -0.052555 -0.121012 Vib (Bot) 6 0.741460D+00 -0.129912 -0.299134 Vib (Bot) 7 0.616155D+00 -0.210310 -0.484257 Vib (Bot) 8 0.567652D+00 -0.245918 -0.566247 Vib (Bot) 9 0.545902D+00 -0.262885 -0.605316 Vib (Bot) 10 0.442657D+00 -0.353933 -0.814960 Vib (Bot) 11 0.406324D+00 -0.391127 -0.900604 Vib (Bot) 12 0.375469D+00 -0.425426 -0.979579 Vib (Bot) 13 0.335997D+00 -0.473664 -1.090652 Vib (Bot) 14 0.285180D+00 -0.544880 -1.254634 Vib (Bot) 15 0.249374D+00 -0.603150 -1.388803 Vib (Bot) 16 0.245793D+00 -0.609431 -1.403268 Vib (V=0) 0.413633D+03 2.616615 6.024980 Vib (V=0) 1 0.413330D+01 0.616297 1.419075 Vib (V=0) 2 0.279162D+01 0.445857 1.026623 Vib (V=0) 3 0.197957D+01 0.296570 0.682878 Vib (V=0) 4 0.174841D+01 0.242644 0.558708 Vib (V=0) 5 0.151737D+01 0.181091 0.416977 Vib (V=0) 6 0.139429D+01 0.144355 0.332389 Vib (V=0) 7 0.129350D+01 0.111767 0.257354 Vib (V=0) 8 0.125646D+01 0.099148 0.228297 Vib (V=0) 9 0.124028D+01 0.093518 0.215334 Vib (V=0) 10 0.116779D+01 0.067365 0.155114 Vib (V=0) 11 0.114428D+01 0.058533 0.134777 Vib (V=0) 12 0.112528D+01 0.051261 0.118033 Vib (V=0) 13 0.110241D+01 0.042342 0.097496 Vib (V=0) 14 0.107561D+01 0.031655 0.072889 Vib (V=0) 15 0.105874D+01 0.024788 0.057077 Vib (V=0) 16 0.105715D+01 0.024136 0.055575 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772682D+06 5.888001 13.557623 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006500 -0.000006217 0.000010683 2 6 -0.000007410 -0.000000977 -0.000014030 3 6 0.000004722 0.000000045 0.000001668 4 6 0.000004529 -0.000000744 0.000003564 5 6 0.000000751 -0.000002108 -0.000009927 6 6 0.000001378 0.000012223 0.000001162 7 1 0.000000578 0.000000042 0.000000102 8 1 0.000001399 0.000002946 0.000001846 9 6 -0.000000668 -0.000000854 -0.000000821 10 6 -0.000000739 0.000000044 -0.000001411 11 1 -0.000000634 -0.000000155 0.000000320 12 1 0.000001092 -0.000000083 0.000000786 13 16 -0.000009039 -0.000009284 0.000002847 14 8 -0.000005156 0.000000856 -0.000000672 15 8 0.000015697 0.000004235 0.000003722 16 1 -0.000000063 -0.000000025 -0.000000036 17 1 0.000000071 0.000000020 0.000000089 18 1 -0.000000196 -0.000000080 -0.000000319 19 1 0.000000186 0.000000117 0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015697 RMS 0.000004713 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019349 RMS 0.000003439 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 --- -0.06421 0.00216 0.01086 0.01140 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02944 0.04199 0.04422 0.04655 Eigenvalues --- 0.06074 0.07775 0.07988 0.08517 0.08589 Eigenvalues --- 0.09248 0.10118 0.10408 0.10656 0.10774 Eigenvalues --- 0.10869 0.14120 0.14727 0.14865 0.16119 Eigenvalues --- 0.18470 0.22897 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27183 0.27648 0.27936 0.28115 Eigenvalues --- 0.28709 0.36839 0.37730 0.39065 0.45015 Eigenvalues --- 0.49933 0.53988 0.61816 0.75672 0.76879 Eigenvalues --- 0.83723 Eigenvectors required to have negative eigenvalues: R6 R19 D36 D28 D37 1 -0.77735 0.21979 -0.18902 0.18260 -0.16066 R2 R11 D1 R1 D11 1 -0.15877 0.15193 0.14974 0.14617 -0.14247 Angle between quadratic step and forces= 79.35 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010141 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62392 -0.00001 0.00000 0.00002 0.00002 2.62393 R2 2.66844 0.00001 0.00000 -0.00001 -0.00001 2.66843 R3 2.05119 0.00000 0.00000 0.00000 0.00000 2.05119 R4 2.81291 0.00000 0.00000 0.00000 0.00000 2.81291 R5 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R6 3.67325 0.00000 0.00000 -0.00020 -0.00020 3.67305 R7 2.81185 0.00000 0.00000 0.00000 0.00000 2.81185 R8 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R9 2.79270 0.00000 0.00000 0.00000 0.00000 2.79270 R10 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R11 2.62298 -0.00001 0.00000 0.00001 0.00001 2.62300 R12 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R13 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R14 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R15 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.70171 0.00000 0.00000 0.00000 0.00000 2.70171 R19 2.78071 -0.00001 0.00000 0.00002 0.00002 2.78073 A1 2.06054 0.00000 0.00000 -0.00001 -0.00001 2.06052 A2 2.11448 0.00000 0.00000 0.00000 0.00000 2.11449 A3 2.09724 0.00000 0.00000 0.00001 0.00001 2.09725 A4 2.08771 0.00000 0.00000 0.00000 0.00000 2.08770 A5 2.11556 0.00000 0.00000 0.00001 0.00001 2.11557 A6 1.70025 0.00000 0.00000 -0.00001 -0.00001 1.70025 A7 2.04570 0.00000 0.00000 -0.00001 -0.00001 2.04569 A8 1.58663 0.00000 0.00000 0.00009 0.00009 1.58672 A9 1.66696 0.00000 0.00000 -0.00006 -0.00006 1.66690 A10 2.01237 0.00000 0.00000 0.00000 0.00000 2.01237 A11 2.10577 0.00000 0.00000 -0.00001 -0.00001 2.10577 A12 2.16490 0.00000 0.00000 0.00000 0.00000 2.16491 A13 2.01073 0.00000 0.00000 -0.00001 -0.00001 2.01072 A14 2.15254 0.00000 0.00000 0.00000 0.00000 2.15254 A15 2.11990 0.00000 0.00000 0.00000 0.00000 2.11991 A16 2.09839 0.00000 0.00000 -0.00001 -0.00001 2.09838 A17 2.03310 0.00000 0.00000 0.00000 0.00000 2.03309 A18 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A19 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A20 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A21 2.10142 0.00000 0.00000 -0.00001 -0.00001 2.10142 A22 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A23 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A26 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A27 1.97067 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24487 0.00000 0.00000 -0.00001 -0.00001 2.24486 A29 2.08084 -0.00002 0.00000 -0.00007 -0.00007 2.08077 D1 0.51183 0.00000 0.00000 0.00006 0.00006 0.51189 D2 -2.91556 0.00000 0.00000 0.00003 0.00003 -2.91553 D3 -1.15147 0.00000 0.00000 -0.00004 -0.00004 -1.15151 D4 -2.78781 0.00000 0.00000 0.00004 0.00004 -2.78777 D5 0.06798 0.00000 0.00000 0.00001 0.00001 0.06798 D6 1.83207 0.00000 0.00000 -0.00006 -0.00006 1.83201 D7 -0.00400 0.00000 0.00000 -0.00005 -0.00005 -0.00406 D8 3.00303 0.00000 0.00000 -0.00007 -0.00007 3.00296 D9 -2.98916 0.00000 0.00000 -0.00003 -0.00003 -2.98920 D10 0.01787 0.00000 0.00000 -0.00005 -0.00005 0.01782 D11 -0.53471 0.00000 0.00000 0.00001 0.00001 -0.53469 D12 2.58968 0.00000 0.00000 -0.00002 -0.00002 2.58967 D13 2.88145 0.00000 0.00000 0.00004 0.00004 2.88149 D14 -0.27735 0.00000 0.00000 0.00001 0.00001 -0.27734 D15 1.19427 0.00000 0.00000 0.00006 0.00006 1.19432 D16 -1.96453 0.00000 0.00000 0.00003 0.00003 -1.96450 D17 0.89786 0.00001 0.00000 0.00027 0.00027 0.89814 D18 -1.19710 0.00001 0.00000 0.00026 0.00026 -1.19683 D19 3.03621 0.00001 0.00000 0.00027 0.00027 3.03648 D20 0.07318 0.00000 0.00000 -0.00009 -0.00009 0.07309 D21 -3.07344 0.00000 0.00000 -0.00013 -0.00013 -3.07357 D22 -3.05055 0.00000 0.00000 -0.00006 -0.00006 -3.05061 D23 0.08601 0.00000 0.00000 -0.00010 -0.00010 0.08592 D24 -3.11141 0.00000 0.00000 0.00003 0.00003 -3.11138 D25 0.02706 0.00000 0.00000 0.00003 0.00003 0.02709 D26 0.01141 0.00000 0.00000 -0.00001 -0.00001 0.01140 D27 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13331 D28 0.41265 0.00000 0.00000 0.00010 0.00010 0.41275 D29 -3.09146 0.00000 0.00000 0.00005 0.00005 -3.09140 D30 -2.72402 0.00000 0.00000 0.00014 0.00014 -2.72388 D31 0.05506 0.00000 0.00000 0.00009 0.00009 0.05515 D32 -0.00054 0.00000 0.00000 0.00003 0.00003 -0.00051 D33 -3.12884 0.00000 0.00000 0.00002 0.00002 -3.12882 D34 3.13572 0.00000 0.00000 -0.00001 -0.00001 3.13571 D35 0.00742 0.00000 0.00000 -0.00002 -0.00002 0.00740 D36 -0.46921 0.00000 0.00000 -0.00003 -0.00003 -0.46924 D37 2.80840 0.00000 0.00000 -0.00001 -0.00001 2.80839 D38 3.04724 0.00000 0.00000 0.00002 0.00002 3.04726 D39 0.04167 0.00000 0.00000 0.00003 0.00003 0.04170 D40 -1.85566 0.00000 0.00000 -0.00021 -0.00021 -1.85587 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000472 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-1.958546D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4885 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0915 -DE/DX = 0.0 ! ! R6 R(2,15) 1.9438 -DE/DX = 0.0 ! ! R7 R(3,4) 1.488 -DE/DX = 0.0 ! ! R8 R(3,9) 1.3399 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4778 -DE/DX = 0.0 ! ! R10 R(4,10) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.388 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0917 -DE/DX = 0.0 ! ! R13 R(6,12) 1.092 -DE/DX = 0.0 ! ! R14 R(9,18) 1.0812 -DE/DX = 0.0 ! ! R15 R(9,19) 1.0808 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0793 -DE/DX = 0.0 ! ! R17 R(10,17) 1.0793 -DE/DX = 0.0 ! ! R18 R(13,14) 1.4297 -DE/DX = 0.0 ! ! R19 R(13,15) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0601 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.151 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1631 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6167 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.2124 -DE/DX = 0.0 ! ! A6 A(1,2,15) 97.4174 -DE/DX = 0.0 ! ! A7 A(3,2,8) 117.2101 -DE/DX = 0.0 ! ! A8 A(3,2,15) 90.9073 -DE/DX = 0.0 ! ! A9 A(8,2,15) 95.5099 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.3004 -DE/DX = 0.0 ! ! A11 A(2,3,9) 120.6519 -DE/DX = 0.0 ! ! A12 A(4,3,9) 124.0398 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2064 -DE/DX = 0.0 ! ! A14 A(3,4,10) 123.3314 -DE/DX = 0.0 ! ! A15 A(5,4,10) 121.4616 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.2288 -DE/DX = 0.0 ! ! A17 A(4,5,11) 116.4878 -DE/DX = 0.0 ! ! A18 A(6,5,11) 119.9022 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.806 -DE/DX = 0.0 ! ! A20 A(1,6,12) 119.3361 -DE/DX = 0.0 ! ! A21 A(5,6,12) 120.4026 -DE/DX = 0.0 ! ! A22 A(3,9,18) 123.517 -DE/DX = 0.0 ! ! A23 A(3,9,19) 123.4456 -DE/DX = 0.0 ! ! A24 A(18,9,19) 113.0372 -DE/DX = 0.0 ! ! A25 A(4,10,16) 123.6748 -DE/DX = 0.0 ! ! A26 A(4,10,17) 123.41 -DE/DX = 0.0 ! ! A27 A(16,10,17) 112.9114 -DE/DX = 0.0 ! ! A28 A(14,13,15) 128.6215 -DE/DX = 0.0 ! ! A29 A(2,15,13) 119.2233 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 29.3259 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -167.0495 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -65.9743 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -159.7299 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 3.8947 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) 104.9699 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.2294 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 172.0607 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -171.2664 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 1.0236 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -30.6365 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 148.3779 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) 165.0948 -DE/DX = 0.0 ! ! D14 D(8,2,3,9) -15.8909 -DE/DX = 0.0 ! ! D15 D(15,2,3,4) 68.4265 -DE/DX = 0.0 ! ! D16 D(15,2,3,9) -112.5592 -DE/DX = 0.0 ! ! D17 D(1,2,15,13) 51.4437 -DE/DX = 0.0 ! ! D18 D(3,2,15,13) -68.5887 -DE/DX = 0.0 ! ! D19 D(8,2,15,13) 173.9621 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 4.1929 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) -176.095 -DE/DX = 0.0 ! ! D22 D(9,3,4,5) -174.7838 -DE/DX = 0.0 ! ! D23 D(9,3,4,10) 4.9282 -DE/DX = 0.0 ! ! D24 D(2,3,9,18) -178.2706 -DE/DX = 0.0 ! ! D25 D(2,3,9,19) 1.5503 -DE/DX = 0.0 ! ! D26 D(4,3,9,18) 0.654 -DE/DX = 0.0 ! ! D27 D(4,3,9,19) -179.5251 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 23.643 -DE/DX = 0.0 ! ! D29 D(3,4,5,11) -177.1274 -DE/DX = 0.0 ! ! D30 D(10,4,5,6) -156.0749 -DE/DX = 0.0 ! ! D31 D(10,4,5,11) 3.1546 -DE/DX = 0.0 ! ! D32 D(3,4,10,16) -0.031 -DE/DX = 0.0 ! ! D33 D(3,4,10,17) -179.2692 -DE/DX = 0.0 ! ! D34 D(5,4,10,16) 179.6636 -DE/DX = 0.0 ! ! D35 D(5,4,10,17) 0.4254 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) -26.8837 -DE/DX = 0.0 ! ! D37 D(4,5,6,12) 160.9096 -DE/DX = 0.0 ! ! D38 D(11,5,6,1) 174.5941 -DE/DX = 0.0 ! ! D39 D(11,5,6,12) 2.3874 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 17 13:41:54 2017.