Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9656. 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 22-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\S ECOND\EXO\BB_TS_PM6.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 -1.06917 -1.33864 -0.52496 C 0.22378 0.0461 1.49936 C -0.55119 -2.0401 0.53528 H -0.51019 -3.12475 0.53186 C 0.11964 -1.31871 1.57159 H 0.64117 -1.88325 2.34483 H 0.81655 0.6029 2.22678 H -1.40341 -1.8453 -1.43158 C -0.73071 0.8363 0.6928 C -1.43655 0.09207 -0.3837 O 0.75473 -0.80787 -1.25315 S 1.62749 0.01907 -0.44715 C -0.94819 2.13429 0.95502 C -2.36456 0.63958 -1.18193 H -1.64704 2.74702 0.40484 H -2.68329 1.66985 -1.10837 H -0.43512 2.67682 1.73558 H -2.86947 0.09571 -1.96726 O 2.06935 1.36418 -0.56723 Add virtual bond connecting atoms O11 and C1 Dist= 3.84D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3728 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.091 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.4839 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.0343 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3707 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4785 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0854 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.4298 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.0902 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.4869 calculate D2E/DX2 analytically ! ! R12 R(9,13) 1.3419 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.3409 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.4475 calculate D2E/DX2 analytically ! ! R15 R(12,19) 1.4209 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.0801 calculate D2E/DX2 analytically ! ! R17 R(13,17) 1.0802 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.081 calculate D2E/DX2 analytically ! ! R19 R(14,18) 1.0805 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 121.339 calculate D2E/DX2 analytically ! ! A2 A(3,1,10) 120.835 calculate D2E/DX2 analytically ! ! A3 A(3,1,11) 94.0988 calculate D2E/DX2 analytically ! ! A4 A(8,1,10) 116.8083 calculate D2E/DX2 analytically ! ! A5 A(8,1,11) 95.6456 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 90.2573 calculate D2E/DX2 analytically ! ! A7 A(5,2,7) 120.948 calculate D2E/DX2 analytically ! ! A8 A(5,2,9) 120.788 calculate D2E/DX2 analytically ! ! A9 A(7,2,9) 116.2104 calculate D2E/DX2 analytically ! ! A10 A(1,3,4) 121.4951 calculate D2E/DX2 analytically ! ! A11 A(1,3,5) 118.6211 calculate D2E/DX2 analytically ! ! A12 A(4,3,5) 119.2579 calculate D2E/DX2 analytically ! ! A13 A(2,5,3) 119.9887 calculate D2E/DX2 analytically ! ! A14 A(2,5,6) 121.1059 calculate D2E/DX2 analytically ! ! A15 A(3,5,6) 118.5053 calculate D2E/DX2 analytically ! ! A16 A(2,9,10) 115.7148 calculate D2E/DX2 analytically ! ! A17 A(2,9,13) 120.996 calculate D2E/DX2 analytically ! ! A18 A(10,9,13) 123.2747 calculate D2E/DX2 analytically ! ! A19 A(1,10,9) 115.7207 calculate D2E/DX2 analytically ! ! A20 A(1,10,14) 120.5536 calculate D2E/DX2 analytically ! ! A21 A(9,10,14) 123.719 calculate D2E/DX2 analytically ! ! A22 A(1,11,12) 119.3615 calculate D2E/DX2 analytically ! ! A23 A(11,12,19) 132.9423 calculate D2E/DX2 analytically ! ! A24 A(9,13,15) 123.6457 calculate D2E/DX2 analytically ! ! A25 A(9,13,17) 123.3675 calculate D2E/DX2 analytically ! ! A26 A(15,13,17) 112.9852 calculate D2E/DX2 analytically ! ! A27 A(10,14,16) 123.553 calculate D2E/DX2 analytically ! ! A28 A(10,14,18) 123.4036 calculate D2E/DX2 analytically ! ! A29 A(16,14,18) 113.0433 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,4) -3.6417 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) 167.2198 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) 164.4506 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) -24.6879 calculate D2E/DX2 analytically ! ! D5 D(11,1,3,4) -102.797 calculate D2E/DX2 analytically ! ! D6 D(11,1,3,5) 68.0645 calculate D2E/DX2 analytically ! ! D7 D(3,1,10,9) 24.3115 calculate D2E/DX2 analytically ! ! D8 D(3,1,10,14) -154.7838 calculate D2E/DX2 analytically ! ! D9 D(8,1,10,9) -167.0766 calculate D2E/DX2 analytically ! ! D10 D(8,1,10,14) 13.8281 calculate D2E/DX2 analytically ! ! D11 D(11,1,10,9) -70.6177 calculate D2E/DX2 analytically ! ! D12 D(11,1,10,14) 110.287 calculate D2E/DX2 analytically ! ! D13 D(3,1,11,12) -62.5518 calculate D2E/DX2 analytically ! ! D14 D(8,1,11,12) 175.3711 calculate D2E/DX2 analytically ! ! D15 D(10,1,11,12) 58.3928 calculate D2E/DX2 analytically ! ! D16 D(7,2,5,3) -173.8252 calculate D2E/DX2 analytically ! ! D17 D(7,2,5,6) -1.1943 calculate D2E/DX2 analytically ! ! D18 D(9,2,5,3) 23.0877 calculate D2E/DX2 analytically ! ! D19 D(9,2,5,6) -164.2814 calculate D2E/DX2 analytically ! ! D20 D(5,2,9,10) -21.8507 calculate D2E/DX2 analytically ! ! D21 D(5,2,9,13) 156.8081 calculate D2E/DX2 analytically ! ! D22 D(7,2,9,10) 174.2959 calculate D2E/DX2 analytically ! ! D23 D(7,2,9,13) -7.0453 calculate D2E/DX2 analytically ! ! D24 D(1,3,5,2) 0.6094 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) -172.2117 calculate D2E/DX2 analytically ! ! D26 D(4,3,5,2) 171.6794 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) -1.1417 calculate D2E/DX2 analytically ! ! D28 D(2,9,10,1) -1.2253 calculate D2E/DX2 analytically ! ! D29 D(2,9,10,14) 177.838 calculate D2E/DX2 analytically ! ! D30 D(13,9,10,1) -179.8502 calculate D2E/DX2 analytically ! ! D31 D(13,9,10,14) -0.7868 calculate D2E/DX2 analytically ! ! D32 D(2,9,13,15) -178.9312 calculate D2E/DX2 analytically ! ! D33 D(2,9,13,17) 1.5497 calculate D2E/DX2 analytically ! ! D34 D(10,9,13,15) -0.3765 calculate D2E/DX2 analytically ! ! D35 D(10,9,13,17) -179.8956 calculate D2E/DX2 analytically ! ! D36 D(1,10,14,16) 178.7263 calculate D2E/DX2 analytically ! ! D37 D(1,10,14,18) -1.4189 calculate D2E/DX2 analytically ! ! D38 D(9,10,14,16) -0.2937 calculate D2E/DX2 analytically ! ! D39 D(9,10,14,18) 179.561 calculate D2E/DX2 analytically ! ! D40 D(1,11,12,19) -110.3626 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 -1.069173 -1.338641 -0.524964 2 6 0 0.223783 0.046102 1.499356 3 6 0 -0.551185 -2.040095 0.535284 4 1 0 -0.510191 -3.124754 0.531857 5 6 0 0.119639 -1.318712 1.571585 6 1 0 0.641169 -1.883247 2.344832 7 1 0 0.816550 0.602900 2.226781 8 1 0 -1.403413 -1.845298 -1.431584 9 6 0 -0.730708 0.836303 0.692800 10 6 0 -1.436552 0.092070 -0.383697 11 8 0 0.754725 -0.807872 -1.253151 12 16 0 1.627494 0.019073 -0.447145 13 6 0 -0.948191 2.134288 0.955016 14 6 0 -2.364563 0.639580 -1.181926 15 1 0 -1.647042 2.747017 0.404841 16 1 0 -2.683285 1.669853 -1.108372 17 1 0 -0.435115 2.676817 1.735577 18 1 0 -2.869467 0.095713 -1.967258 19 8 0 2.069348 1.364179 -0.567233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.772566 0.000000 3 C 1.372762 2.425331 0.000000 4 H 2.149309 3.395453 1.085439 0.000000 5 C 2.410226 1.370686 1.429797 2.177041 0.000000 6 H 3.384907 2.147424 2.172734 2.480695 1.090231 7 H 3.859745 1.091120 3.423052 4.304464 2.146523 8 H 1.091044 3.849100 2.152396 2.507978 3.408226 9 C 2.515530 1.478514 2.886296 3.970454 2.477790 10 C 1.483866 2.510919 2.484860 3.470496 2.869698 11 O 2.034349 2.930438 2.534221 3.186567 2.939970 12 S 3.020175 2.400000 3.154676 3.925785 2.852817 13 C 3.777064 2.455677 4.214174 5.294188 3.666555 14 C 2.454179 3.773728 3.663033 4.532765 4.193804 15 H 4.229784 3.463075 4.912673 5.982162 4.583951 16 H 3.463634 4.229404 4.583794 5.513705 4.895924 17 H 4.651449 2.722243 4.868617 5.925606 4.037189 18 H 2.716366 4.646296 4.024776 4.709901 4.843425 19 O 4.142142 3.068261 4.435292 5.292687 3.946367 6 7 8 9 10 6 H 0.000000 7 H 2.495120 0.000000 8 H 4.294540 4.930065 0.000000 9 C 3.465142 2.191251 3.486621 0.000000 10 C 3.957736 3.485974 2.202853 1.486924 0.000000 11 O 3.756968 3.755533 2.401177 2.948991 2.523399 12 S 3.519488 2.854534 3.692072 2.743803 3.065572 13 C 4.538529 2.660234 4.662638 1.341947 2.490242 14 C 5.276088 4.662629 2.675959 2.494550 1.340948 15 H 5.517139 3.739785 4.951885 2.138555 2.777560 16 H 5.966668 4.950806 3.754840 2.784167 2.137498 17 H 4.724803 2.471655 5.605179 2.135943 3.489286 18 H 5.902116 5.606596 2.490740 3.492660 2.135632 19 O 4.589727 3.155244 4.807069 3.115550 3.734070 11 12 13 14 15 11 O 0.000000 12 S 1.447484 0.000000 13 C 4.053669 3.615846 0.000000 14 C 3.439498 4.106270 2.967622 0.000000 15 H 4.599419 4.346279 1.080057 2.733854 0.000000 16 H 4.240282 4.663165 2.735657 1.080952 2.126945 17 H 4.742496 4.010266 1.080213 4.047830 1.801264 18 H 3.802786 4.747555 4.048058 1.080493 3.761727 19 O 2.629928 1.420903 3.466389 4.534585 4.082735 16 17 18 19 16 H 0.000000 17 H 3.762485 0.000000 18 H 1.802849 5.128270 0.000000 19 O 4.793098 3.646682 5.287813 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 -1.069172 -1.338642 -0.524964 2 6 0 0.223783 0.046102 1.499356 3 6 0 -0.551184 -2.040095 0.535284 4 1 0 -0.510189 -3.124754 0.531857 5 6 0 0.119640 -1.318712 1.571585 6 1 0 0.641170 -1.883246 2.344832 7 1 0 0.816550 0.602901 2.226781 8 1 0 -1.403412 -1.845299 -1.431584 9 6 0 -0.730709 0.836303 0.692800 10 6 0 -1.436552 0.092069 -0.383697 11 8 0 0.754726 -0.807871 -1.253151 12 16 0 1.627494 0.019074 -0.447145 13 6 0 -0.948192 2.134287 0.955016 14 6 0 -2.364563 0.639578 -1.181926 15 1 0 -1.647044 2.747016 0.404841 16 1 0 -2.683286 1.669851 -1.108372 17 1 0 -0.435117 2.676817 1.735577 18 1 0 -2.869467 0.095711 -1.967258 19 8 0 2.069347 1.364181 -0.567233 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2947109 1.0799045 0.9233463 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 348.4696853434 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=1902581. 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) = 0.761093700214E-02 A.U. after 21 cycles NFock= 20 Conv=0.77D-08 -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 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=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.13D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.00D-04 Max=4.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.50D-05 Max=9.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.15D-05 Max=2.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.78D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.07D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.80D-07 Max=5.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.26D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.38D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.90D-09 Max=4.03D-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 -- -1.17263 -1.10795 -1.07991 -1.01435 -0.99069 Alpha occ. eigenvalues -- -0.90096 -0.84468 -0.77010 -0.74239 -0.71748 Alpha occ. eigenvalues -- -0.63226 -0.60643 -0.59785 -0.58212 -0.54337 Alpha occ. eigenvalues -- -0.53854 -0.52653 -0.52218 -0.50947 -0.48988 Alpha occ. eigenvalues -- -0.47340 -0.45271 -0.44092 -0.43340 -0.42696 Alpha occ. eigenvalues -- -0.40180 -0.37394 -0.34685 -0.31179 Alpha virt. eigenvalues -- -0.03097 -0.01235 0.02303 0.02987 0.04336 Alpha virt. eigenvalues -- 0.08717 0.10625 0.13676 0.13861 0.15259 Alpha virt. eigenvalues -- 0.16562 0.17882 0.19101 0.19700 0.20780 Alpha virt. eigenvalues -- 0.21249 0.21376 0.21601 0.21985 0.22403 Alpha virt. eigenvalues -- 0.22692 0.22770 0.23795 0.28811 0.29744 Alpha virt. eigenvalues -- 0.30225 0.31016 0.33872 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.941314 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.302345 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.299209 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.837514 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.033468 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861313 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.834711 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854086 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.946296 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.997920 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.606519 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.836747 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.349823 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.331655 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840541 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840256 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.839613 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842548 19 O 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 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 O 0.000000 12 S 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.604121 Mulliken charges: 1 1 C 0.058686 2 C -0.302345 3 C -0.299209 4 H 0.162486 5 C -0.033468 6 H 0.138687 7 H 0.165289 8 H 0.145914 9 C 0.053704 10 C 0.002080 11 O -0.606519 12 S 1.163253 13 C -0.349823 14 C -0.331655 15 H 0.159459 16 H 0.159744 17 H 0.160387 18 H 0.157452 19 O -0.604121 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.204600 2 C -0.137057 3 C -0.136723 5 C 0.105219 9 C 0.053704 10 C 0.002080 11 O -0.606519 12 S 1.163253 13 C -0.029977 14 C -0.014459 19 O -0.604121 APT charges: 1 1 C 0.058686 2 C -0.302345 3 C -0.299209 4 H 0.162486 5 C -0.033468 6 H 0.138687 7 H 0.165289 8 H 0.145914 9 C 0.053704 10 C 0.002080 11 O -0.606519 12 S 1.163253 13 C -0.349823 14 C -0.331655 15 H 0.159459 16 H 0.159744 17 H 0.160387 18 H 0.157452 19 O -0.604121 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.204600 2 C -0.137057 3 C -0.136723 5 C 0.105219 9 C 0.053704 10 C 0.002080 11 O -0.606519 12 S 1.163253 13 C -0.029977 14 C -0.014459 19 O -0.604121 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5610 Y= -0.8968 Z= 1.5254 Tot= 1.8563 N-N= 3.484696853434D+02 E-N=-6.252780154265D+02 KE=-3.454301434113D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 65.930 17.480 120.911 24.304 4.892 70.464 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 -0.009117375 -0.002658909 0.003659686 2 6 -0.003992267 0.000119484 0.005540057 3 6 0.000005097 -0.000030385 -0.000001886 4 1 -0.000001825 0.000013548 0.000004719 5 6 -0.000010273 -0.000066490 0.000019506 6 1 0.000000428 -0.000006014 -0.000006372 7 1 0.000016694 0.000024153 0.000010147 8 1 0.000006668 -0.000001977 -0.000023295 9 6 -0.000010651 0.000025340 0.000007033 10 6 -0.000009949 -0.000003663 -0.000017641 11 8 0.009113002 0.002645647 -0.003639460 12 16 0.004022009 -0.000024482 -0.005568817 13 6 -0.000024604 -0.000000710 0.000015389 14 6 -0.000007601 0.000011719 0.000002987 15 1 0.000005901 0.000000308 -0.000005971 16 1 0.000006705 0.000000017 -0.000003513 17 1 0.000009980 0.000003080 -0.000001372 18 1 0.000000039 -0.000002400 -0.000001180 19 8 -0.000011978 -0.000048266 0.000009985 ------------------------------------------------------------------- Cartesian Forces: Max 0.009117375 RMS 0.002296939 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018568988 RMS 0.003238922 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 --- -0.01819 0.00167 0.00648 0.01044 0.01184 Eigenvalues --- 0.01683 0.01816 0.01930 0.01993 0.02093 Eigenvalues --- 0.02324 0.02850 0.03412 0.03980 0.04440 Eigenvalues --- 0.04532 0.06560 0.07858 0.08089 0.08540 Eigenvalues --- 0.08596 0.10178 0.10478 0.10686 0.10807 Eigenvalues --- 0.10935 0.13693 0.14383 0.14899 0.15622 Eigenvalues --- 0.17931 0.18809 0.26032 0.26386 0.26849 Eigenvalues --- 0.26899 0.27291 0.27932 0.27990 0.28055 Eigenvalues --- 0.31822 0.36990 0.37481 0.39330 0.45972 Eigenvalues --- 0.50314 0.58106 0.61045 0.72916 0.75594 Eigenvalues --- 0.77290 Eigenvectors required to have negative eigenvalues: R4 D20 D18 D4 D7 1 -0.76208 -0.22233 0.21681 -0.21082 0.18893 D21 D19 D3 D8 R14 1 -0.18726 0.18543 -0.17047 0.15826 0.12259 RFO step: Lambda0=6.785118155D-03 Lambda=-2.32215064D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.829 Iteration 1 RMS(Cart)= 0.05361071 RMS(Int)= 0.00816683 Iteration 2 RMS(Cart)= 0.01173105 RMS(Int)= 0.00077100 Iteration 3 RMS(Cart)= 0.00002547 RMS(Int)= 0.00077085 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59414 0.00108 0.00000 0.03415 0.03411 2.62826 R2 2.06177 0.00002 0.00000 0.00010 0.00010 2.06187 R3 2.80410 0.00068 0.00000 0.00885 0.00883 2.81293 R4 3.84436 0.01573 0.00000 -0.27026 -0.27026 3.57410 R5 2.59022 -0.00006 0.00000 0.02680 0.02686 2.61708 R6 2.06192 0.00003 0.00000 -0.00162 -0.00162 2.06030 R7 2.79399 0.00053 0.00000 0.00145 0.00145 2.79544 R8 2.05118 -0.00001 0.00000 -0.00193 -0.00193 2.04925 R9 2.70192 0.00092 0.00000 -0.03395 -0.03392 2.66800 R10 2.06024 0.00000 0.00000 0.00052 0.00052 2.06076 R11 2.80988 0.00129 0.00000 0.00017 0.00014 2.81002 R12 2.53591 0.00001 0.00000 -0.00126 -0.00126 2.53465 R13 2.53402 0.00001 0.00000 -0.00194 -0.00194 2.53209 R14 2.73535 -0.00072 0.00000 0.03856 0.03856 2.77391 R15 2.68512 -0.00005 0.00000 0.00900 0.00900 2.69412 R16 2.04101 0.00000 0.00000 -0.00094 -0.00094 2.04007 R17 2.04131 0.00001 0.00000 -0.00045 -0.00045 2.04086 R18 2.04270 0.00000 0.00000 0.00118 0.00118 2.04388 R19 2.04184 0.00000 0.00000 0.00020 0.00020 2.04204 A1 2.11777 0.00075 0.00000 -0.00163 -0.00251 2.11525 A2 2.10897 -0.00245 0.00000 -0.02784 -0.03151 2.07746 A3 1.64233 0.00484 0.00000 0.03825 0.03937 1.68170 A4 2.03869 0.00124 0.00000 0.00964 0.00845 2.04714 A5 1.66933 -0.00668 0.00000 -0.00900 -0.00946 1.65987 A6 1.57529 0.00398 0.00000 0.06867 0.06956 1.64485 A7 2.11094 0.00057 0.00000 -0.00654 -0.00749 2.10345 A8 2.10815 -0.00086 0.00000 -0.02196 -0.02520 2.08295 A9 2.02825 0.00047 0.00000 0.00167 0.00057 2.02882 A10 2.12049 -0.00106 0.00000 -0.01016 -0.00933 2.11116 A11 2.07033 0.00167 0.00000 -0.01175 -0.01358 2.05675 A12 2.08144 -0.00036 0.00000 0.01899 0.01976 2.10120 A13 2.09420 0.00029 0.00000 -0.00497 -0.00665 2.08755 A14 2.11370 0.00000 0.00000 -0.00993 -0.00912 2.10457 A15 2.06831 -0.00014 0.00000 0.01367 0.01448 2.08278 A16 2.01960 0.00065 0.00000 -0.00951 -0.01112 2.00848 A17 2.11178 -0.00035 0.00000 0.00775 0.00855 2.12033 A18 2.15155 -0.00033 0.00000 0.00184 0.00264 2.15419 A19 2.01971 0.00095 0.00000 -0.00881 -0.01043 2.00928 A20 2.10406 -0.00043 0.00000 0.00176 0.00256 2.10662 A21 2.15930 -0.00054 0.00000 0.00709 0.00789 2.16719 A22 2.08325 0.01857 0.00000 0.02875 0.02875 2.11201 A23 2.32028 0.00002 0.00000 -0.03590 -0.03590 2.28438 A24 2.15802 0.00000 0.00000 0.00071 0.00071 2.15873 A25 2.15317 0.00000 0.00000 -0.00128 -0.00128 2.15189 A26 1.97196 0.00000 0.00000 0.00056 0.00056 1.97253 A27 2.15641 0.00000 0.00000 -0.00254 -0.00254 2.15386 A28 2.15380 0.00000 0.00000 0.00195 0.00195 2.15575 A29 1.97298 0.00000 0.00000 0.00059 0.00059 1.97357 D1 -0.06356 0.00051 0.00000 0.00298 0.00259 -0.06097 D2 2.91854 0.00236 0.00000 -0.01647 -0.01672 2.90181 D3 2.87020 -0.00205 0.00000 -0.11059 -0.10999 2.76021 D4 -0.43089 -0.00020 0.00000 -0.13004 -0.12931 -0.56019 D5 -1.79415 0.00525 0.00000 -0.01013 -0.01055 -1.80470 D6 1.18795 0.00711 0.00000 -0.02958 -0.02987 1.15808 D7 0.42432 0.00029 0.00000 0.11165 0.11079 0.53510 D8 -2.70149 0.00157 0.00000 0.10939 0.10866 -2.59283 D9 -2.91604 -0.00220 0.00000 0.00199 0.00153 -2.91451 D10 0.24135 -0.00092 0.00000 -0.00027 -0.00059 0.24075 D11 -1.23251 -0.00760 0.00000 0.02744 0.02791 -1.20460 D12 1.92487 -0.00632 0.00000 0.02517 0.02578 1.95066 D13 -1.09174 0.00035 0.00000 -0.05174 -0.05238 -1.14412 D14 3.06080 -0.00021 0.00000 -0.05494 -0.05489 3.00592 D15 1.01915 -0.00154 0.00000 -0.07192 -0.07134 0.94781 D16 -3.03382 -0.00059 0.00000 -0.00169 -0.00147 -3.03529 D17 -0.02084 0.00079 0.00000 -0.01199 -0.01171 -0.03256 D18 0.40296 -0.00139 0.00000 0.10586 0.10544 0.50840 D19 -2.86725 0.00000 0.00000 0.09556 0.09520 -2.77205 D20 -0.38137 0.00156 0.00000 -0.11574 -0.11534 -0.49671 D21 2.73682 0.00035 0.00000 -0.11249 -0.11226 2.62456 D22 3.04204 0.00077 0.00000 -0.01197 -0.01181 3.03023 D23 -0.12296 -0.00044 0.00000 -0.00872 -0.00873 -0.13169 D24 0.01064 0.00089 0.00000 0.02051 0.02054 0.03117 D25 -3.00566 -0.00047 0.00000 0.03223 0.03236 -2.97330 D26 2.99637 0.00263 0.00000 -0.00114 -0.00135 2.99502 D27 -0.01993 0.00127 0.00000 0.01058 0.01047 -0.00946 D28 -0.02139 -0.00131 0.00000 0.00901 0.00892 -0.01247 D29 3.10386 -0.00263 0.00000 0.01129 0.01106 3.11492 D30 -3.13898 -0.00006 0.00000 0.00559 0.00568 -3.13330 D31 -0.01373 -0.00139 0.00000 0.00788 0.00783 -0.00590 D32 -3.12294 0.00064 0.00000 -0.00506 -0.00497 -3.12791 D33 0.02705 0.00065 0.00000 -0.00384 -0.00375 0.02330 D34 -0.00657 -0.00065 0.00000 -0.00171 -0.00180 -0.00837 D35 -3.13977 -0.00064 0.00000 -0.00048 -0.00058 -3.14035 D36 3.11936 -0.00068 0.00000 0.00030 0.00022 3.11959 D37 -0.02477 -0.00069 0.00000 0.00205 0.00197 -0.02279 D38 -0.00513 0.00069 0.00000 -0.00200 -0.00193 -0.00705 D39 3.13393 0.00069 0.00000 -0.00025 -0.00018 3.13375 D40 -1.92619 0.00000 0.00000 0.10960 0.10960 -1.81659 Item Value Threshold Converged? Maximum Force 0.018569 0.000450 NO RMS Force 0.003239 0.000300 NO Maximum Displacement 0.179573 0.001800 NO RMS Displacement 0.055832 0.001200 NO Predicted change in Energy= 2.765809D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.991243 -1.312466 -0.564381 2 6 0 0.276908 0.053715 1.452060 3 6 0 -0.565944 -2.025240 0.551611 4 1 0 -0.592116 -3.109264 0.564480 5 6 0 0.101757 -1.314752 1.572731 6 1 0 0.583883 -1.866752 2.380228 7 1 0 0.874759 0.601748 2.180691 8 1 0 -1.308387 -1.823933 -1.474496 9 6 0 -0.710781 0.846346 0.687547 10 6 0 -1.406208 0.107524 -0.399510 11 8 0 0.734334 -0.880294 -1.206845 12 16 0 1.626699 0.000613 -0.443705 13 6 0 -0.961984 2.129439 0.986876 14 6 0 -2.353748 0.638822 -1.183912 15 1 0 -1.683200 2.736810 0.461142 16 1 0 -2.702417 1.658287 -1.089454 17 1 0 -0.454799 2.664327 1.776185 18 1 0 -2.847478 0.093959 -1.975779 19 8 0 1.983788 1.366388 -0.642871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.746031 0.000000 3 C 1.390814 2.417284 0.000000 4 H 2.159193 3.398152 1.084416 0.000000 5 C 2.400396 1.384898 1.411845 2.172166 0.000000 6 H 3.385111 2.154977 2.165886 2.494745 1.090505 7 H 3.831658 1.090262 3.410366 4.305284 2.154094 8 H 1.091095 3.821446 2.167223 2.514467 3.396081 9 C 2.511265 1.479281 2.878449 3.959303 2.472674 10 C 1.488540 2.502815 2.481806 3.455395 2.861217 11 O 1.891335 2.855063 2.468561 3.140919 2.883566 12 S 2.931273 2.327806 3.146811 3.951065 2.849851 13 C 3.775442 2.461682 4.196148 5.268703 3.652016 14 C 2.459220 3.769754 3.647672 4.495372 4.176725 15 H 4.234046 3.467411 4.892195 5.947918 4.564741 16 H 3.468313 4.232058 4.563549 5.469773 4.877456 17 H 4.645525 2.730522 4.848090 5.900970 4.022962 18 H 2.723175 4.638262 4.010498 4.669069 4.824352 19 O 4.004151 3.004211 4.408068 5.303248 3.954674 6 7 8 9 10 6 H 0.000000 7 H 2.493575 0.000000 8 H 4.294347 4.900046 0.000000 9 C 3.449960 2.191631 3.487400 0.000000 10 C 3.947806 3.479153 2.212621 1.487000 0.000000 11 O 3.723282 3.700212 2.266010 2.942510 2.491886 12 S 3.542474 2.795395 3.606415 2.731082 3.035113 13 C 4.505627 2.670704 4.669850 1.341278 2.491493 14 C 5.254586 4.663174 2.691167 2.498953 1.339924 15 H 5.478626 3.749466 4.968658 2.137922 2.780394 16 H 5.938380 4.960475 3.770601 2.789909 2.135660 17 H 4.687687 2.487083 5.607140 2.134412 3.489422 18 H 5.881617 5.602601 2.509660 3.496407 2.135899 19 O 4.642420 3.128438 4.659202 3.049779 3.624367 11 12 13 14 15 11 O 0.000000 12 S 1.467888 0.000000 13 C 4.092480 3.644138 0.000000 14 C 3.441582 4.098680 2.978467 0.000000 15 H 4.659409 4.388731 1.079560 2.749072 0.000000 16 H 4.274275 4.680397 2.749952 1.081574 2.146244 17 H 4.782974 4.044245 1.079977 4.058430 1.800989 18 H 3.790752 4.730140 4.059013 1.080600 3.778729 19 O 2.631878 1.425665 3.451940 4.431286 4.067395 16 17 18 19 16 H 0.000000 17 H 3.778331 0.000000 18 H 1.803812 5.138963 0.000000 19 O 4.716477 3.671945 5.170769 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 -0.875623 -1.388429 -0.557434 2 6 0 0.258102 0.091130 1.459063 3 6 0 -0.403787 -2.056111 0.567703 4 1 0 -0.341430 -3.138527 0.588824 5 6 0 0.194230 -1.286185 1.588925 6 1 0 0.712401 -1.791177 2.404820 7 1 0 0.802465 0.691363 2.188488 8 1 0 -1.141549 -1.930556 -1.466209 9 6 0 -0.783973 0.794912 0.679933 10 6 0 -1.406703 -0.005987 -0.407238 11 8 0 0.814709 -0.821187 -1.188436 12 16 0 1.625079 0.135121 -0.424582 13 6 0 -1.141897 2.055260 0.967054 14 6 0 -2.387233 0.440483 -1.203868 15 1 0 -1.905461 2.597887 0.430421 16 1 0 -2.818873 1.428673 -1.120379 17 1 0 -0.687377 2.635411 1.756476 18 1 0 -2.827505 -0.148525 -1.995655 19 8 0 1.871212 1.524072 -0.631352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2945357 1.1035894 0.9390335 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.7818672665 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\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\BB_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999146 0.006944 0.002453 -0.040670 Ang= 4.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.964363930763E-02 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000771676 0.002445401 -0.002963709 2 6 0.001014814 0.003900160 -0.000356849 3 6 0.003560944 -0.001859810 0.004928824 4 1 -0.000242529 -0.000012430 0.000335172 5 6 -0.000824541 -0.004858843 -0.001851211 6 1 -0.000314673 -0.000017967 0.000082293 7 1 0.000021536 0.000050241 0.000132288 8 1 -0.000784673 -0.000412967 -0.000198147 9 6 -0.000329613 0.000302449 -0.000087247 10 6 -0.000763271 0.001019719 -0.000688660 11 8 -0.002585061 -0.002673200 -0.003326707 12 16 0.001673985 0.001772043 0.003909186 13 6 0.000026927 -0.000083434 -0.000166558 14 6 0.000148412 -0.000034051 0.000176313 15 1 0.000056107 0.000012527 -0.000033027 16 1 0.000034529 0.000013759 -0.000021103 17 1 -0.000015620 -0.000022152 -0.000003820 18 1 -0.000001198 -0.000001017 0.000011049 19 8 0.000095602 0.000459574 0.000121912 ------------------------------------------------------------------- Cartesian Forces: Max 0.004928824 RMS 0.001620887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005384712 RMS 0.001130343 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 --- -0.04096 0.00172 0.00756 0.01063 0.01269 Eigenvalues --- 0.01688 0.01816 0.01930 0.01992 0.02109 Eigenvalues --- 0.02329 0.02847 0.03411 0.04065 0.04439 Eigenvalues --- 0.04542 0.06552 0.07847 0.08115 0.08539 Eigenvalues --- 0.08596 0.10163 0.10451 0.10684 0.10803 Eigenvalues --- 0.10914 0.13656 0.14380 0.14898 0.15605 Eigenvalues --- 0.17926 0.18781 0.26032 0.26387 0.26849 Eigenvalues --- 0.26899 0.27288 0.27932 0.27985 0.28055 Eigenvalues --- 0.31789 0.36948 0.37445 0.39326 0.45963 Eigenvalues --- 0.50315 0.58038 0.60991 0.72919 0.75594 Eigenvalues --- 0.77290 Eigenvectors required to have negative eigenvalues: R4 D20 D18 D4 D19 1 -0.76335 -0.21335 0.20622 -0.19295 0.18316 D21 D7 D3 R14 D8 1 -0.17665 0.16980 -0.16542 0.15501 0.14292 RFO step: Lambda0=2.035476660D-04 Lambda=-4.20290409D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01672470 RMS(Int)= 0.00025433 Iteration 2 RMS(Cart)= 0.00042770 RMS(Int)= 0.00002468 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00002468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62826 0.00471 0.00000 0.00287 0.00287 2.63113 R2 2.06187 0.00059 0.00000 0.00141 0.00141 2.06329 R3 2.81293 0.00091 0.00000 -0.00126 -0.00126 2.81167 R4 3.57410 -0.00108 0.00000 0.05477 0.05477 3.62887 R5 2.61708 0.00417 0.00000 0.00342 0.00342 2.62050 R6 2.06030 0.00013 0.00000 0.00031 0.00031 2.06061 R7 2.79544 0.00059 0.00000 0.00025 0.00025 2.79569 R8 2.04925 0.00002 0.00000 -0.00012 -0.00012 2.04913 R9 2.66800 -0.00220 0.00000 -0.00264 -0.00264 2.66536 R10 2.06076 -0.00007 0.00000 -0.00013 -0.00013 2.06062 R11 2.81002 0.00001 0.00000 0.00010 0.00009 2.81012 R12 2.53465 -0.00015 0.00000 0.00011 0.00011 2.53475 R13 2.53209 -0.00023 0.00000 -0.00001 -0.00001 2.53208 R14 2.77391 0.00451 0.00000 0.00482 0.00482 2.77873 R15 2.69412 0.00045 0.00000 0.00106 0.00106 2.69518 R16 2.04007 -0.00001 0.00000 0.00008 0.00008 2.04015 R17 2.04086 -0.00002 0.00000 0.00012 0.00012 2.04098 R18 2.04388 0.00000 0.00000 -0.00006 -0.00006 2.04382 R19 2.04204 -0.00001 0.00000 0.00000 0.00000 2.04204 A1 2.11525 0.00004 0.00000 -0.00344 -0.00343 2.11183 A2 2.07746 0.00066 0.00000 0.00799 0.00791 2.08537 A3 1.68170 -0.00157 0.00000 -0.00562 -0.00557 1.67614 A4 2.04714 -0.00059 0.00000 -0.00207 -0.00204 2.04511 A5 1.65987 0.00147 0.00000 0.00993 0.00992 1.66979 A6 1.64485 -0.00024 0.00000 -0.01242 -0.01238 1.63247 A7 2.10345 -0.00011 0.00000 -0.00063 -0.00063 2.10282 A8 2.08295 0.00023 0.00000 0.00458 0.00450 2.08745 A9 2.02882 -0.00009 0.00000 0.00027 0.00027 2.02909 A10 2.11116 0.00065 0.00000 0.00088 0.00086 2.11201 A11 2.05675 -0.00082 0.00000 0.00157 0.00147 2.05822 A12 2.10120 0.00018 0.00000 0.00038 0.00036 2.10156 A13 2.08755 0.00019 0.00000 0.00221 0.00214 2.08969 A14 2.10457 0.00000 0.00000 -0.00147 -0.00146 2.10311 A15 2.08278 -0.00016 0.00000 0.00053 0.00054 2.08332 A16 2.00848 0.00015 0.00000 0.00298 0.00291 2.01139 A17 2.12033 0.00005 0.00000 -0.00156 -0.00153 2.11880 A18 2.15419 -0.00019 0.00000 -0.00138 -0.00135 2.15283 A19 2.00928 -0.00016 0.00000 0.00063 0.00056 2.00984 A20 2.10662 0.00018 0.00000 0.00018 0.00022 2.10684 A21 2.16719 -0.00002 0.00000 -0.00083 -0.00080 2.16640 A22 2.11201 -0.00538 0.00000 -0.01674 -0.01674 2.09527 A23 2.28438 0.00037 0.00000 -0.00270 -0.00270 2.28168 A24 2.15873 0.00001 0.00000 0.00004 0.00004 2.15877 A25 2.15189 -0.00001 0.00000 0.00001 0.00001 2.15191 A26 1.97253 0.00000 0.00000 -0.00006 -0.00006 1.97247 A27 2.15386 -0.00001 0.00000 0.00010 0.00010 2.15397 A28 2.15575 0.00000 0.00000 -0.00012 -0.00012 2.15563 A29 1.97357 0.00001 0.00000 0.00001 0.00001 1.97358 D1 -0.06097 -0.00008 0.00000 -0.00220 -0.00220 -0.06316 D2 2.90181 0.00001 0.00000 0.01563 0.01565 2.91746 D3 2.76021 0.00022 0.00000 0.00639 0.00642 2.76663 D4 -0.56019 0.00030 0.00000 0.02423 0.02426 -0.53594 D5 -1.80470 -0.00084 0.00000 -0.00970 -0.00971 -1.81441 D6 1.15808 -0.00075 0.00000 0.00814 0.00813 1.16621 D7 0.53510 -0.00030 0.00000 -0.01898 -0.01901 0.51609 D8 -2.59283 -0.00046 0.00000 -0.01731 -0.01734 -2.61017 D9 -2.91451 0.00009 0.00000 -0.01107 -0.01107 -2.92558 D10 0.24075 -0.00007 0.00000 -0.00940 -0.00940 0.23135 D11 -1.20460 0.00154 0.00000 -0.00670 -0.00668 -1.21128 D12 1.95066 0.00138 0.00000 -0.00503 -0.00500 1.94565 D13 -1.14412 0.00066 0.00000 0.03338 0.03336 -1.11076 D14 3.00592 0.00062 0.00000 0.03602 0.03600 3.04192 D15 0.94781 0.00106 0.00000 0.03855 0.03858 0.98639 D16 -3.03529 -0.00012 0.00000 -0.00482 -0.00482 -3.04011 D17 -0.03256 0.00009 0.00000 0.00585 0.00585 -0.02671 D18 0.50840 -0.00019 0.00000 -0.01679 -0.01679 0.49161 D19 -2.77205 0.00001 0.00000 -0.00612 -0.00612 -2.77817 D20 -0.49671 -0.00003 0.00000 0.02059 0.02059 -0.47612 D21 2.62456 0.00022 0.00000 0.02255 0.02255 2.64711 D22 3.03023 -0.00009 0.00000 0.00937 0.00937 3.03960 D23 -0.13169 0.00015 0.00000 0.01133 0.01133 -0.12036 D24 0.03117 -0.00008 0.00000 -0.00683 -0.00682 0.02435 D25 -2.97330 -0.00030 0.00000 -0.01720 -0.01721 -2.99051 D26 2.99502 0.00005 0.00000 0.01095 0.01096 3.00598 D27 -0.00946 -0.00016 0.00000 0.00057 0.00057 -0.00888 D28 -0.01247 0.00032 0.00000 -0.00247 -0.00247 -0.01494 D29 3.11492 0.00048 0.00000 -0.00420 -0.00420 3.11072 D30 -3.13330 0.00006 0.00000 -0.00447 -0.00447 -3.13777 D31 -0.00590 0.00022 0.00000 -0.00620 -0.00620 -0.01210 D32 -3.12791 -0.00019 0.00000 -0.00279 -0.00278 -3.13069 D33 0.02330 -0.00015 0.00000 -0.00162 -0.00162 0.02169 D34 -0.00837 0.00008 0.00000 -0.00061 -0.00062 -0.00899 D35 -3.14035 0.00012 0.00000 0.00056 0.00055 -3.13980 D36 3.11959 0.00012 0.00000 0.00034 0.00034 3.11993 D37 -0.02279 0.00009 0.00000 -0.00123 -0.00123 -0.02402 D38 -0.00705 -0.00005 0.00000 0.00216 0.00216 -0.00489 D39 3.13375 -0.00008 0.00000 0.00059 0.00059 3.13434 D40 -1.81659 0.00026 0.00000 -0.02581 -0.02581 -1.84240 Item Value Threshold Converged? Maximum Force 0.005385 0.000450 NO RMS Force 0.001130 0.000300 NO Maximum Displacement 0.091316 0.001800 NO RMS Displacement 0.016720 0.001200 NO Predicted change in Energy=-1.094211D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.003946 -1.315116 -0.560953 2 6 0 0.271465 0.055537 1.454004 3 6 0 -0.554841 -2.029240 0.546712 4 1 0 -0.577623 -3.113280 0.559259 5 6 0 0.110838 -1.317262 1.566186 6 1 0 0.596174 -1.867147 2.373108 7 1 0 0.864725 0.604674 2.185797 8 1 0 -1.334906 -1.829627 -1.465313 9 6 0 -0.714098 0.846156 0.684420 10 6 0 -1.413817 0.105993 -0.399032 11 8 0 0.738424 -0.860490 -1.228098 12 16 0 1.632383 -0.007154 -0.431325 13 6 0 -0.958769 2.132400 0.975776 14 6 0 -2.362650 0.637973 -1.181398 15 1 0 -1.676103 2.740529 0.445540 16 1 0 -2.707576 1.658858 -1.088929 17 1 0 -0.448890 2.669614 1.761850 18 1 0 -2.860269 0.092569 -1.970456 19 8 0 2.003303 1.360288 -0.594549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.750530 0.000000 3 C 1.392333 2.419143 0.000000 4 H 2.161023 3.400430 1.084353 0.000000 5 C 2.401556 1.386709 1.410450 2.171075 0.000000 6 H 3.387305 2.155668 2.164909 2.494132 1.090434 7 H 3.836947 1.090427 3.411637 4.306876 2.155481 8 H 1.091844 3.828405 2.167162 2.513988 3.397453 9 C 2.511187 1.479416 2.883093 3.963764 2.477581 10 C 1.487872 2.505287 2.488271 3.461396 2.865713 11 O 1.920317 2.872426 2.487662 3.162544 2.900091 12 S 2.945810 2.326046 3.135177 3.938706 2.832231 13 C 3.774777 2.460800 4.203153 5.275976 3.659619 14 C 2.458777 3.771357 3.656304 4.504232 4.182141 15 H 4.232385 3.466872 4.900833 5.957070 4.573257 16 H 3.467799 4.232236 4.572926 5.479646 4.883685 17 H 4.645597 2.728933 4.854586 5.908017 4.030726 18 H 2.722905 4.640695 4.019105 4.678397 4.829383 19 O 4.025228 2.982986 4.397212 5.292000 3.926763 6 7 8 9 10 6 H 0.000000 7 H 2.493412 0.000000 8 H 4.296970 4.908646 0.000000 9 C 3.454055 2.192061 3.488061 0.000000 10 C 3.951975 3.481635 2.211290 1.487050 0.000000 11 O 3.741962 3.717168 2.300911 2.946216 2.500716 12 S 3.521100 2.795166 3.632540 2.734775 3.048471 13 C 4.512955 2.668938 4.668838 1.341334 2.490681 14 C 5.259731 4.664232 2.688106 2.498467 1.339919 15 H 5.487207 3.747824 4.965290 2.138029 2.779007 16 H 5.944171 4.959482 3.767680 2.789122 2.135687 17 H 4.695529 2.483806 5.607386 2.134523 3.488933 18 H 5.886767 5.604665 2.505342 3.496042 2.135832 19 O 4.604708 3.098004 4.698662 3.047024 3.645297 11 12 13 14 15 11 O 0.000000 12 S 1.470440 0.000000 13 C 4.085941 3.643033 0.000000 14 C 3.444449 4.115712 2.976171 0.000000 15 H 4.647403 4.389161 1.079602 2.745727 0.000000 16 H 4.270994 4.695026 2.746920 1.081541 2.142089 17 H 4.776101 4.038167 1.080041 4.056200 1.801043 18 H 3.796051 4.750031 4.056710 1.080603 3.775047 19 O 2.633090 1.426226 3.440341 4.464043 4.065081 16 17 18 19 16 H 0.000000 17 H 3.774948 0.000000 18 H 1.803792 5.136733 0.000000 19 O 4.746149 3.644201 5.211004 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 -0.901408 -1.396141 -0.527216 2 6 0 0.272176 0.110055 1.452554 3 6 0 -0.390736 -2.050861 0.590437 4 1 0 -0.327145 -3.132843 0.623485 5 6 0 0.221888 -1.268747 1.591616 6 1 0 0.753930 -1.762696 2.405246 7 1 0 0.823957 0.718576 2.169680 8 1 0 -1.195443 -1.952645 -1.419387 9 6 0 -0.777440 0.804921 0.675290 10 6 0 -1.422111 -0.009220 -0.389083 11 8 0 0.795520 -0.817506 -1.215136 12 16 0 1.623208 0.119332 -0.440887 13 6 0 -1.122018 2.073043 0.944189 14 6 0 -2.414613 0.430542 -1.174533 15 1 0 -1.888406 2.611946 0.407745 16 1 0 -2.839130 1.422399 -1.098789 17 1 0 -0.652101 2.664105 1.716403 18 1 0 -2.871674 -0.167766 -1.949662 19 8 0 1.883261 1.508514 -0.632373 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2982038 1.0996670 0.9350262 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5369827098 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\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\BB_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.004544 -0.005721 0.001491 Ang= 0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.954506433806E-02 A.U. after 16 cycles NFock= 15 Conv=0.25D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000750678 0.000135086 -0.000029728 2 6 -0.000046313 0.000040340 0.000123905 3 6 0.000270704 0.000017073 0.000063559 4 1 0.000093780 -0.000029218 -0.000061794 5 6 -0.000133297 -0.000351802 0.000167139 6 1 0.000035265 -0.000045786 -0.000018330 7 1 -0.000006422 0.000030088 0.000046147 8 1 0.000206734 0.000042587 -0.000000293 9 6 -0.000057286 -0.000044930 -0.000061369 10 6 0.000228042 -0.000054146 0.000065697 11 8 -0.000238358 -0.000493986 -0.000181975 12 16 0.000030159 0.000579843 0.000232991 13 6 0.000057419 0.000027740 -0.000046846 14 6 0.000037607 0.000024222 -0.000075477 15 1 0.000000516 0.000005470 -0.000002303 16 1 -0.000000420 0.000004251 -0.000004822 17 1 0.000008076 0.000005131 -0.000001339 18 1 -0.000003102 0.000000340 -0.000003450 19 8 0.000267574 0.000107695 -0.000211710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000750678 RMS 0.000180130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000936694 RMS 0.000192598 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 --- -0.04371 0.00174 0.00898 0.01060 0.01214 Eigenvalues --- 0.01691 0.01827 0.01927 0.01983 0.02086 Eigenvalues --- 0.02335 0.02885 0.03597 0.04132 0.04439 Eigenvalues --- 0.04545 0.06627 0.07853 0.08071 0.08539 Eigenvalues --- 0.08596 0.10180 0.10458 0.10687 0.10806 Eigenvalues --- 0.10918 0.13667 0.14418 0.14899 0.15632 Eigenvalues --- 0.17928 0.19001 0.26034 0.26386 0.26849 Eigenvalues --- 0.26899 0.27288 0.27932 0.27989 0.28057 Eigenvalues --- 0.31774 0.36987 0.37451 0.39339 0.45960 Eigenvalues --- 0.50321 0.58059 0.61112 0.72953 0.75595 Eigenvalues --- 0.77299 Eigenvectors required to have negative eigenvalues: R4 D20 D18 D4 D21 1 -0.75201 -0.21790 0.20708 -0.20352 -0.18555 D19 D7 D3 D8 R14 1 0.18240 0.17651 -0.16777 0.15202 0.14869 RFO step: Lambda0=1.740299567D-06 Lambda=-2.50701889D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00550696 RMS(Int)= 0.00002804 Iteration 2 RMS(Cart)= 0.00003432 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63113 0.00025 0.00000 0.00148 0.00148 2.63261 R2 2.06329 -0.00008 0.00000 -0.00018 -0.00018 2.06310 R3 2.81167 -0.00016 0.00000 -0.00015 -0.00015 2.81152 R4 3.62887 0.00016 0.00000 -0.01012 -0.01012 3.61876 R5 2.62050 0.00016 0.00000 0.00132 0.00132 2.62182 R6 2.06061 0.00004 0.00000 0.00002 0.00002 2.06062 R7 2.79569 0.00017 0.00000 0.00011 0.00011 2.79581 R8 2.04913 0.00003 0.00000 0.00009 0.00009 2.04922 R9 2.66536 -0.00015 0.00000 -0.00145 -0.00145 2.66391 R10 2.06062 0.00003 0.00000 -0.00002 -0.00002 2.06060 R11 2.81012 0.00006 0.00000 -0.00006 -0.00006 2.81005 R12 2.53475 0.00001 0.00000 0.00008 0.00008 2.53483 R13 2.53208 0.00004 0.00000 0.00005 0.00005 2.53213 R14 2.77873 0.00059 0.00000 0.00237 0.00237 2.78110 R15 2.69518 0.00020 0.00000 0.00019 0.00019 2.69537 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04098 0.00001 0.00000 -0.00001 -0.00001 2.04097 R18 2.04382 0.00000 0.00000 0.00005 0.00005 2.04386 R19 2.04204 0.00000 0.00000 0.00004 0.00004 2.04209 A1 2.11183 -0.00019 0.00000 -0.00094 -0.00095 2.11088 A2 2.08537 0.00003 0.00000 0.00068 0.00068 2.08605 A3 1.67614 0.00032 0.00000 -0.00209 -0.00209 1.67405 A4 2.04511 0.00020 0.00000 0.00084 0.00084 2.04594 A5 1.66979 -0.00025 0.00000 -0.00046 -0.00046 1.66933 A6 1.63247 -0.00020 0.00000 0.00074 0.00074 1.63321 A7 2.10282 0.00000 0.00000 -0.00101 -0.00101 2.10180 A8 2.08745 0.00006 0.00000 0.00037 0.00037 2.08781 A9 2.02909 -0.00003 0.00000 -0.00025 -0.00025 2.02884 A10 2.11201 -0.00012 0.00000 -0.00089 -0.00089 2.11112 A11 2.05822 0.00022 0.00000 0.00037 0.00037 2.05859 A12 2.10156 -0.00010 0.00000 0.00062 0.00062 2.10218 A13 2.08969 -0.00021 0.00000 -0.00042 -0.00043 2.08926 A14 2.10311 0.00013 0.00000 -0.00020 -0.00020 2.10291 A15 2.08332 0.00008 0.00000 0.00057 0.00057 2.08389 A16 2.01139 0.00009 0.00000 0.00000 0.00000 2.01139 A17 2.11880 -0.00006 0.00000 0.00020 0.00020 2.11900 A18 2.15283 -0.00004 0.00000 -0.00015 -0.00015 2.15268 A19 2.00984 -0.00009 0.00000 -0.00009 -0.00009 2.00975 A20 2.10684 0.00003 0.00000 0.00000 0.00000 2.10683 A21 2.16640 0.00006 0.00000 0.00013 0.00013 2.16652 A22 2.09527 0.00094 0.00000 0.00086 0.00086 2.09613 A23 2.28168 -0.00006 0.00000 -0.00071 -0.00071 2.28097 A24 2.15877 0.00000 0.00000 0.00006 0.00006 2.15883 A25 2.15191 0.00000 0.00000 0.00005 0.00005 2.15195 A26 1.97247 0.00000 0.00000 -0.00011 -0.00011 1.97236 A27 2.15397 0.00000 0.00000 0.00002 0.00002 2.15399 A28 2.15563 0.00000 0.00000 -0.00001 -0.00001 2.15563 A29 1.97358 0.00000 0.00000 -0.00001 -0.00001 1.97357 D1 -0.06316 -0.00008 0.00000 -0.00005 -0.00005 -0.06321 D2 2.91746 -0.00004 0.00000 0.00064 0.00065 2.91810 D3 2.76663 0.00010 0.00000 0.00225 0.00225 2.76888 D4 -0.53594 0.00014 0.00000 0.00294 0.00295 -0.53299 D5 -1.81441 0.00005 0.00000 0.00202 0.00202 -1.81239 D6 1.16621 0.00010 0.00000 0.00271 0.00271 1.16892 D7 0.51609 -0.00010 0.00000 -0.00143 -0.00143 0.51466 D8 -2.61017 -0.00009 0.00000 -0.00420 -0.00420 -2.61437 D9 -2.92558 0.00001 0.00000 0.00047 0.00047 -2.92511 D10 0.23135 0.00002 0.00000 -0.00230 -0.00230 0.22905 D11 -1.21128 -0.00035 0.00000 0.00046 0.00046 -1.21082 D12 1.94565 -0.00034 0.00000 -0.00232 -0.00232 1.94333 D13 -1.11076 -0.00050 0.00000 -0.01133 -0.01132 -1.12208 D14 3.04192 -0.00032 0.00000 -0.00989 -0.00989 3.03203 D15 0.98639 -0.00046 0.00000 -0.01079 -0.01079 0.97559 D16 -3.04011 0.00002 0.00000 -0.00145 -0.00145 -3.04157 D17 -0.02671 -0.00005 0.00000 -0.00192 -0.00192 -0.02863 D18 0.49161 -0.00006 0.00000 0.00122 0.00122 0.49282 D19 -2.77817 -0.00013 0.00000 0.00074 0.00074 -2.77743 D20 -0.47612 0.00011 0.00000 0.00028 0.00028 -0.47584 D21 2.64711 0.00008 0.00000 0.00345 0.00345 2.65056 D22 3.03960 0.00003 0.00000 0.00301 0.00301 3.04261 D23 -0.12036 0.00000 0.00000 0.00618 0.00619 -0.11417 D24 0.02435 -0.00012 0.00000 -0.00287 -0.00287 0.02148 D25 -2.99051 -0.00006 0.00000 -0.00235 -0.00235 -2.99286 D26 3.00598 -0.00008 0.00000 -0.00233 -0.00233 3.00365 D27 -0.00888 -0.00002 0.00000 -0.00180 -0.00180 -0.01069 D28 -0.01494 -0.00010 0.00000 -0.00023 -0.00023 -0.01517 D29 3.11072 -0.00011 0.00000 0.00265 0.00265 3.11337 D30 -3.13777 -0.00007 0.00000 -0.00348 -0.00348 -3.14125 D31 -0.01210 -0.00008 0.00000 -0.00060 -0.00060 -0.01270 D32 -3.13069 0.00001 0.00000 -0.00191 -0.00191 -3.13260 D33 0.02169 0.00002 0.00000 -0.00243 -0.00243 0.01926 D34 -0.00899 -0.00002 0.00000 0.00153 0.00153 -0.00746 D35 -3.13980 -0.00001 0.00000 0.00101 0.00101 -3.13878 D36 3.11993 0.00000 0.00000 0.00187 0.00187 3.12180 D37 -0.02402 -0.00001 0.00000 0.00212 0.00212 -0.02191 D38 -0.00489 0.00001 0.00000 -0.00116 -0.00116 -0.00605 D39 3.13434 0.00001 0.00000 -0.00092 -0.00092 3.13342 D40 -1.84240 -0.00061 0.00000 -0.00821 -0.00821 -1.85061 Item Value Threshold Converged? Maximum Force 0.000937 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.033865 0.001800 NO RMS Displacement 0.005499 0.001200 NO Predicted change in Energy=-1.167335D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.003722 -1.315350 -0.559966 2 6 0 0.270133 0.053702 1.456848 3 6 0 -0.553329 -2.030799 0.547305 4 1 0 -0.574475 -3.114948 0.557229 5 6 0 0.109699 -1.319894 1.568192 6 1 0 0.594005 -1.869799 2.375701 7 1 0 0.860766 0.602010 2.191394 8 1 0 -1.333214 -1.829901 -1.464723 9 6 0 -0.714738 0.844968 0.686927 10 6 0 -1.413744 0.105562 -0.397456 11 8 0 0.734840 -0.862889 -1.223112 12 16 0 1.624924 0.001215 -0.431308 13 6 0 -0.956966 2.132158 0.976330 14 6 0 -2.359857 0.638874 -1.182254 15 1 0 -1.672487 2.741144 0.444634 16 1 0 -2.703663 1.660239 -1.090633 17 1 0 -0.447059 2.669256 1.762458 18 1 0 -2.856335 0.094101 -1.972497 19 8 0 1.999045 1.365628 -0.612470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.750372 0.000000 3 C 1.393115 2.418781 0.000000 4 H 2.161234 3.400444 1.084401 0.000000 5 C 2.401829 1.387408 1.409682 2.170797 0.000000 6 H 3.387962 2.156163 2.164562 2.494510 1.090422 7 H 3.837000 1.090435 3.410920 4.306529 2.155504 8 H 1.091748 3.828088 2.167219 2.513031 3.397158 9 C 2.511022 1.479476 2.883675 3.964522 2.478497 10 C 1.487790 2.505309 2.489362 3.462295 2.866457 11 O 1.914963 2.870239 2.481485 3.155264 2.896727 12 S 2.942733 2.324510 3.135530 3.940182 2.835354 13 C 3.774613 2.461026 4.204425 5.277695 3.661247 14 C 2.458727 3.771489 3.658152 4.506060 4.183352 15 H 4.232212 3.467088 4.902499 5.959205 4.574997 16 H 3.467786 4.232503 4.574991 5.481907 4.885238 17 H 4.645494 2.729265 4.855760 5.909808 4.032497 18 H 2.722861 4.640780 4.021000 4.680214 4.830447 19 O 4.025794 2.998727 4.404022 5.297808 3.941693 6 7 8 9 10 6 H 0.000000 7 H 2.492985 0.000000 8 H 4.297048 4.908659 0.000000 9 C 3.454668 2.191954 3.488128 0.000000 10 C 3.952658 3.481666 2.211688 1.487016 0.000000 11 O 3.739673 3.717611 2.295722 2.943859 2.497203 12 S 3.527433 2.797044 3.629258 2.726974 3.040648 13 C 4.514356 2.668685 4.668856 1.341374 2.490587 14 C 5.260969 4.664255 2.688612 2.498546 1.339948 15 H 5.488789 3.747590 4.965401 2.138100 2.778913 16 H 5.945693 4.959506 3.768176 2.789303 2.135745 17 H 4.697117 2.483525 5.607351 2.134583 3.488873 18 H 5.888003 5.604712 2.505896 3.496109 2.135873 19 O 4.622910 3.120968 4.694859 3.053545 3.644329 11 12 13 14 15 11 O 0.000000 12 S 1.471692 0.000000 13 C 4.082898 3.631600 0.000000 14 C 3.440075 4.104755 2.976153 0.000000 15 H 4.643884 4.375776 1.079600 2.745684 0.000000 16 H 4.266970 4.682279 2.746997 1.081565 2.142131 17 H 4.773527 4.027924 1.080035 4.056177 1.800972 18 H 3.791299 4.739787 4.056705 1.080626 3.775031 19 O 2.633893 1.426328 3.442362 4.455654 4.060747 16 17 18 19 16 H 0.000000 17 H 3.774984 0.000000 18 H 1.803824 5.136723 0.000000 19 O 4.736127 3.650089 5.200113 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 -0.907954 -1.386575 -0.539575 2 6 0 0.270215 0.092857 1.457359 3 6 0 -0.403090 -2.055520 0.573257 4 1 0 -0.345558 -3.138182 0.594672 5 6 0 0.210157 -1.287470 1.583816 6 1 0 0.735816 -1.792095 2.395022 7 1 0 0.822063 0.690412 2.183609 8 1 0 -1.202380 -1.933381 -1.437478 9 6 0 -0.772056 0.802336 0.683304 10 6 0 -1.419338 0.002569 -0.390296 11 8 0 0.790953 -0.816532 -1.214741 12 16 0 1.618766 0.118282 -0.435816 13 6 0 -1.105960 2.071642 0.960168 14 6 0 -2.404306 0.457434 -1.176678 15 1 0 -1.865563 2.621416 0.425108 16 1 0 -2.820929 1.452136 -1.094361 17 1 0 -0.633636 2.652725 1.738454 18 1 0 -2.862694 -0.130375 -1.959055 19 8 0 1.892375 1.504180 -0.632888 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2956182 1.1019137 0.9365304 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5657621221 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\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\BB_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.003930 0.000526 0.003076 Ang= -0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.953635235163E-02 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000169178 0.000116526 -0.000286879 2 6 0.000073000 0.000296953 -0.000198752 3 6 -0.000003040 -0.000063191 0.000295386 4 1 0.000032629 -0.000011800 -0.000013831 5 6 -0.000037410 -0.000219061 -0.000010671 6 1 0.000019842 -0.000008563 -0.000016132 7 1 0.000020552 -0.000002462 -0.000011754 8 1 0.000004742 0.000022637 -0.000022976 9 6 -0.000038900 0.000022565 0.000010658 10 6 -0.000036480 0.000007382 0.000049925 11 8 -0.000387164 -0.000192182 -0.000062176 12 16 0.000335489 0.000024581 0.000125038 13 6 -0.000010693 0.000003224 0.000007370 14 6 0.000010176 0.000008176 -0.000002066 15 1 0.000000282 0.000000767 0.000001206 16 1 -0.000000186 0.000002409 -0.000001127 17 1 -0.000002692 -0.000000137 -0.000000713 18 1 -0.000002275 -0.000001158 0.000000585 19 8 -0.000147050 -0.000006666 0.000136911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387164 RMS 0.000116100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000496226 RMS 0.000111128 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 --- -0.04728 0.00176 0.00632 0.01011 0.01139 Eigenvalues --- 0.01691 0.01767 0.01921 0.02010 0.02078 Eigenvalues --- 0.02420 0.02869 0.03827 0.04424 0.04532 Eigenvalues --- 0.05062 0.06647 0.07852 0.08225 0.08540 Eigenvalues --- 0.08596 0.10200 0.10457 0.10688 0.10807 Eigenvalues --- 0.10917 0.13680 0.14481 0.14902 0.15654 Eigenvalues --- 0.17931 0.19676 0.26038 0.26384 0.26849 Eigenvalues --- 0.26899 0.27284 0.27933 0.27999 0.28062 Eigenvalues --- 0.31759 0.37041 0.37441 0.39387 0.45957 Eigenvalues --- 0.50326 0.58081 0.61405 0.73015 0.75597 Eigenvalues --- 0.77311 Eigenvectors required to have negative eigenvalues: R4 D18 D20 D19 R14 1 -0.78022 0.20128 -0.19610 0.17753 0.16269 D4 D7 D3 R9 D21 1 -0.15608 0.14723 -0.13219 -0.12990 -0.12956 RFO step: Lambda0=3.343835989D-06 Lambda=-5.37232999D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00235258 RMS(Int)= 0.00000566 Iteration 2 RMS(Cart)= 0.00000813 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63261 0.00019 0.00000 -0.00057 -0.00057 2.63203 R2 2.06310 0.00001 0.00000 -0.00004 -0.00004 2.06306 R3 2.81152 0.00006 0.00000 -0.00019 -0.00019 2.81132 R4 3.61876 -0.00029 0.00000 0.00668 0.00668 3.62544 R5 2.62182 0.00028 0.00000 -0.00040 -0.00040 2.62142 R6 2.06062 0.00000 0.00000 0.00003 0.00003 2.06065 R7 2.79581 -0.00006 0.00000 -0.00021 -0.00021 2.79560 R8 2.04922 0.00001 0.00000 0.00007 0.00007 2.04929 R9 2.66391 -0.00003 0.00000 0.00074 0.00074 2.66466 R10 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R11 2.81005 -0.00007 0.00000 -0.00012 -0.00012 2.80993 R12 2.53483 0.00001 0.00000 0.00002 0.00002 2.53485 R13 2.53213 0.00000 0.00000 0.00008 0.00008 2.53222 R14 2.78110 0.00027 0.00000 -0.00044 -0.00044 2.78066 R15 2.69537 -0.00006 0.00000 -0.00006 -0.00006 2.69531 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R18 2.04386 0.00000 0.00000 -0.00001 -0.00001 2.04385 R19 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04208 A1 2.11088 0.00009 0.00000 0.00049 0.00049 2.11137 A2 2.08605 0.00003 0.00000 0.00073 0.00073 2.08678 A3 1.67405 -0.00022 0.00000 -0.00151 -0.00151 1.67254 A4 2.04594 -0.00011 0.00000 -0.00033 -0.00033 2.04562 A5 1.66933 0.00012 0.00000 -0.00066 -0.00066 1.66867 A6 1.63321 0.00006 0.00000 -0.00077 -0.00077 1.63244 A7 2.10180 -0.00002 0.00000 0.00024 0.00024 2.10205 A8 2.08781 0.00002 0.00000 0.00039 0.00039 2.08820 A9 2.02884 -0.00001 0.00000 0.00013 0.00013 2.02897 A10 2.11112 0.00006 0.00000 0.00004 0.00004 2.11116 A11 2.05859 -0.00012 0.00000 0.00018 0.00018 2.05876 A12 2.10218 0.00005 0.00000 -0.00044 -0.00044 2.10174 A13 2.08926 0.00003 0.00000 0.00012 0.00012 2.08938 A14 2.10291 0.00000 0.00000 0.00022 0.00022 2.10313 A15 2.08389 -0.00002 0.00000 -0.00040 -0.00040 2.08350 A16 2.01139 -0.00006 0.00000 0.00012 0.00012 2.01151 A17 2.11900 0.00003 0.00000 -0.00017 -0.00017 2.11884 A18 2.15268 0.00002 0.00000 0.00005 0.00005 2.15273 A19 2.00975 0.00007 0.00000 0.00040 0.00040 2.01015 A20 2.10683 -0.00003 0.00000 -0.00014 -0.00014 2.10669 A21 2.16652 -0.00004 0.00000 -0.00024 -0.00024 2.16628 A22 2.09613 -0.00050 0.00000 -0.00030 -0.00030 2.09583 A23 2.28097 0.00008 0.00000 0.00017 0.00017 2.28113 A24 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A25 2.15195 0.00000 0.00000 -0.00002 -0.00002 2.15194 A26 1.97236 0.00000 0.00000 0.00002 0.00002 1.97238 A27 2.15399 0.00000 0.00000 0.00002 0.00002 2.15401 A28 2.15563 0.00000 0.00000 -0.00002 -0.00002 2.15561 A29 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 D1 -0.06321 0.00001 0.00000 0.00063 0.00063 -0.06258 D2 2.91810 -0.00005 0.00000 -0.00094 -0.00094 2.91716 D3 2.76888 0.00004 0.00000 0.00391 0.00391 2.77279 D4 -0.53299 -0.00003 0.00000 0.00233 0.00233 -0.53066 D5 -1.81239 -0.00001 0.00000 0.00226 0.00226 -1.81013 D6 1.16892 -0.00008 0.00000 0.00069 0.00069 1.16961 D7 0.51466 0.00002 0.00000 -0.00363 -0.00363 0.51103 D8 -2.61437 -0.00002 0.00000 -0.00459 -0.00459 -2.61897 D9 -2.92511 0.00007 0.00000 -0.00034 -0.00034 -2.92545 D10 0.22905 0.00003 0.00000 -0.00130 -0.00130 0.22774 D11 -1.21082 0.00023 0.00000 -0.00154 -0.00154 -1.21236 D12 1.94333 0.00019 0.00000 -0.00251 -0.00251 1.94083 D13 -1.12208 0.00022 0.00000 0.00115 0.00115 -1.12094 D14 3.03203 0.00015 0.00000 0.00104 0.00104 3.03307 D15 0.97559 0.00023 0.00000 0.00157 0.00157 0.97716 D16 -3.04157 0.00001 0.00000 0.00036 0.00036 -3.04121 D17 -0.02863 -0.00001 0.00000 -0.00020 -0.00020 -0.02884 D18 0.49282 0.00003 0.00000 -0.00187 -0.00187 0.49095 D19 -2.77743 0.00001 0.00000 -0.00243 -0.00243 -2.77986 D20 -0.47584 -0.00007 0.00000 0.00036 0.00036 -0.47548 D21 2.65056 -0.00002 0.00000 0.00048 0.00048 2.65104 D22 3.04261 -0.00005 0.00000 -0.00180 -0.00180 3.04081 D23 -0.11417 0.00000 0.00000 -0.00169 -0.00169 -0.11586 D24 0.02148 0.00004 0.00000 0.00047 0.00047 0.02196 D25 -2.99286 0.00006 0.00000 0.00098 0.00098 -2.99188 D26 3.00365 -0.00002 0.00000 -0.00105 -0.00104 3.00261 D27 -0.01069 -0.00001 0.00000 -0.00054 -0.00053 -0.01122 D28 -0.01517 0.00007 0.00000 0.00222 0.00222 -0.01295 D29 3.11337 0.00011 0.00000 0.00323 0.00323 3.11660 D30 -3.14125 0.00001 0.00000 0.00211 0.00211 -3.13914 D31 -0.01270 0.00006 0.00000 0.00311 0.00311 -0.00959 D32 -3.13260 -0.00003 0.00000 0.00021 0.00021 -3.13239 D33 0.01926 -0.00003 0.00000 0.00020 0.00020 0.01945 D34 -0.00746 0.00003 0.00000 0.00034 0.00034 -0.00712 D35 -3.13878 0.00003 0.00000 0.00032 0.00032 -3.13846 D36 3.12180 0.00002 0.00000 0.00075 0.00075 3.12255 D37 -0.02191 0.00002 0.00000 0.00083 0.00083 -0.02108 D38 -0.00605 -0.00002 0.00000 -0.00031 -0.00031 -0.00637 D39 3.13342 -0.00002 0.00000 -0.00023 -0.00023 3.13319 D40 -1.85061 0.00039 0.00000 0.00787 0.00787 -1.84275 Item Value Threshold Converged? Maximum Force 0.000496 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.008063 0.001800 NO RMS Displacement 0.002354 0.001200 NO Predicted change in Energy=-1.014106D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.006375 -1.315979 -0.558378 2 6 0 0.269907 0.054222 1.456822 3 6 0 -0.553610 -2.030824 0.547933 4 1 0 -0.572621 -3.115055 0.557497 5 6 0 0.110954 -1.319348 1.567967 6 1 0 0.597678 -1.869385 2.373932 7 1 0 0.861731 0.602982 2.190093 8 1 0 -1.336393 -1.830360 -1.463013 9 6 0 -0.715523 0.844986 0.687310 10 6 0 -1.414475 0.105504 -0.396966 11 8 0 0.735122 -0.864067 -1.224416 12 16 0 1.626581 -0.001582 -0.432823 13 6 0 -0.958128 2.132051 0.977011 14 6 0 -2.358553 0.639868 -1.183571 15 1 0 -1.674214 2.740799 0.445797 16 1 0 -2.700593 1.661947 -1.093380 17 1 0 -0.447995 2.669251 1.762923 18 1 0 -2.855006 0.095255 -1.973934 19 8 0 1.995336 1.365012 -0.608203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.750887 0.000000 3 C 1.392812 2.419024 0.000000 4 H 2.161018 3.400434 1.084440 0.000000 5 C 2.402036 1.387196 1.410075 2.170918 0.000000 6 H 3.387874 2.156105 2.164671 2.494138 1.090423 7 H 3.837489 1.090449 3.411277 4.306568 2.155472 8 H 1.091725 3.828484 2.167219 2.513215 3.397467 9 C 2.511195 1.479368 2.883734 3.964744 2.478499 10 C 1.487687 2.505256 2.489542 3.462907 2.866723 11 O 1.918500 2.872058 2.482614 3.154735 2.897286 12 S 2.945481 2.326895 3.135752 3.938393 2.834924 13 C 3.774739 2.460825 4.204434 5.277947 3.661191 14 C 2.458574 3.771400 3.659033 4.507807 4.184251 15 H 4.232236 3.466911 4.902506 5.959615 4.575027 16 H 3.467657 4.232279 4.576025 5.483924 4.886275 17 H 4.645674 2.729003 4.855724 5.909888 4.032289 18 H 2.722649 4.640782 4.021996 4.682256 4.831468 19 O 4.024980 2.993260 4.400622 5.293794 3.936038 6 7 8 9 10 6 H 0.000000 7 H 2.493215 0.000000 8 H 4.297011 4.908980 0.000000 9 C 3.454996 2.191951 3.488101 0.000000 10 C 3.953078 3.481591 2.211362 1.486951 0.000000 11 O 3.738671 3.718485 2.298223 2.946172 2.499102 12 S 3.524940 2.798246 3.631107 2.730719 3.043153 13 C 4.514799 2.668615 4.668779 1.341387 2.490574 14 C 5.262270 4.664032 2.687922 2.498363 1.339991 15 H 5.489353 3.747511 4.965196 2.138112 2.778937 16 H 5.947366 4.959108 3.767477 2.789048 2.135792 17 H 4.697445 2.483410 5.607354 2.134586 3.488840 18 H 5.889379 5.604556 2.505039 3.495956 2.135899 19 O 4.616048 3.113874 4.694840 3.049186 3.641125 11 12 13 14 15 11 O 0.000000 12 S 1.471461 0.000000 13 C 4.085351 3.636033 0.000000 14 C 3.440104 4.105652 2.975889 0.000000 15 H 4.646458 4.380396 1.079602 2.745373 0.000000 16 H 4.266387 4.682745 2.746580 1.081560 2.141598 17 H 4.775804 4.032185 1.080036 4.055916 1.800986 18 H 3.790923 4.740151 4.056447 1.080622 3.774689 19 O 2.633752 1.426295 3.438633 4.451206 4.058239 16 17 18 19 16 H 0.000000 17 H 3.774563 0.000000 18 H 1.803814 5.136464 0.000000 19 O 4.730256 3.645977 5.196473 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 -0.903050 -1.392717 -0.535245 2 6 0 0.270170 0.097968 1.456938 3 6 0 -0.391771 -2.056152 0.577577 4 1 0 -0.326187 -3.138364 0.600511 5 6 0 0.219173 -1.282302 1.585652 6 1 0 0.750328 -1.782577 2.395974 7 1 0 0.820193 0.700337 2.180613 8 1 0 -1.195393 -1.942580 -1.431933 9 6 0 -0.776793 0.799837 0.682486 10 6 0 -1.420081 -0.005418 -0.389320 11 8 0 0.795400 -0.814960 -1.215030 12 16 0 1.619914 0.124226 -0.438303 13 6 0 -1.117872 2.067640 0.957548 14 6 0 -2.405900 0.443856 -1.177919 15 1 0 -1.881227 2.612036 0.422325 16 1 0 -2.826214 1.437245 -1.098631 17 1 0 -0.648192 2.652785 1.734391 18 1 0 -2.861382 -0.147670 -1.959186 19 8 0 1.880375 1.513073 -0.632158 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953033 1.1018730 0.9365044 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5571785926 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\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\BB_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000874 -0.000186 -0.002641 Ang= 0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.953552335812E-02 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049202 -0.000055144 0.000080503 2 6 -0.000050041 -0.000087013 0.000069701 3 6 -0.000081632 0.000027344 -0.000063037 4 1 -0.000000357 0.000000384 0.000004569 5 6 0.000016461 0.000064806 0.000030289 6 1 0.000010382 -0.000002630 -0.000005547 7 1 0.000014491 0.000003410 -0.000019997 8 1 0.000019667 -0.000000116 0.000004695 9 6 0.000040633 0.000012066 -0.000036767 10 6 0.000043101 -0.000026797 -0.000021128 11 8 0.000104396 0.000078289 -0.000023916 12 16 -0.000079212 -0.000013943 -0.000010167 13 6 -0.000017276 -0.000005133 0.000017348 14 6 -0.000014347 -0.000003906 0.000009309 15 1 -0.000001341 -0.000000735 0.000001329 16 1 -0.000002132 -0.000000704 0.000002390 17 1 0.000002480 0.000000582 -0.000001897 18 1 0.000001846 0.000000948 -0.000002100 19 8 0.000042083 0.000008292 -0.000035576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104396 RMS 0.000037290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108717 RMS 0.000029326 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 --- -0.05502 0.00105 0.00914 0.01048 0.01271 Eigenvalues --- 0.01691 0.01820 0.01930 0.02017 0.02106 Eigenvalues --- 0.02428 0.02872 0.03996 0.04423 0.04549 Eigenvalues --- 0.05118 0.06662 0.07851 0.08218 0.08540 Eigenvalues --- 0.08596 0.10206 0.10459 0.10688 0.10807 Eigenvalues --- 0.10918 0.13683 0.14514 0.14902 0.15657 Eigenvalues --- 0.17935 0.19782 0.26039 0.26385 0.26849 Eigenvalues --- 0.26899 0.27284 0.27933 0.28001 0.28063 Eigenvalues --- 0.31834 0.37061 0.37438 0.39401 0.45957 Eigenvalues --- 0.50324 0.58084 0.61442 0.72977 0.75596 Eigenvalues --- 0.77304 Eigenvectors required to have negative eigenvalues: R4 D18 D19 D20 D7 1 -0.77621 0.19766 0.18333 -0.17950 0.17185 D4 D3 R14 D8 R9 1 -0.16795 -0.16452 0.16378 0.14051 -0.13155 RFO step: Lambda0=2.926194670D-07 Lambda=-5.72870354D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00143751 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63203 -0.00005 0.00000 0.00018 0.00018 2.63221 R2 2.06306 -0.00001 0.00000 -0.00001 -0.00001 2.06306 R3 2.81132 -0.00004 0.00000 0.00002 0.00002 2.81135 R4 3.62544 0.00010 0.00000 -0.00166 -0.00166 3.62378 R5 2.62142 -0.00007 0.00000 0.00014 0.00014 2.62156 R6 2.06065 0.00000 0.00000 -0.00002 -0.00002 2.06063 R7 2.79560 0.00001 0.00000 0.00009 0.00009 2.79569 R8 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R9 2.66466 0.00002 0.00000 -0.00021 -0.00021 2.66445 R10 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R11 2.80993 0.00001 0.00000 0.00007 0.00007 2.81000 R12 2.53485 0.00000 0.00000 -0.00002 -0.00002 2.53483 R13 2.53222 0.00000 0.00000 -0.00002 -0.00002 2.53220 R14 2.78066 -0.00005 0.00000 0.00017 0.00017 2.78083 R15 2.69531 0.00002 0.00000 0.00006 0.00006 2.69536 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04097 0.00000 0.00000 -0.00001 -0.00001 2.04097 R18 2.04385 0.00000 0.00000 0.00001 0.00001 2.04386 R19 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 A1 2.11137 -0.00002 0.00000 -0.00016 -0.00016 2.11121 A2 2.08678 -0.00001 0.00000 -0.00025 -0.00025 2.08654 A3 1.67254 0.00008 0.00000 0.00112 0.00112 1.67366 A4 2.04562 0.00003 0.00000 0.00020 0.00020 2.04581 A5 1.66867 -0.00003 0.00000 -0.00006 -0.00006 1.66861 A6 1.63244 -0.00004 0.00000 -0.00039 -0.00039 1.63205 A7 2.10205 0.00001 0.00000 0.00010 0.00010 2.10214 A8 2.08820 -0.00001 0.00000 -0.00040 -0.00040 2.08780 A9 2.02897 0.00000 0.00000 0.00005 0.00005 2.02901 A10 2.11116 -0.00001 0.00000 -0.00003 -0.00003 2.11113 A11 2.05876 0.00003 0.00000 -0.00004 -0.00004 2.05873 A12 2.10174 -0.00002 0.00000 0.00005 0.00005 2.10179 A13 2.08938 -0.00001 0.00000 -0.00016 -0.00016 2.08923 A14 2.10313 0.00001 0.00000 0.00001 0.00001 2.10314 A15 2.08350 0.00001 0.00000 0.00012 0.00012 2.08362 A16 2.01151 0.00001 0.00000 -0.00007 -0.00008 2.01143 A17 2.11884 -0.00001 0.00000 0.00002 0.00002 2.11885 A18 2.15273 0.00000 0.00000 0.00005 0.00005 2.15278 A19 2.01015 -0.00001 0.00000 -0.00015 -0.00015 2.01000 A20 2.10669 0.00000 0.00000 0.00011 0.00011 2.10680 A21 2.16628 0.00000 0.00000 0.00004 0.00004 2.16632 A22 2.09583 0.00011 0.00000 -0.00012 -0.00012 2.09571 A23 2.28113 -0.00001 0.00000 -0.00017 -0.00017 2.28097 A24 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A25 2.15194 0.00000 0.00000 0.00000 0.00000 2.15193 A26 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A27 2.15401 0.00000 0.00000 -0.00001 -0.00001 2.15400 A28 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A29 1.97357 0.00000 0.00000 0.00001 0.00001 1.97358 D1 -0.06258 0.00000 0.00000 -0.00045 -0.00046 -0.06304 D2 2.91716 0.00000 0.00000 -0.00058 -0.00058 2.91658 D3 2.77279 0.00000 0.00000 -0.00121 -0.00121 2.77158 D4 -0.53066 -0.00001 0.00000 -0.00134 -0.00134 -0.53199 D5 -1.81013 0.00000 0.00000 -0.00105 -0.00105 -1.81119 D6 1.16961 -0.00001 0.00000 -0.00118 -0.00118 1.16843 D7 0.51103 0.00001 0.00000 0.00013 0.00013 0.51116 D8 -2.61897 0.00002 0.00000 0.00044 0.00044 -2.61853 D9 -2.92545 -0.00001 0.00000 -0.00065 -0.00065 -2.92610 D10 0.22774 0.00001 0.00000 -0.00035 -0.00035 0.22740 D11 -1.21236 -0.00006 0.00000 -0.00090 -0.00090 -1.21327 D12 1.94083 -0.00005 0.00000 -0.00060 -0.00060 1.94023 D13 -1.12094 -0.00004 0.00000 0.00038 0.00038 -1.12056 D14 3.03307 -0.00003 0.00000 0.00035 0.00035 3.03342 D15 0.97716 -0.00005 0.00000 0.00022 0.00022 0.97738 D16 -3.04121 0.00001 0.00000 0.00028 0.00028 -3.04093 D17 -0.02884 0.00000 0.00000 0.00009 0.00009 -0.02875 D18 0.49095 0.00000 0.00000 0.00102 0.00102 0.49198 D19 -2.77986 -0.00001 0.00000 0.00083 0.00083 -2.77903 D20 -0.47548 0.00001 0.00000 -0.00213 -0.00213 -0.47761 D21 2.65104 -0.00001 0.00000 -0.00292 -0.00292 2.64812 D22 3.04081 -0.00001 0.00000 -0.00144 -0.00144 3.03937 D23 -0.11586 -0.00003 0.00000 -0.00223 -0.00223 -0.11809 D24 0.02196 0.00000 0.00000 0.00070 0.00070 0.02266 D25 -2.99188 0.00001 0.00000 0.00090 0.00090 -2.99097 D26 3.00261 0.00000 0.00000 0.00057 0.00057 3.00318 D27 -0.01122 0.00000 0.00000 0.00077 0.00077 -0.01045 D28 -0.01295 -0.00002 0.00000 0.00148 0.00148 -0.01148 D29 3.11660 -0.00003 0.00000 0.00116 0.00116 3.11776 D30 -3.13914 0.00000 0.00000 0.00228 0.00228 -3.13686 D31 -0.00959 -0.00001 0.00000 0.00196 0.00196 -0.00763 D32 -3.13239 0.00001 0.00000 0.00049 0.00049 -3.13190 D33 0.01945 0.00001 0.00000 0.00053 0.00053 0.01998 D34 -0.00712 -0.00001 0.00000 -0.00037 -0.00037 -0.00749 D35 -3.13846 -0.00001 0.00000 -0.00032 -0.00032 -3.13879 D36 3.12255 -0.00001 0.00000 -0.00011 -0.00011 3.12244 D37 -0.02108 -0.00001 0.00000 -0.00021 -0.00021 -0.02129 D38 -0.00637 0.00000 0.00000 0.00023 0.00023 -0.00614 D39 3.13319 0.00000 0.00000 0.00013 0.00013 3.13332 D40 -1.84275 -0.00010 0.00000 -0.00253 -0.00253 -1.84528 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.004317 0.001800 NO RMS Displacement 0.001438 0.001200 NO Predicted change in Energy=-1.401252D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.006023 -1.315957 -0.558318 2 6 0 0.270893 0.054376 1.456039 3 6 0 -0.554275 -2.030528 0.548704 4 1 0 -0.574581 -3.114727 0.559076 5 6 0 0.111023 -1.319083 1.568130 6 1 0 0.597726 -1.868960 2.374216 7 1 0 0.863477 0.603260 2.188589 8 1 0 -1.336052 -1.830788 -1.462689 9 6 0 -0.715247 0.845012 0.687218 10 6 0 -1.413865 0.105671 -0.397419 11 8 0 0.734414 -0.864087 -1.224626 12 16 0 1.625931 -0.001339 -0.433214 13 6 0 -0.959329 2.131454 0.978379 14 6 0 -2.357557 0.640152 -1.184392 15 1 0 -1.676267 2.739920 0.447998 16 1 0 -2.699388 1.662324 -1.094429 17 1 0 -0.449632 2.668414 1.764735 18 1 0 -2.853814 0.095580 -1.974911 19 8 0 1.996388 1.364582 -0.610487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.750630 0.000000 3 C 1.392905 2.418880 0.000000 4 H 2.161084 3.400380 1.084439 0.000000 5 C 2.401996 1.387268 1.409966 2.170848 0.000000 6 H 3.387858 2.156175 2.164649 2.494188 1.090422 7 H 3.837176 1.090439 3.411169 4.306593 2.155587 8 H 1.091722 3.828197 2.167205 2.513140 3.397313 9 C 2.511115 1.479413 2.883370 3.964308 2.478313 10 C 1.487700 2.505264 2.489456 3.462694 2.866809 11 O 1.917622 2.871305 2.483143 3.156016 2.897434 12 S 2.944666 2.325621 3.136091 3.939553 2.834921 13 C 3.774687 2.460865 4.203663 5.276956 3.660555 14 C 2.458653 3.771440 3.658959 4.507527 4.184360 15 H 4.232262 3.466948 4.901651 5.958435 4.574343 16 H 3.467717 4.232370 4.575866 5.483530 4.886351 17 H 4.645574 2.729037 4.854867 5.908803 4.031516 18 H 2.722775 4.640787 4.022045 4.682100 4.831632 19 O 4.025231 2.994078 4.401860 5.295466 3.937389 6 7 8 9 10 6 H 0.000000 7 H 2.493382 0.000000 8 H 4.296836 4.908600 0.000000 9 C 3.454780 2.192015 3.488181 0.000000 10 C 3.953180 3.481568 2.211499 1.486987 0.000000 11 O 3.739000 3.717499 2.297393 2.945791 2.497960 12 S 3.525178 2.796556 3.630433 2.729981 3.041890 13 C 4.513989 2.668821 4.669058 1.341374 2.490627 14 C 5.262417 4.664056 2.688208 2.498414 1.339981 15 H 5.488455 3.747703 4.965667 2.138098 2.779002 16 H 5.947473 4.959217 3.767775 2.789100 2.135781 17 H 4.696402 2.483701 5.607569 2.134570 3.488883 18 H 5.889606 5.604526 2.505367 3.496004 2.135892 19 O 4.617413 3.114150 4.694869 3.050731 3.641439 11 12 13 14 15 11 O 0.000000 12 S 1.471554 0.000000 13 C 4.085984 3.636615 0.000000 14 C 3.438697 4.104139 2.976005 0.000000 15 H 4.647357 4.381273 1.079600 2.745521 0.000000 16 H 4.265056 4.681172 2.746711 1.081563 2.141745 17 H 4.776694 4.033178 1.080033 4.056030 1.800984 18 H 3.789362 4.738601 4.056572 1.080624 3.774869 19 O 2.633764 1.426325 3.442216 4.450955 4.062062 16 17 18 19 16 H 0.000000 17 H 3.774710 0.000000 18 H 1.803824 5.136586 0.000000 19 O 4.730028 3.650298 5.195813 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 -0.902708 -1.392194 -0.536239 2 6 0 0.270178 0.097355 1.456635 3 6 0 -0.393401 -2.056116 0.577313 4 1 0 -0.329417 -3.138416 0.600567 5 6 0 0.217799 -1.282914 1.585578 6 1 0 0.748231 -1.783575 2.396132 7 1 0 0.820617 0.699389 2.180258 8 1 0 -1.194563 -1.941977 -1.433132 9 6 0 -0.776762 0.799719 0.682513 10 6 0 -1.419216 -0.004667 -0.390495 11 8 0 0.795308 -0.814689 -1.214846 12 16 0 1.619585 0.124152 -0.437275 13 6 0 -1.119103 2.066761 0.959446 14 6 0 -2.404001 0.445407 -1.179914 15 1 0 -1.882770 2.611293 0.424811 16 1 0 -2.823898 1.438978 -1.100649 17 1 0 -0.650208 2.651124 1.737346 18 1 0 -2.858919 -0.145551 -1.961941 19 8 0 1.882298 1.512463 -0.632156 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2952197 1.1017425 0.9367221 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5594681118 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\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\BB_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000200 0.000269 0.000158 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.953543328285E-02 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012239 0.000020607 -0.000035268 2 6 0.000025467 0.000042197 -0.000018910 3 6 0.000018758 -0.000009061 0.000021088 4 1 0.000001881 -0.000001150 -0.000000630 5 6 -0.000006597 -0.000042506 -0.000008397 6 1 -0.000002651 -0.000000746 0.000001101 7 1 -0.000004521 0.000001545 0.000008574 8 1 0.000002612 0.000006144 -0.000003718 9 6 -0.000016222 0.000017608 -0.000006038 10 6 -0.000003873 -0.000003306 0.000012419 11 8 -0.000056839 -0.000043517 -0.000000959 12 16 0.000042289 0.000011689 0.000018853 13 6 0.000003035 -0.000000927 -0.000004970 14 6 -0.000003145 -0.000001092 0.000005123 15 1 0.000000346 0.000000339 -0.000000460 16 1 0.000000110 0.000000356 -0.000000256 17 1 -0.000000466 0.000000008 0.000000421 18 1 -0.000000077 -0.000000186 -0.000000147 19 8 -0.000012348 0.000001996 0.000012175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056839 RMS 0.000016831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049692 RMS 0.000013146 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 --- -0.05336 0.00196 0.00961 0.01053 0.01265 Eigenvalues --- 0.01692 0.01828 0.01930 0.02011 0.02099 Eigenvalues --- 0.02454 0.02870 0.04004 0.04421 0.04547 Eigenvalues --- 0.05264 0.06647 0.07848 0.08243 0.08540 Eigenvalues --- 0.08596 0.10207 0.10459 0.10688 0.10808 Eigenvalues --- 0.10918 0.13684 0.14561 0.14901 0.15676 Eigenvalues --- 0.17935 0.20171 0.26041 0.26384 0.26849 Eigenvalues --- 0.26899 0.27283 0.27933 0.28006 0.28068 Eigenvalues --- 0.31836 0.37088 0.37433 0.39430 0.45943 Eigenvalues --- 0.50323 0.58098 0.61563 0.72977 0.75596 Eigenvalues --- 0.77306 Eigenvectors required to have negative eigenvalues: R4 D20 D18 D19 D21 1 -0.77583 -0.21574 0.20589 0.18542 -0.17141 D4 R14 D3 D7 R9 1 -0.16946 0.16608 -0.15969 0.14501 -0.13174 RFO step: Lambda0=5.453279071D-08 Lambda=-1.17315985D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00117868 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63221 0.00002 0.00000 -0.00006 -0.00006 2.63215 R2 2.06306 0.00000 0.00000 -0.00001 -0.00001 2.06304 R3 2.81135 0.00001 0.00000 -0.00001 -0.00001 2.81133 R4 3.62378 -0.00004 0.00000 0.00035 0.00035 3.62413 R5 2.62156 0.00005 0.00000 -0.00004 -0.00004 2.62152 R6 2.06063 0.00000 0.00000 0.00001 0.00001 2.06064 R7 2.79569 0.00001 0.00000 -0.00001 -0.00001 2.79568 R8 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R9 2.66445 0.00000 0.00000 0.00007 0.00007 2.66452 R10 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R11 2.81000 -0.00001 0.00000 -0.00002 -0.00002 2.80998 R12 2.53483 0.00000 0.00000 0.00001 0.00001 2.53484 R13 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R14 2.78083 0.00004 0.00000 -0.00005 -0.00005 2.78078 R15 2.69536 0.00000 0.00000 -0.00003 -0.00003 2.69534 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R18 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R19 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 A1 2.11121 0.00001 0.00000 0.00011 0.00011 2.11132 A2 2.08654 0.00000 0.00000 -0.00007 -0.00007 2.08647 A3 1.67366 -0.00004 0.00000 -0.00019 -0.00019 1.67347 A4 2.04581 -0.00001 0.00000 -0.00001 -0.00001 2.04580 A5 1.66861 0.00001 0.00000 -0.00018 -0.00018 1.66843 A6 1.63205 0.00002 0.00000 0.00028 0.00028 1.63233 A7 2.10214 0.00000 0.00000 -0.00003 -0.00003 2.10211 A8 2.08780 0.00000 0.00000 0.00018 0.00018 2.08798 A9 2.02901 0.00000 0.00000 -0.00003 -0.00003 2.02899 A10 2.11113 0.00001 0.00000 0.00003 0.00003 2.11116 A11 2.05873 -0.00001 0.00000 -0.00001 -0.00001 2.05872 A12 2.10179 0.00001 0.00000 -0.00002 -0.00002 2.10178 A13 2.08923 0.00000 0.00000 0.00006 0.00006 2.08929 A14 2.10314 0.00000 0.00000 -0.00001 -0.00001 2.10313 A15 2.08362 0.00000 0.00000 -0.00005 -0.00005 2.08357 A16 2.01143 -0.00001 0.00000 0.00000 0.00000 2.01143 A17 2.11885 0.00001 0.00000 0.00002 0.00002 2.11887 A18 2.15278 0.00000 0.00000 -0.00001 -0.00001 2.15277 A19 2.01000 0.00002 0.00000 0.00006 0.00006 2.01005 A20 2.10680 -0.00001 0.00000 -0.00005 -0.00005 2.10676 A21 2.16632 -0.00001 0.00000 -0.00001 -0.00001 2.16631 A22 2.09571 -0.00004 0.00000 0.00012 0.00012 2.09583 A23 2.28097 0.00001 0.00000 0.00011 0.00011 2.28108 A24 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A25 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A26 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A27 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A28 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A29 1.97358 0.00000 0.00000 -0.00001 -0.00001 1.97357 D1 -0.06304 0.00000 0.00000 0.00003 0.00003 -0.06301 D2 2.91658 0.00000 0.00000 0.00006 0.00006 2.91664 D3 2.77158 0.00000 0.00000 0.00014 0.00014 2.77171 D4 -0.53199 0.00000 0.00000 0.00017 0.00017 -0.53183 D5 -1.81119 0.00001 0.00000 0.00034 0.00034 -1.81085 D6 1.16843 0.00001 0.00000 0.00037 0.00037 1.16880 D7 0.51116 0.00000 0.00000 0.00084 0.00084 0.51200 D8 -2.61853 0.00000 0.00000 0.00103 0.00103 -2.61750 D9 -2.92610 0.00001 0.00000 0.00096 0.00096 -2.92514 D10 0.22740 0.00001 0.00000 0.00115 0.00115 0.22855 D11 -1.21327 0.00003 0.00000 0.00091 0.00091 -1.21236 D12 1.94023 0.00003 0.00000 0.00110 0.00110 1.94133 D13 -1.12056 0.00002 0.00000 0.00031 0.00031 -1.12025 D14 3.03342 0.00001 0.00000 0.00027 0.00027 3.03369 D15 0.97738 0.00002 0.00000 0.00026 0.00026 0.97764 D16 -3.04093 0.00000 0.00000 -0.00001 -0.00001 -3.04094 D17 -0.02875 0.00000 0.00000 0.00002 0.00002 -0.02873 D18 0.49198 0.00000 0.00000 -0.00036 -0.00036 0.49161 D19 -2.77903 0.00000 0.00000 -0.00033 -0.00033 -2.77936 D20 -0.47761 0.00000 0.00000 0.00135 0.00135 -0.47627 D21 2.64812 0.00000 0.00000 0.00158 0.00158 2.64969 D22 3.03937 0.00000 0.00000 0.00101 0.00101 3.04038 D23 -0.11809 0.00001 0.00000 0.00124 0.00124 -0.11685 D24 0.02266 0.00000 0.00000 -0.00037 -0.00037 0.02229 D25 -2.99097 0.00000 0.00000 -0.00040 -0.00040 -2.99138 D26 3.00318 0.00000 0.00000 -0.00033 -0.00033 3.00285 D27 -0.01045 0.00000 0.00000 -0.00037 -0.00037 -0.01082 D28 -0.01148 0.00001 0.00000 -0.00150 -0.00150 -0.01298 D29 3.11776 0.00001 0.00000 -0.00170 -0.00170 3.11606 D30 -3.13686 0.00000 0.00000 -0.00174 -0.00174 -3.13860 D31 -0.00763 0.00000 0.00000 -0.00193 -0.00193 -0.00956 D32 -3.13190 0.00000 0.00000 -0.00022 -0.00022 -3.13212 D33 0.01998 0.00000 0.00000 -0.00019 -0.00019 0.01980 D34 -0.00749 0.00000 0.00000 0.00003 0.00003 -0.00745 D35 -3.13879 0.00000 0.00000 0.00006 0.00006 -3.13872 D36 3.12244 0.00000 0.00000 -0.00022 -0.00022 3.12222 D37 -0.02129 0.00000 0.00000 -0.00019 -0.00019 -0.02147 D38 -0.00614 0.00000 0.00000 -0.00002 -0.00002 -0.00616 D39 3.13332 0.00000 0.00000 0.00002 0.00002 3.13334 D40 -1.84528 0.00003 0.00000 0.00012 0.00012 -1.84515 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003267 0.001800 NO RMS Displacement 0.001179 0.001200 YES Predicted change in Energy=-3.139170D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.005789 -1.315844 -0.558721 2 6 0 0.270301 0.054247 1.456424 3 6 0 -0.554020 -2.030636 0.548111 4 1 0 -0.573811 -3.114848 0.558069 5 6 0 0.110652 -1.319258 1.568042 6 1 0 0.597057 -1.869256 2.374227 7 1 0 0.862424 0.603010 2.189441 8 1 0 -1.335379 -1.830358 -1.463425 9 6 0 -0.715234 0.845069 0.687024 10 6 0 -1.414148 0.105570 -0.397298 11 8 0 0.734946 -0.863568 -1.224505 12 16 0 1.626430 -0.001317 -0.432565 13 6 0 -0.958383 2.131902 0.977255 14 6 0 -2.358716 0.639678 -1.183473 15 1 0 -1.674724 2.740567 0.446292 16 1 0 -2.701117 1.661613 -1.093004 17 1 0 -0.448434 2.669009 1.763349 18 1 0 -2.855210 0.095004 -1.973771 19 8 0 1.996976 1.364691 -0.608873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.750702 0.000000 3 C 1.392875 2.418940 0.000000 4 H 2.161074 3.400401 1.084438 0.000000 5 C 2.401994 1.387249 1.410002 2.170870 0.000000 6 H 3.387855 2.156153 2.164652 2.494165 1.090423 7 H 3.837266 1.090443 3.411212 4.306577 2.155553 8 H 1.091716 3.828245 2.167237 2.513233 3.397356 9 C 2.511145 1.479410 2.883568 3.964539 2.478425 10 C 1.487694 2.505252 2.489376 3.462655 2.866655 11 O 1.917806 2.871526 2.483073 3.155737 2.897537 12 S 2.944907 2.326039 3.135957 3.939098 2.834958 13 C 3.774708 2.460877 4.204093 5.277499 3.660925 14 C 2.458616 3.771408 3.658673 4.507251 4.184023 15 H 4.232256 3.466958 4.902114 5.959058 4.574720 16 H 3.467686 4.232320 4.575586 5.483251 4.885980 17 H 4.645612 2.729059 4.855370 5.909435 4.031996 18 H 2.722722 4.640767 4.021655 4.681682 4.831243 19 O 4.025467 2.994015 4.401640 5.294994 3.937101 6 7 8 9 10 6 H 0.000000 7 H 2.493324 0.000000 8 H 4.296906 4.908671 0.000000 9 C 3.454898 2.191997 3.488111 0.000000 10 C 3.953003 3.481586 2.211481 1.486975 0.000000 11 O 3.739157 3.717813 2.297392 2.945574 2.498421 12 S 3.525179 2.797112 3.630479 2.730062 3.042661 13 C 4.514442 2.668753 4.668892 1.341378 2.490610 14 C 5.261993 4.664080 2.688246 2.498396 1.339982 15 H 5.488933 3.747644 4.965433 2.138103 2.778984 16 H 5.946989 4.959225 3.767799 2.789082 2.135782 17 H 4.697028 2.483597 5.607410 2.134576 3.488871 18 H 5.889104 5.604570 2.505466 3.495987 2.135893 19 O 4.617041 3.114150 4.695017 3.050482 3.642241 11 12 13 14 15 11 O 0.000000 12 S 1.471526 0.000000 13 C 4.085089 3.635859 0.000000 14 C 3.439794 4.105622 2.975973 0.000000 15 H 4.646274 4.380403 1.079601 2.745490 0.000000 16 H 4.266188 4.682860 2.746683 1.081561 2.141741 17 H 4.775643 4.032089 1.080035 4.055999 1.800985 18 H 3.790710 4.740221 4.056533 1.080623 3.774818 19 O 2.633792 1.426312 3.440721 4.452850 4.060516 16 17 18 19 16 H 0.000000 17 H 3.774677 0.000000 18 H 1.803817 5.136550 0.000000 19 O 4.732296 3.648111 5.197958 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 -0.904128 -1.391470 -0.535930 2 6 0 0.270270 0.097390 1.456668 3 6 0 -0.394855 -2.055700 0.577417 4 1 0 -0.331334 -3.138028 0.600592 5 6 0 0.216916 -1.282821 1.585634 6 1 0 0.746994 -1.783833 2.396205 7 1 0 0.821157 0.699017 2.180293 8 1 0 -1.196503 -1.940947 -1.432833 9 6 0 -0.775814 0.800670 0.682227 10 6 0 -1.419799 -0.003671 -0.389880 11 8 0 0.794355 -0.815311 -1.215030 12 16 0 1.619868 0.122551 -0.437641 13 6 0 -1.115970 2.068567 0.957954 14 6 0 -2.405394 0.446604 -1.178173 15 1 0 -1.878819 2.613850 0.422913 16 1 0 -2.824895 1.440310 -1.098533 17 1 0 -0.645930 2.652930 1.735166 18 1 0 -2.861454 -0.144322 -1.959557 19 8 0 1.883839 1.510661 -0.632156 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954960 1.1016543 0.9364602 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5557502248 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\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\BB_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000125 -0.000158 0.000453 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.953540236503E-02 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003070 0.000002673 -0.000006128 2 6 0.000001564 0.000008863 -0.000000342 3 6 -0.000001139 -0.000001374 0.000002626 4 1 0.000001080 -0.000000387 0.000000587 5 6 -0.000000377 -0.000008164 0.000000725 6 1 0.000001253 -0.000000614 -0.000000829 7 1 0.000000360 0.000000989 0.000000063 8 1 0.000000909 0.000002008 -0.000001047 9 6 0.000002267 0.000002695 -0.000004191 10 6 0.000003219 -0.000000706 -0.000000286 11 8 -0.000009041 -0.000011735 -0.000001381 12 16 0.000007800 0.000006619 0.000005006 13 6 -0.000001912 -0.000001128 0.000001528 14 6 -0.000001474 -0.000000584 0.000001692 15 1 -0.000000170 -0.000000003 0.000000090 16 1 -0.000000192 -0.000000020 0.000000131 17 1 0.000000203 0.000000107 -0.000000135 18 1 0.000000169 0.000000036 -0.000000200 19 8 -0.000001450 0.000000723 0.000002090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011735 RMS 0.000003340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011969 RMS 0.000002521 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 --- -0.05484 0.00213 0.01029 0.01062 0.01234 Eigenvalues --- 0.01692 0.01839 0.01931 0.01999 0.02096 Eigenvalues --- 0.02450 0.02875 0.04017 0.04419 0.04546 Eigenvalues --- 0.05326 0.06653 0.07846 0.08245 0.08540 Eigenvalues --- 0.08596 0.10208 0.10459 0.10688 0.10809 Eigenvalues --- 0.10918 0.13686 0.14577 0.14902 0.15683 Eigenvalues --- 0.17936 0.20297 0.26041 0.26384 0.26849 Eigenvalues --- 0.26899 0.27282 0.27933 0.28007 0.28069 Eigenvalues --- 0.31808 0.37100 0.37431 0.39434 0.45938 Eigenvalues --- 0.50323 0.58100 0.61592 0.72978 0.75596 Eigenvalues --- 0.77307 Eigenvectors required to have negative eigenvalues: R4 D20 D18 D19 R14 1 -0.77694 -0.20707 0.20422 0.18658 0.16878 D4 D3 D21 D7 R9 1 -0.16760 -0.16525 -0.16251 0.15034 -0.13266 RFO step: Lambda0=1.164968649D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63215 0.00000 0.00000 -0.00001 -0.00001 2.63214 R2 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R3 2.81133 0.00000 0.00000 -0.00001 -0.00001 2.81133 R4 3.62413 -0.00001 0.00000 0.00013 0.00013 3.62426 R5 2.62152 0.00001 0.00000 0.00000 0.00000 2.62152 R6 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R7 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R8 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R9 2.66452 0.00000 0.00000 0.00002 0.00002 2.66453 R10 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R11 2.80998 0.00000 0.00000 0.00000 0.00000 2.80997 R12 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R13 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R14 2.78078 0.00001 0.00000 0.00000 0.00000 2.78079 R15 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R18 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R19 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 A1 2.11132 0.00000 0.00000 0.00003 0.00003 2.11134 A2 2.08647 0.00000 0.00000 0.00000 0.00000 2.08647 A3 1.67347 -0.00001 0.00000 -0.00008 -0.00008 1.67339 A4 2.04580 0.00000 0.00000 -0.00001 -0.00001 2.04579 A5 1.66843 0.00000 0.00000 -0.00001 -0.00001 1.66842 A6 1.63233 0.00000 0.00000 0.00004 0.00004 1.63236 A7 2.10211 0.00000 0.00000 0.00001 0.00001 2.10212 A8 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A9 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A10 2.11116 0.00000 0.00000 0.00001 0.00001 2.11117 A11 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A12 2.10178 0.00000 0.00000 -0.00002 -0.00002 2.10176 A13 2.08929 0.00000 0.00000 0.00001 0.00001 2.08930 A14 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A15 2.08357 0.00000 0.00000 -0.00001 -0.00001 2.08356 A16 2.01143 0.00000 0.00000 0.00000 0.00000 2.01144 A17 2.11887 0.00000 0.00000 0.00000 0.00000 2.11887 A18 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A19 2.01005 0.00000 0.00000 0.00002 0.00002 2.01007 A20 2.10676 0.00000 0.00000 -0.00001 -0.00001 2.10675 A21 2.16631 0.00000 0.00000 -0.00001 -0.00001 2.16630 A22 2.09583 -0.00001 0.00000 -0.00001 -0.00001 2.09582 A23 2.28108 0.00000 0.00000 0.00000 0.00000 2.28108 A24 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A25 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A26 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A27 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A28 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A29 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 D1 -0.06301 0.00000 0.00000 -0.00001 -0.00001 -0.06302 D2 2.91664 0.00000 0.00000 -0.00005 -0.00005 2.91659 D3 2.77171 0.00000 0.00000 0.00005 0.00005 2.77176 D4 -0.53183 0.00000 0.00000 0.00001 0.00001 -0.53181 D5 -1.81085 0.00000 0.00000 0.00004 0.00004 -1.81081 D6 1.16880 0.00000 0.00000 0.00001 0.00001 1.16880 D7 0.51200 0.00000 0.00000 -0.00004 -0.00004 0.51196 D8 -2.61750 0.00000 0.00000 0.00003 0.00003 -2.61747 D9 -2.92514 0.00000 0.00000 0.00002 0.00002 -2.92512 D10 0.22855 0.00000 0.00000 0.00009 0.00009 0.22864 D11 -1.21236 0.00001 0.00000 0.00003 0.00003 -1.21233 D12 1.94133 0.00001 0.00000 0.00010 0.00010 1.94143 D13 -1.12025 0.00000 0.00000 -0.00014 -0.00014 -1.12039 D14 3.03369 0.00000 0.00000 -0.00015 -0.00015 3.03354 D15 0.97764 0.00000 0.00000 -0.00015 -0.00015 0.97749 D16 -3.04094 0.00000 0.00000 -0.00002 -0.00002 -3.04095 D17 -0.02873 0.00000 0.00000 -0.00003 -0.00003 -0.02876 D18 0.49161 0.00000 0.00000 -0.00006 -0.00006 0.49156 D19 -2.77936 0.00000 0.00000 -0.00007 -0.00007 -2.77944 D20 -0.47627 0.00000 0.00000 0.00002 0.00002 -0.47624 D21 2.64969 0.00000 0.00000 -0.00005 -0.00005 2.64964 D22 3.04038 0.00000 0.00000 -0.00002 -0.00002 3.04036 D23 -0.11685 0.00000 0.00000 -0.00009 -0.00009 -0.11694 D24 0.02229 0.00000 0.00000 0.00004 0.00004 0.02233 D25 -2.99138 0.00000 0.00000 0.00005 0.00005 -2.99132 D26 3.00285 0.00000 0.00000 0.00001 0.00001 3.00285 D27 -0.01082 0.00000 0.00000 0.00002 0.00002 -0.01080 D28 -0.01298 0.00000 0.00000 0.00003 0.00003 -0.01295 D29 3.11606 0.00000 0.00000 -0.00005 -0.00005 3.11601 D30 -3.13860 0.00000 0.00000 0.00010 0.00010 -3.13849 D31 -0.00956 0.00000 0.00000 0.00003 0.00003 -0.00953 D32 -3.13212 0.00000 0.00000 0.00004 0.00004 -3.13208 D33 0.01980 0.00000 0.00000 0.00005 0.00005 0.01985 D34 -0.00745 0.00000 0.00000 -0.00004 -0.00004 -0.00750 D35 -3.13872 0.00000 0.00000 -0.00003 -0.00003 -3.13875 D36 3.12222 0.00000 0.00000 -0.00004 -0.00004 3.12218 D37 -0.02147 0.00000 0.00000 -0.00005 -0.00005 -0.02153 D38 -0.00616 0.00000 0.00000 0.00004 0.00004 -0.00612 D39 3.13334 0.00000 0.00000 0.00002 0.00002 3.13336 D40 -1.84515 0.00001 0.00000 0.00021 0.00021 -1.84495 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000239 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-1.333794D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3929 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0917 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4877 -DE/DX = 0.0 ! ! R4 R(1,11) 1.9178 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3872 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0904 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4794 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0844 -DE/DX = 0.0 ! ! R9 R(3,5) 1.41 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0904 -DE/DX = 0.0 ! ! R11 R(9,10) 1.487 -DE/DX = 0.0 ! ! R12 R(9,13) 1.3414 -DE/DX = 0.0 ! ! R13 R(10,14) 1.34 -DE/DX = 0.0 ! ! R14 R(11,12) 1.4715 -DE/DX = 0.0 ! ! R15 R(12,19) 1.4263 -DE/DX = 0.0 ! ! R16 R(13,15) 1.0796 -DE/DX = 0.0 ! ! R17 R(13,17) 1.08 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0816 -DE/DX = 0.0 ! ! R19 R(14,18) 1.0806 -DE/DX = 0.0 ! ! A1 A(3,1,8) 120.9695 -DE/DX = 0.0 ! ! A2 A(3,1,10) 119.5459 -DE/DX = 0.0 ! ! A3 A(3,1,11) 95.8827 -DE/DX = 0.0 ! ! A4 A(8,1,10) 117.2157 -DE/DX = 0.0 ! ! A5 A(8,1,11) 95.594 -DE/DX = 0.0 ! ! A6 A(10,1,11) 93.5255 -DE/DX = 0.0 ! ! A7 A(5,2,7) 120.442 -DE/DX = 0.0 ! ! A8 A(5,2,9) 119.6326 -DE/DX = 0.0 ! ! A9 A(7,2,9) 116.2525 -DE/DX = 0.0 ! ! A10 A(1,3,4) 120.9605 -DE/DX = 0.0 ! ! A11 A(1,3,5) 117.9558 -DE/DX = 0.0 ! ! A12 A(4,3,5) 120.4229 -DE/DX = 0.0 ! ! A13 A(2,5,3) 119.7075 -DE/DX = 0.0 ! ! A14 A(2,5,6) 120.5004 -DE/DX = 0.0 ! ! A15 A(3,5,6) 119.38 -DE/DX = 0.0 ! ! A16 A(2,9,10) 115.2467 -DE/DX = 0.0 ! ! A17 A(2,9,13) 121.4023 -DE/DX = 0.0 ! ! A18 A(10,9,13) 123.3446 -DE/DX = 0.0 ! ! A19 A(1,10,9) 115.1676 -DE/DX = 0.0 ! ! A20 A(1,10,14) 120.7082 -DE/DX = 0.0 ! ! A21 A(9,10,14) 124.1203 -DE/DX = 0.0 ! ! A22 A(1,11,12) 120.0821 -DE/DX = 0.0 ! ! A23 A(11,12,19) 130.6961 -DE/DX = 0.0 ! ! A24 A(9,13,15) 123.6917 -DE/DX = 0.0 ! ! A25 A(9,13,17) 123.2969 -DE/DX = 0.0 ! ! A26 A(15,13,17) 113.0091 -DE/DX = 0.0 ! ! A27 A(10,14,16) 123.4153 -DE/DX = 0.0 ! ! A28 A(10,14,18) 123.5075 -DE/DX = 0.0 ! ! A29 A(16,14,18) 113.0771 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) -3.6101 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) 167.1111 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) 158.8074 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) -30.4714 -DE/DX = 0.0 ! ! D5 D(11,1,3,4) -103.7541 -DE/DX = 0.0 ! ! D6 D(11,1,3,5) 66.9671 -DE/DX = 0.0 ! ! D7 D(3,1,10,9) 29.3353 -DE/DX = 0.0 ! ! D8 D(3,1,10,14) -149.9719 -DE/DX = 0.0 ! ! D9 D(8,1,10,9) -167.5981 -DE/DX = 0.0 ! ! D10 D(8,1,10,14) 13.0947 -DE/DX = 0.0 ! ! D11 D(11,1,10,9) -69.4631 -DE/DX = 0.0 ! ! D12 D(11,1,10,14) 111.2297 -DE/DX = 0.0 ! ! D13 D(3,1,11,12) -64.1854 -DE/DX = 0.0 ! ! D14 D(8,1,11,12) 173.8177 -DE/DX = 0.0 ! ! D15 D(10,1,11,12) 56.0145 -DE/DX = 0.0 ! ! D16 D(7,2,5,3) -174.2327 -DE/DX = 0.0 ! ! D17 D(7,2,5,6) -1.6459 -DE/DX = 0.0 ! ! D18 D(9,2,5,3) 28.1673 -DE/DX = 0.0 ! ! D19 D(9,2,5,6) -159.2458 -DE/DX = 0.0 ! ! D20 D(5,2,9,10) -27.288 -DE/DX = 0.0 ! ! D21 D(5,2,9,13) 151.8163 -DE/DX = 0.0 ! ! D22 D(7,2,9,10) 174.201 -DE/DX = 0.0 ! ! D23 D(7,2,9,13) -6.6947 -DE/DX = 0.0 ! ! D24 D(1,3,5,2) 1.2771 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) -171.3932 -DE/DX = 0.0 ! ! D26 D(4,3,5,2) 172.0504 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) -0.62 -DE/DX = 0.0 ! ! D28 D(2,9,10,1) -0.7435 -DE/DX = 0.0 ! ! D29 D(2,9,10,14) 178.537 -DE/DX = 0.0 ! ! D30 D(13,9,10,1) -179.8283 -DE/DX = 0.0 ! ! D31 D(13,9,10,14) -0.5478 -DE/DX = 0.0 ! ! D32 D(2,9,13,15) -179.4573 -DE/DX = 0.0 ! ! D33 D(2,9,13,17) 1.1342 -DE/DX = 0.0 ! ! D34 D(10,9,13,15) -0.4271 -DE/DX = 0.0 ! ! D35 D(10,9,13,17) -179.8356 -DE/DX = 0.0 ! ! D36 D(1,10,14,16) 178.8899 -DE/DX = 0.0 ! ! D37 D(1,10,14,18) -1.2304 -DE/DX = 0.0 ! ! D38 D(9,10,14,16) -0.3527 -DE/DX = 0.0 ! ! D39 D(9,10,14,18) 179.527 -DE/DX = 0.0 ! ! D40 D(1,11,12,19) -105.7196 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.005789 -1.315844 -0.558721 2 6 0 0.270301 0.054247 1.456424 3 6 0 -0.554020 -2.030636 0.548111 4 1 0 -0.573811 -3.114848 0.558069 5 6 0 0.110652 -1.319258 1.568042 6 1 0 0.597057 -1.869256 2.374227 7 1 0 0.862424 0.603010 2.189441 8 1 0 -1.335379 -1.830358 -1.463425 9 6 0 -0.715234 0.845069 0.687024 10 6 0 -1.414148 0.105570 -0.397298 11 8 0 0.734946 -0.863568 -1.224505 12 16 0 1.626430 -0.001317 -0.432565 13 6 0 -0.958383 2.131902 0.977255 14 6 0 -2.358716 0.639678 -1.183473 15 1 0 -1.674724 2.740567 0.446292 16 1 0 -2.701117 1.661613 -1.093004 17 1 0 -0.448434 2.669009 1.763349 18 1 0 -2.855210 0.095004 -1.973771 19 8 0 1.996976 1.364691 -0.608873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.750702 0.000000 3 C 1.392875 2.418940 0.000000 4 H 2.161074 3.400401 1.084438 0.000000 5 C 2.401994 1.387249 1.410002 2.170870 0.000000 6 H 3.387855 2.156153 2.164652 2.494165 1.090423 7 H 3.837266 1.090443 3.411212 4.306577 2.155553 8 H 1.091716 3.828245 2.167237 2.513233 3.397356 9 C 2.511145 1.479410 2.883568 3.964539 2.478425 10 C 1.487694 2.505252 2.489376 3.462655 2.866655 11 O 1.917806 2.871526 2.483073 3.155737 2.897537 12 S 2.944907 2.326039 3.135957 3.939098 2.834958 13 C 3.774708 2.460877 4.204093 5.277499 3.660925 14 C 2.458616 3.771408 3.658673 4.507251 4.184023 15 H 4.232256 3.466958 4.902114 5.959058 4.574720 16 H 3.467686 4.232320 4.575586 5.483251 4.885980 17 H 4.645612 2.729059 4.855370 5.909435 4.031996 18 H 2.722722 4.640767 4.021655 4.681682 4.831243 19 O 4.025467 2.994015 4.401640 5.294994 3.937101 6 7 8 9 10 6 H 0.000000 7 H 2.493324 0.000000 8 H 4.296906 4.908671 0.000000 9 C 3.454898 2.191997 3.488111 0.000000 10 C 3.953003 3.481586 2.211481 1.486975 0.000000 11 O 3.739157 3.717813 2.297392 2.945574 2.498421 12 S 3.525179 2.797112 3.630479 2.730062 3.042661 13 C 4.514442 2.668753 4.668892 1.341378 2.490610 14 C 5.261993 4.664080 2.688246 2.498396 1.339982 15 H 5.488933 3.747644 4.965433 2.138103 2.778984 16 H 5.946989 4.959225 3.767799 2.789082 2.135782 17 H 4.697028 2.483597 5.607410 2.134576 3.488871 18 H 5.889104 5.604570 2.505466 3.495987 2.135893 19 O 4.617041 3.114150 4.695017 3.050482 3.642241 11 12 13 14 15 11 O 0.000000 12 S 1.471526 0.000000 13 C 4.085089 3.635859 0.000000 14 C 3.439794 4.105622 2.975973 0.000000 15 H 4.646274 4.380403 1.079601 2.745490 0.000000 16 H 4.266188 4.682860 2.746683 1.081561 2.141741 17 H 4.775643 4.032089 1.080035 4.055999 1.800985 18 H 3.790710 4.740221 4.056533 1.080623 3.774818 19 O 2.633792 1.426312 3.440721 4.452850 4.060516 16 17 18 19 16 H 0.000000 17 H 3.774677 0.000000 18 H 1.803817 5.136550 0.000000 19 O 4.732296 3.648111 5.197958 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 -0.904128 -1.391470 -0.535930 2 6 0 0.270270 0.097390 1.456668 3 6 0 -0.394855 -2.055700 0.577417 4 1 0 -0.331334 -3.138028 0.600592 5 6 0 0.216916 -1.282821 1.585634 6 1 0 0.746994 -1.783833 2.396205 7 1 0 0.821157 0.699017 2.180293 8 1 0 -1.196503 -1.940947 -1.432833 9 6 0 -0.775814 0.800670 0.682227 10 6 0 -1.419799 -0.003671 -0.389880 11 8 0 0.794355 -0.815311 -1.215030 12 16 0 1.619868 0.122551 -0.437641 13 6 0 -1.115970 2.068567 0.957954 14 6 0 -2.405394 0.446604 -1.178173 15 1 0 -1.878819 2.613850 0.422913 16 1 0 -2.824895 1.440310 -1.098533 17 1 0 -0.645930 2.652930 1.735166 18 1 0 -2.861454 -0.144322 -1.959557 19 8 0 1.883839 1.510661 -0.632156 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954960 1.1016543 0.9364602 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71658 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22842 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.877226 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345814 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.339818 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.833273 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.005654 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863393 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.832234 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856828 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.930434 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.021842 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.610827 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.830043 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.358011 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.319880 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841049 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838873 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.838983 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843402 19 O 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 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 O 0.000000 12 S 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.612416 Mulliken charges: 1 1 C 0.122774 2 C -0.345814 3 C -0.339818 4 H 0.166727 5 C -0.005654 6 H 0.136607 7 H 0.167766 8 H 0.143172 9 C 0.069566 10 C -0.021842 11 O -0.610827 12 S 1.169957 13 C -0.358011 14 C -0.319880 15 H 0.158951 16 H 0.161127 17 H 0.161017 18 H 0.156598 19 O -0.612416 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265946 2 C -0.178048 3 C -0.173091 5 C 0.130953 9 C 0.069566 10 C -0.021842 11 O -0.610827 12 S 1.169957 13 C -0.038043 14 C -0.002155 19 O -0.612416 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6162 Y= -1.0778 Z= 1.4842 Tot= 1.9350 N-N= 3.495557502248D+02 E-N=-6.274452600975D+02 KE=-3.453931099642D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RPM6|ZDO|C8H8O2S1|ZZY15|22-Feb-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-1.0057889557,-1.3158438457,-0. 5587208884|C,0.2703005249,0.0542468107,1.4564239981|C,-0.5540195526,-2 .0306357326,0.5481114569|H,-0.5738108918,-3.114847525,0.5580689901|C,0 .110651663,-1.3192576821,1.5680424651|H,0.5970570318,-1.8692556482,2.3 742271819|H,0.8624239997,0.6030098589,2.1894410506|H,-1.3353786568,-1. 8303576843,-1.4634254978|C,-0.7152335492,0.8450688966,0.6870242523|C,- 1.4141477371,0.1055701883,-0.3972979947|O,0.7349462855,-0.8635681512,- 1.2245050764|S,1.6264303616,-0.0013165832,-0.4325653849|C,-0.958382526 6,2.1319021611,0.9772547197|C,-2.35871643,0.6396775076,-1.1834733339|H ,-1.6747237598,2.7405666197,0.4462915102|H,-2.701117146,1.6616126716,- 1.0930043016|H,-0.4484341356,2.6690091413,1.7633494836|H,-2.8552099952 ,0.0950040111,-1.9737708948|O,1.9969764697,1.3646909854,-0.608872736|| Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=9.744e-009|RMSF=3 .340e-006|Dipole=-0.2768783,-0.411213,0.5777298|PG=C01 [X(C8H8O2S1)]|| @ ERROR IS THE FORCE THAT WELDS MEN TOGETHER.... TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH. TOLSTOI,MY RELIGION Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 11:26:30 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\BB_TS_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0057889557,-1.3158438457,-0.5587208884 C,0,0.2703005249,0.0542468107,1.4564239981 C,0,-0.5540195526,-2.0306357326,0.5481114569 H,0,-0.5738108918,-3.114847525,0.5580689901 C,0,0.110651663,-1.3192576821,1.5680424651 H,0,0.5970570318,-1.8692556482,2.3742271819 H,0,0.8624239997,0.6030098589,2.1894410506 H,0,-1.3353786568,-1.8303576843,-1.4634254978 C,0,-0.7152335492,0.8450688966,0.6870242523 C,0,-1.4141477371,0.1055701883,-0.3972979947 O,0,0.7349462855,-0.8635681512,-1.2245050764 S,0,1.6264303616,-0.0013165832,-0.4325653849 C,0,-0.9583825266,2.1319021611,0.9772547197 C,0,-2.35871643,0.6396775076,-1.1834733339 H,0,-1.6747237598,2.7405666197,0.4462915102 H,0,-2.701117146,1.6616126716,-1.0930043016 H,0,-0.4484341356,2.6690091413,1.7633494836 H,0,-2.8552099952,0.0950040111,-1.9737708948 O,0,1.9969764697,1.3646909854,-0.608872736 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3929 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0917 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.4877 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.9178 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3872 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0904 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4794 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0844 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.41 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.0904 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.487 calculate D2E/DX2 analytically ! ! R12 R(9,13) 1.3414 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.34 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.4715 calculate D2E/DX2 analytically ! ! R15 R(12,19) 1.4263 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.0796 calculate D2E/DX2 analytically ! ! R17 R(13,17) 1.08 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0816 calculate D2E/DX2 analytically ! ! R19 R(14,18) 1.0806 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 120.9695 calculate D2E/DX2 analytically ! ! A2 A(3,1,10) 119.5459 calculate D2E/DX2 analytically ! ! A3 A(3,1,11) 95.8827 calculate D2E/DX2 analytically ! ! A4 A(8,1,10) 117.2157 calculate D2E/DX2 analytically ! ! A5 A(8,1,11) 95.594 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 93.5255 calculate D2E/DX2 analytically ! ! A7 A(5,2,7) 120.442 calculate D2E/DX2 analytically ! ! A8 A(5,2,9) 119.6326 calculate D2E/DX2 analytically ! ! A9 A(7,2,9) 116.2525 calculate D2E/DX2 analytically ! ! A10 A(1,3,4) 120.9605 calculate D2E/DX2 analytically ! ! A11 A(1,3,5) 117.9558 calculate D2E/DX2 analytically ! ! A12 A(4,3,5) 120.4229 calculate D2E/DX2 analytically ! ! A13 A(2,5,3) 119.7075 calculate D2E/DX2 analytically ! ! A14 A(2,5,6) 120.5004 calculate D2E/DX2 analytically ! ! A15 A(3,5,6) 119.38 calculate D2E/DX2 analytically ! ! A16 A(2,9,10) 115.2467 calculate D2E/DX2 analytically ! ! A17 A(2,9,13) 121.4023 calculate D2E/DX2 analytically ! ! A18 A(10,9,13) 123.3446 calculate D2E/DX2 analytically ! ! A19 A(1,10,9) 115.1676 calculate D2E/DX2 analytically ! ! A20 A(1,10,14) 120.7082 calculate D2E/DX2 analytically ! ! A21 A(9,10,14) 124.1203 calculate D2E/DX2 analytically ! ! A22 A(1,11,12) 120.0821 calculate D2E/DX2 analytically ! ! A23 A(11,12,19) 130.6961 calculate D2E/DX2 analytically ! ! A24 A(9,13,15) 123.6917 calculate D2E/DX2 analytically ! ! A25 A(9,13,17) 123.2969 calculate D2E/DX2 analytically ! ! A26 A(15,13,17) 113.0091 calculate D2E/DX2 analytically ! ! A27 A(10,14,16) 123.4153 calculate D2E/DX2 analytically ! ! A28 A(10,14,18) 123.5075 calculate D2E/DX2 analytically ! ! A29 A(16,14,18) 113.0771 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,4) -3.6101 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) 167.1111 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) 158.8074 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) -30.4714 calculate D2E/DX2 analytically ! ! D5 D(11,1,3,4) -103.7541 calculate D2E/DX2 analytically ! ! D6 D(11,1,3,5) 66.9671 calculate D2E/DX2 analytically ! ! D7 D(3,1,10,9) 29.3353 calculate D2E/DX2 analytically ! ! D8 D(3,1,10,14) -149.9719 calculate D2E/DX2 analytically ! ! D9 D(8,1,10,9) -167.5981 calculate D2E/DX2 analytically ! ! D10 D(8,1,10,14) 13.0947 calculate D2E/DX2 analytically ! ! D11 D(11,1,10,9) -69.4631 calculate D2E/DX2 analytically ! ! D12 D(11,1,10,14) 111.2297 calculate D2E/DX2 analytically ! ! D13 D(3,1,11,12) -64.1854 calculate D2E/DX2 analytically ! ! D14 D(8,1,11,12) 173.8177 calculate D2E/DX2 analytically ! ! D15 D(10,1,11,12) 56.0145 calculate D2E/DX2 analytically ! ! D16 D(7,2,5,3) -174.2327 calculate D2E/DX2 analytically ! ! D17 D(7,2,5,6) -1.6459 calculate D2E/DX2 analytically ! ! D18 D(9,2,5,3) 28.1673 calculate D2E/DX2 analytically ! ! D19 D(9,2,5,6) -159.2458 calculate D2E/DX2 analytically ! ! D20 D(5,2,9,10) -27.288 calculate D2E/DX2 analytically ! ! D21 D(5,2,9,13) 151.8163 calculate D2E/DX2 analytically ! ! D22 D(7,2,9,10) 174.201 calculate D2E/DX2 analytically ! ! D23 D(7,2,9,13) -6.6947 calculate D2E/DX2 analytically ! ! D24 D(1,3,5,2) 1.2771 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) -171.3932 calculate D2E/DX2 analytically ! ! D26 D(4,3,5,2) 172.0504 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) -0.62 calculate D2E/DX2 analytically ! ! D28 D(2,9,10,1) -0.7435 calculate D2E/DX2 analytically ! ! D29 D(2,9,10,14) 178.537 calculate D2E/DX2 analytically ! ! D30 D(13,9,10,1) -179.8283 calculate D2E/DX2 analytically ! ! D31 D(13,9,10,14) -0.5478 calculate D2E/DX2 analytically ! ! D32 D(2,9,13,15) -179.4573 calculate D2E/DX2 analytically ! ! D33 D(2,9,13,17) 1.1342 calculate D2E/DX2 analytically ! ! D34 D(10,9,13,15) -0.4271 calculate D2E/DX2 analytically ! ! D35 D(10,9,13,17) -179.8356 calculate D2E/DX2 analytically ! ! D36 D(1,10,14,16) 178.8899 calculate D2E/DX2 analytically ! ! D37 D(1,10,14,18) -1.2304 calculate D2E/DX2 analytically ! ! D38 D(9,10,14,16) -0.3527 calculate D2E/DX2 analytically ! ! D39 D(9,10,14,18) 179.527 calculate D2E/DX2 analytically ! ! D40 D(1,11,12,19) -105.7196 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.005789 -1.315844 -0.558721 2 6 0 0.270301 0.054247 1.456424 3 6 0 -0.554020 -2.030636 0.548111 4 1 0 -0.573811 -3.114848 0.558069 5 6 0 0.110652 -1.319258 1.568042 6 1 0 0.597057 -1.869256 2.374227 7 1 0 0.862424 0.603010 2.189441 8 1 0 -1.335379 -1.830358 -1.463425 9 6 0 -0.715234 0.845069 0.687024 10 6 0 -1.414148 0.105570 -0.397298 11 8 0 0.734946 -0.863568 -1.224505 12 16 0 1.626430 -0.001317 -0.432565 13 6 0 -0.958383 2.131902 0.977255 14 6 0 -2.358716 0.639678 -1.183473 15 1 0 -1.674724 2.740567 0.446292 16 1 0 -2.701117 1.661613 -1.093004 17 1 0 -0.448434 2.669009 1.763349 18 1 0 -2.855210 0.095004 -1.973771 19 8 0 1.996976 1.364691 -0.608873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.750702 0.000000 3 C 1.392875 2.418940 0.000000 4 H 2.161074 3.400401 1.084438 0.000000 5 C 2.401994 1.387249 1.410002 2.170870 0.000000 6 H 3.387855 2.156153 2.164652 2.494165 1.090423 7 H 3.837266 1.090443 3.411212 4.306577 2.155553 8 H 1.091716 3.828245 2.167237 2.513233 3.397356 9 C 2.511145 1.479410 2.883568 3.964539 2.478425 10 C 1.487694 2.505252 2.489376 3.462655 2.866655 11 O 1.917806 2.871526 2.483073 3.155737 2.897537 12 S 2.944907 2.326039 3.135957 3.939098 2.834958 13 C 3.774708 2.460877 4.204093 5.277499 3.660925 14 C 2.458616 3.771408 3.658673 4.507251 4.184023 15 H 4.232256 3.466958 4.902114 5.959058 4.574720 16 H 3.467686 4.232320 4.575586 5.483251 4.885980 17 H 4.645612 2.729059 4.855370 5.909435 4.031996 18 H 2.722722 4.640767 4.021655 4.681682 4.831243 19 O 4.025467 2.994015 4.401640 5.294994 3.937101 6 7 8 9 10 6 H 0.000000 7 H 2.493324 0.000000 8 H 4.296906 4.908671 0.000000 9 C 3.454898 2.191997 3.488111 0.000000 10 C 3.953003 3.481586 2.211481 1.486975 0.000000 11 O 3.739157 3.717813 2.297392 2.945574 2.498421 12 S 3.525179 2.797112 3.630479 2.730062 3.042661 13 C 4.514442 2.668753 4.668892 1.341378 2.490610 14 C 5.261993 4.664080 2.688246 2.498396 1.339982 15 H 5.488933 3.747644 4.965433 2.138103 2.778984 16 H 5.946989 4.959225 3.767799 2.789082 2.135782 17 H 4.697028 2.483597 5.607410 2.134576 3.488871 18 H 5.889104 5.604570 2.505466 3.495987 2.135893 19 O 4.617041 3.114150 4.695017 3.050482 3.642241 11 12 13 14 15 11 O 0.000000 12 S 1.471526 0.000000 13 C 4.085089 3.635859 0.000000 14 C 3.439794 4.105622 2.975973 0.000000 15 H 4.646274 4.380403 1.079601 2.745490 0.000000 16 H 4.266188 4.682860 2.746683 1.081561 2.141741 17 H 4.775643 4.032089 1.080035 4.055999 1.800985 18 H 3.790710 4.740221 4.056533 1.080623 3.774818 19 O 2.633792 1.426312 3.440721 4.452850 4.060516 16 17 18 19 16 H 0.000000 17 H 3.774677 0.000000 18 H 1.803817 5.136550 0.000000 19 O 4.732296 3.648111 5.197958 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 -0.904128 -1.391470 -0.535930 2 6 0 0.270270 0.097390 1.456668 3 6 0 -0.394855 -2.055700 0.577417 4 1 0 -0.331334 -3.138028 0.600592 5 6 0 0.216916 -1.282821 1.585634 6 1 0 0.746994 -1.783833 2.396205 7 1 0 0.821157 0.699017 2.180293 8 1 0 -1.196503 -1.940947 -1.432833 9 6 0 -0.775814 0.800670 0.682227 10 6 0 -1.419799 -0.003671 -0.389880 11 8 0 0.794355 -0.815311 -1.215030 12 16 0 1.619868 0.122551 -0.437641 13 6 0 -1.115970 2.068567 0.957954 14 6 0 -2.405394 0.446604 -1.178173 15 1 0 -1.878819 2.613850 0.422913 16 1 0 -2.824895 1.440310 -1.098533 17 1 0 -0.645930 2.652930 1.735166 18 1 0 -2.861454 -0.144322 -1.959557 19 8 0 1.883839 1.510661 -0.632156 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954960 1.1016543 0.9364602 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5557502248 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\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\BB_TS_PM6.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=1902581. 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) = 0.953540236634E-02 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71658 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13394 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22842 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.877226 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345814 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.339818 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.833273 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.005654 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863393 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.832234 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856828 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.930434 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.021842 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.610826 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.830043 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.358011 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.319880 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841049 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838873 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.838983 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843402 19 O 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 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 O 0.000000 12 S 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.612416 Mulliken charges: 1 1 C 0.122774 2 C -0.345814 3 C -0.339818 4 H 0.166727 5 C -0.005654 6 H 0.136607 7 H 0.167766 8 H 0.143172 9 C 0.069566 10 C -0.021842 11 O -0.610826 12 S 1.169957 13 C -0.358011 14 C -0.319880 15 H 0.158951 16 H 0.161127 17 H 0.161017 18 H 0.156598 19 O -0.612416 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265946 2 C -0.178048 3 C -0.173091 5 C 0.130953 9 C 0.069566 10 C -0.021842 11 O -0.610826 12 S 1.169957 13 C -0.038043 14 C -0.002155 19 O -0.612416 APT charges: 1 1 C 0.317558 2 C -0.604850 3 C -0.749277 4 H 0.217138 5 C 0.316063 6 H 0.156112 7 H 0.180116 8 H 0.142612 9 C 0.124531 10 C -0.021269 11 O -0.518539 12 S 1.197312 13 C -0.441875 14 C -0.384225 15 H 0.158401 16 H 0.162701 17 H 0.213619 18 H 0.211954 19 O -0.678078 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.460171 2 C -0.424734 3 C -0.532140 5 C 0.472175 9 C 0.124531 10 C -0.021269 11 O -0.518539 12 S 1.197312 13 C -0.069856 14 C -0.009570 19 O -0.678078 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6162 Y= -1.0778 Z= 1.4842 Tot= 1.9350 N-N= 3.495557502248D+02 E-N=-6.274452600744D+02 KE=-3.453931099814D+01 Exact polarizability: 93.860 11.217 130.078 19.079 6.221 92.203 Approx polarizability: 69.763 17.930 123.288 17.783 5.506 75.218 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -482.8918 -1.3634 -1.1766 -0.0575 0.0526 0.4467 Low frequencies --- 1.7632 53.3917 97.6036 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9096313 14.0327640 46.6167347 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -482.8918 53.3917 97.6036 Red. masses -- 9.3138 4.0847 6.4752 Frc consts -- 1.2796 0.0069 0.0363 IR Inten -- 36.8347 0.2385 1.9951 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 0.19 -0.25 -0.02 0.00 0.06 0.02 -0.01 -0.03 2 6 0.24 0.05 -0.29 0.05 0.01 0.01 -0.02 -0.11 0.07 3 6 0.07 0.02 0.07 -0.02 0.01 0.07 -0.05 -0.06 -0.03 4 1 -0.28 0.01 0.07 -0.07 0.01 0.10 -0.07 -0.07 -0.07 5 6 -0.02 -0.07 -0.05 0.04 0.01 0.03 -0.07 -0.11 0.02 6 1 -0.22 0.06 0.16 0.07 0.02 0.01 -0.13 -0.16 0.03 7 1 0.11 -0.02 -0.13 0.08 0.02 -0.03 -0.04 -0.16 0.13 8 1 0.31 0.08 -0.14 -0.06 -0.03 0.08 0.03 0.03 -0.06 9 6 0.01 0.02 0.00 -0.01 -0.01 0.07 0.11 -0.02 -0.01 10 6 0.02 0.04 -0.02 0.07 0.04 -0.02 0.06 0.00 0.00 11 8 -0.36 -0.13 0.14 0.00 -0.09 0.02 0.10 -0.09 0.08 12 16 -0.07 -0.02 0.13 -0.02 -0.01 -0.04 -0.03 0.06 0.05 13 6 -0.01 0.00 0.02 -0.15 -0.08 0.21 0.32 0.06 -0.14 14 6 -0.02 -0.02 0.01 0.25 0.14 -0.19 0.07 0.05 0.02 15 1 -0.05 -0.01 0.06 -0.21 -0.10 0.28 0.45 0.16 -0.24 16 1 -0.11 -0.06 0.09 0.35 0.19 -0.28 0.10 0.06 0.04 17 1 0.01 0.01 0.00 -0.21 -0.12 0.28 0.38 0.05 -0.17 18 1 0.03 0.00 -0.03 0.32 0.17 -0.25 0.04 0.07 0.01 19 8 -0.04 -0.01 -0.01 -0.13 0.00 -0.14 -0.41 0.12 -0.07 4 5 6 A A A Frequencies -- 146.6938 181.2516 222.1743 Red. masses -- 6.8150 10.3115 5.5516 Frc consts -- 0.0864 0.1996 0.1615 IR Inten -- 5.2150 0.3190 14.9203 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.09 -0.12 -0.04 0.06 0.00 0.22 0.10 -0.07 2 6 -0.06 0.01 0.00 0.11 0.14 -0.15 -0.22 0.03 0.28 3 6 -0.08 0.05 -0.10 0.03 0.12 -0.01 0.22 0.05 -0.09 4 1 -0.10 0.04 -0.13 0.04 0.12 0.03 0.38 0.06 -0.21 5 6 -0.12 0.01 -0.04 0.12 0.16 -0.09 -0.03 0.02 0.09 6 1 -0.18 -0.04 -0.03 0.20 0.18 -0.12 -0.07 0.00 0.10 7 1 -0.07 -0.03 0.04 0.18 0.20 -0.24 -0.30 0.02 0.34 8 1 0.12 0.16 -0.19 -0.07 0.04 0.02 0.19 0.12 -0.08 9 6 -0.04 0.04 0.01 0.02 0.10 -0.08 -0.06 0.05 0.12 10 6 -0.01 0.07 -0.03 -0.01 0.07 -0.04 0.08 0.05 0.04 11 8 0.25 -0.14 0.13 0.14 -0.14 -0.12 -0.04 -0.03 -0.16 12 16 0.14 -0.01 0.08 0.14 -0.21 -0.03 -0.05 -0.10 -0.05 13 6 -0.14 -0.02 0.13 -0.12 0.04 0.03 -0.03 0.10 -0.01 14 6 -0.20 0.00 0.17 -0.11 0.03 0.06 0.06 0.00 0.04 15 1 -0.16 -0.01 0.17 -0.23 -0.02 0.13 0.11 0.12 -0.20 16 1 -0.32 -0.06 0.32 -0.13 0.02 0.09 -0.07 -0.06 0.13 17 1 -0.21 -0.07 0.21 -0.11 0.05 0.02 -0.15 0.11 0.04 18 1 -0.24 0.01 0.18 -0.18 0.00 0.12 0.17 0.02 -0.03 19 8 0.00 -0.03 -0.33 -0.39 -0.03 0.39 -0.05 -0.11 -0.04 7 8 9 A A A Frequencies -- 252.8190 296.5456 327.8719 Red. masses -- 4.6267 11.4237 3.0702 Frc consts -- 0.1742 0.5919 0.1945 IR Inten -- 13.9095 40.5979 16.2660 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.03 -0.01 0.00 0.05 -0.03 0.03 0.01 2 6 -0.02 0.02 -0.03 0.03 -0.02 -0.01 -0.01 0.03 -0.04 3 6 0.18 -0.01 -0.12 -0.07 0.00 0.07 0.02 0.03 -0.03 4 1 0.38 -0.01 -0.24 -0.13 0.00 0.10 0.06 0.03 -0.04 5 6 0.24 0.00 -0.16 -0.13 -0.01 0.11 0.02 0.04 -0.03 6 1 0.47 0.01 -0.30 -0.29 -0.01 0.22 0.05 0.05 -0.04 7 1 -0.10 0.04 0.03 0.02 -0.02 0.00 0.00 0.03 -0.04 8 1 -0.21 0.01 0.05 0.11 0.00 0.01 -0.04 0.03 0.02 9 6 -0.10 -0.01 0.03 0.02 -0.02 -0.01 -0.02 0.06 -0.02 10 6 -0.13 -0.01 0.05 -0.03 -0.01 0.02 -0.01 0.05 -0.02 11 8 -0.04 0.03 0.08 -0.21 0.50 -0.21 0.08 -0.03 -0.07 12 16 -0.01 -0.05 0.17 0.27 -0.12 0.13 -0.09 0.00 0.06 13 6 0.00 0.04 -0.10 0.04 -0.03 0.06 0.16 0.06 0.19 14 6 0.00 0.11 -0.05 0.00 -0.15 -0.10 -0.04 -0.19 -0.12 15 1 -0.01 0.02 -0.12 0.01 -0.01 0.12 0.20 0.27 0.37 16 1 0.11 0.16 -0.08 -0.05 -0.16 -0.27 -0.21 -0.25 -0.31 17 1 0.07 0.11 -0.20 0.10 -0.06 0.04 0.32 -0.15 0.26 18 1 0.02 0.18 -0.11 0.11 -0.27 -0.07 0.10 -0.40 -0.06 19 8 -0.02 -0.07 -0.10 -0.20 -0.04 -0.21 0.02 -0.03 -0.01 10 11 12 A A A Frequencies -- 334.9952 401.4661 427.4622 Red. masses -- 7.2796 2.5835 3.0200 Frc consts -- 0.4813 0.2453 0.3251 IR Inten -- 72.0751 0.0323 2.6813 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 0.01 0.02 -0.06 0.00 0.05 0.02 -0.01 2 6 -0.15 -0.03 0.06 -0.04 0.03 -0.05 0.05 0.00 -0.10 3 6 -0.01 -0.02 -0.03 0.16 0.02 0.00 -0.05 -0.01 0.03 4 1 0.00 -0.02 -0.12 0.40 0.03 -0.05 -0.10 -0.02 0.05 5 6 0.04 -0.05 -0.06 -0.08 0.06 0.12 -0.06 0.00 0.01 6 1 0.19 -0.05 -0.16 -0.27 0.14 0.28 -0.11 0.02 0.05 7 1 -0.15 -0.05 0.07 -0.09 0.11 -0.07 0.17 0.00 -0.19 8 1 -0.01 0.11 -0.01 0.07 -0.12 0.03 0.16 0.08 -0.08 9 6 -0.16 0.00 0.11 -0.06 -0.07 -0.11 -0.17 -0.04 0.16 10 6 -0.15 0.04 0.07 -0.11 -0.08 -0.06 -0.14 -0.07 0.18 11 8 -0.16 -0.08 0.30 -0.01 -0.01 0.02 0.12 -0.02 -0.12 12 16 0.21 0.01 -0.19 0.02 0.00 -0.02 0.00 0.01 0.00 13 6 0.08 0.08 0.06 0.10 -0.07 0.07 0.01 0.05 -0.04 14 6 -0.03 -0.11 -0.16 -0.06 0.13 -0.02 0.06 0.02 -0.01 15 1 0.17 0.21 0.08 0.07 0.10 0.30 -0.17 -0.05 0.12 16 1 -0.21 -0.19 -0.31 0.15 0.21 0.11 -0.09 -0.05 0.14 17 1 0.24 0.02 0.02 0.32 -0.24 0.07 0.36 0.24 -0.39 18 1 0.26 -0.23 -0.25 -0.21 0.30 -0.05 0.38 0.19 -0.32 19 8 -0.01 0.08 0.07 0.00 0.01 0.01 0.02 0.01 0.00 13 14 15 A A A Frequencies -- 455.3115 490.9820 550.0987 Red. masses -- 2.7442 3.6162 3.3719 Frc consts -- 0.3352 0.5136 0.6012 IR Inten -- 7.1853 3.2496 3.2694 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 -0.03 -0.07 0.17 0.01 -0.08 -0.10 -0.17 2 6 -0.05 0.00 0.08 0.16 -0.06 0.09 0.06 0.14 0.14 3 6 -0.11 0.10 0.12 0.06 0.17 -0.05 -0.06 0.12 -0.10 4 1 -0.42 0.08 0.26 0.19 0.16 -0.26 0.00 0.13 0.07 5 6 0.17 0.01 0.02 0.00 -0.05 0.15 -0.04 0.17 -0.09 6 1 0.42 -0.03 -0.17 -0.21 -0.17 0.21 -0.08 0.03 -0.13 7 1 -0.08 0.10 0.02 0.16 -0.03 0.06 0.02 0.13 0.17 8 1 0.16 -0.07 0.01 -0.09 0.14 0.03 -0.10 -0.10 -0.16 9 6 -0.09 -0.13 0.01 0.12 -0.11 0.04 0.06 -0.06 0.01 10 6 -0.02 0.00 -0.13 -0.12 0.12 0.01 0.07 -0.10 0.01 11 8 0.02 0.01 -0.05 0.03 -0.03 0.01 -0.06 0.02 0.08 12 16 0.00 0.00 0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 13 6 0.07 -0.09 -0.01 -0.01 -0.14 -0.08 0.05 -0.07 0.02 14 6 -0.08 0.06 -0.03 -0.10 -0.01 -0.12 0.07 -0.06 0.04 15 1 0.26 0.07 -0.12 -0.18 -0.39 -0.10 -0.23 -0.20 0.30 16 1 -0.22 -0.02 0.24 -0.23 -0.06 -0.32 -0.15 -0.18 0.31 17 1 0.04 -0.21 0.10 -0.04 0.09 -0.24 0.34 0.04 -0.24 18 1 0.01 0.21 -0.20 0.06 -0.19 -0.08 0.31 0.09 -0.21 19 8 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 16 17 18 A A A Frequencies -- 596.8158 603.7313 720.9640 Red. masses -- 1.1846 1.4056 3.5495 Frc consts -- 0.2486 0.3018 1.0870 IR Inten -- 5.4538 5.3311 5.5888 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.00 -0.02 0.00 0.07 0.07 0.03 0.02 2 6 -0.06 -0.02 0.04 -0.03 -0.05 -0.03 -0.02 0.03 0.07 3 6 -0.02 -0.02 0.02 0.04 -0.05 0.02 -0.04 -0.05 0.02 4 1 -0.13 -0.02 0.04 0.03 -0.05 -0.02 -0.10 -0.05 0.05 5 6 0.04 -0.02 -0.01 0.01 -0.05 0.03 0.02 0.02 -0.07 6 1 0.11 -0.02 -0.05 -0.01 0.00 0.07 0.06 0.02 -0.09 7 1 -0.15 -0.03 0.12 -0.08 -0.05 0.02 -0.27 -0.03 0.31 8 1 0.08 0.02 -0.01 -0.13 -0.04 0.13 0.32 0.15 -0.14 9 6 0.02 0.02 -0.04 0.04 0.05 -0.06 0.22 0.08 -0.20 10 6 0.00 0.01 -0.01 0.05 0.06 -0.07 -0.24 -0.09 0.20 11 8 0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.02 -0.03 12 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 6 -0.01 0.00 0.00 -0.02 0.02 0.00 -0.01 -0.03 0.01 14 6 -0.01 0.01 -0.01 -0.02 0.01 0.00 0.00 0.03 -0.03 15 1 -0.43 -0.19 0.42 -0.21 -0.07 0.19 0.03 -0.02 -0.03 16 1 0.20 0.12 -0.20 -0.48 -0.21 0.43 -0.06 0.00 0.00 17 1 0.39 0.18 -0.36 0.12 0.09 -0.13 -0.30 -0.17 0.30 18 1 -0.24 -0.09 0.20 0.37 0.21 -0.38 0.30 0.16 -0.31 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 779.3095 823.6067 840.7422 Red. masses -- 1.4031 5.1095 2.8434 Frc consts -- 0.5021 2.0421 1.1842 IR Inten -- 112.2704 0.7740 1.6258 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 -0.08 -0.03 -0.18 -0.01 0.15 0.07 2 6 0.00 -0.02 0.00 -0.09 -0.17 -0.09 -0.12 0.01 -0.11 3 6 -0.06 -0.01 0.02 0.00 0.30 -0.04 -0.06 0.05 0.02 4 1 0.44 0.01 -0.22 -0.25 0.26 -0.07 0.30 0.07 -0.31 5 6 -0.03 0.01 0.04 0.14 -0.15 0.23 -0.04 0.03 -0.01 6 1 0.35 -0.04 -0.23 0.13 -0.26 0.14 0.22 0.12 -0.13 7 1 0.37 0.03 -0.33 0.05 -0.03 -0.30 -0.28 0.10 -0.06 8 1 0.49 0.12 -0.21 -0.19 -0.15 -0.06 -0.17 0.21 0.08 9 6 0.01 0.02 -0.01 0.00 0.12 -0.12 -0.04 -0.10 -0.09 10 6 0.01 0.00 -0.02 -0.02 -0.14 0.10 0.09 0.04 0.10 11 8 0.02 0.07 0.08 0.00 0.01 0.03 -0.03 -0.04 -0.03 12 16 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 13 6 0.00 0.01 0.00 -0.06 0.12 0.00 0.00 -0.15 -0.07 14 6 0.00 0.00 -0.01 0.10 -0.08 0.06 0.12 -0.01 0.12 15 1 -0.05 -0.02 0.03 -0.07 0.26 0.17 0.05 0.04 0.09 16 1 -0.03 -0.01 0.05 0.27 0.00 0.16 -0.01 -0.07 -0.04 17 1 0.00 0.02 -0.01 -0.03 -0.04 0.11 0.21 -0.39 0.01 18 1 -0.01 0.02 -0.01 0.07 0.08 -0.03 0.29 -0.25 0.18 19 8 -0.02 -0.06 0.00 0.00 0.00 0.00 0.01 0.03 0.00 22 23 24 A A A Frequencies -- 856.1111 916.8088 947.1507 Red. masses -- 2.6353 1.4187 1.5577 Frc consts -- 1.1380 0.7026 0.8233 IR Inten -- 6.6314 2.7871 7.9033 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.04 0.03 0.00 -0.01 -0.03 -0.12 -0.07 2 6 -0.03 0.00 -0.05 -0.07 0.01 0.06 -0.03 -0.02 -0.05 3 6 0.09 -0.02 -0.07 0.08 -0.04 -0.05 0.02 0.01 0.02 4 1 -0.68 -0.04 0.28 -0.35 -0.05 0.21 0.06 0.01 0.19 5 6 0.05 0.02 -0.04 -0.07 0.02 0.03 0.02 0.00 0.04 6 1 -0.38 0.10 0.27 0.28 0.01 -0.21 0.06 0.08 0.06 7 1 -0.03 0.06 -0.10 0.56 0.07 -0.48 -0.18 0.02 0.04 8 1 0.06 0.17 -0.04 -0.26 -0.04 0.10 0.29 -0.09 -0.18 9 6 -0.03 -0.04 -0.03 0.03 0.00 -0.03 0.00 0.00 0.01 10 6 0.01 0.03 0.05 -0.02 0.01 0.02 0.00 0.04 0.00 11 8 0.10 0.14 0.13 -0.02 -0.03 -0.02 -0.01 -0.01 0.00 12 16 -0.05 -0.01 -0.05 0.01 0.00 0.02 0.00 0.00 0.00 13 6 0.00 -0.05 -0.03 0.01 -0.02 -0.01 0.02 0.00 0.03 14 6 0.03 0.01 0.03 -0.01 0.03 0.01 -0.01 0.13 0.06 15 1 0.05 0.04 0.01 -0.05 -0.03 0.06 -0.01 -0.14 -0.09 16 1 -0.02 -0.01 -0.08 -0.09 0.00 -0.12 -0.42 -0.06 -0.45 17 1 0.06 -0.15 0.02 0.01 -0.07 0.02 -0.08 0.14 -0.03 18 1 0.09 -0.11 0.08 0.09 -0.07 0.01 0.36 -0.39 0.17 19 8 -0.04 -0.14 0.01 0.01 0.04 -0.01 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 949.8976 980.5312 989.3916 Red. masses -- 1.5537 1.5750 1.5624 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4812 2.6622 47.8475 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.04 -0.02 -0.03 -0.12 0.01 0.06 2 6 0.08 0.01 0.10 0.11 0.00 -0.03 0.03 0.00 -0.02 3 6 -0.02 -0.03 0.00 0.03 0.00 -0.01 0.10 0.01 -0.05 4 1 0.06 -0.03 -0.04 -0.05 0.00 0.08 -0.39 -0.01 0.15 5 6 0.05 -0.03 -0.01 -0.12 0.00 0.07 -0.05 0.00 0.05 6 1 -0.23 -0.15 0.10 0.53 -0.09 -0.39 0.24 -0.01 -0.14 7 1 0.19 -0.03 0.02 -0.31 -0.12 0.39 -0.16 -0.01 0.14 8 1 0.16 0.02 -0.09 -0.31 -0.15 0.18 0.63 0.27 -0.35 9 6 -0.03 0.02 -0.02 -0.01 0.01 0.01 -0.01 0.00 0.01 10 6 0.01 0.01 -0.01 -0.02 0.00 0.00 0.03 0.01 -0.01 11 8 -0.01 -0.02 -0.01 0.04 0.04 0.03 -0.04 -0.04 -0.02 12 16 0.00 0.00 0.01 -0.01 0.01 -0.02 0.00 -0.01 0.01 13 6 -0.11 0.03 -0.10 -0.04 0.01 -0.02 -0.01 -0.01 0.00 14 6 -0.01 0.05 0.01 -0.02 0.02 0.00 0.02 -0.04 -0.02 15 1 0.05 0.56 0.33 0.07 0.21 0.04 0.03 0.05 0.00 16 1 -0.15 -0.02 -0.13 -0.03 0.02 -0.11 0.07 -0.02 0.20 17 1 0.30 -0.45 0.08 0.11 -0.11 -0.01 0.07 -0.02 -0.03 18 1 0.10 -0.12 0.06 0.03 -0.03 0.00 -0.11 0.08 -0.01 19 8 0.00 0.02 0.00 -0.01 -0.05 0.01 0.01 0.05 0.00 28 29 30 A A A Frequencies -- 1028.5594 1039.6130 1138.6292 Red. masses -- 1.3860 1.3606 1.5365 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0435 102.9289 7.8832 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 2 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.06 0.05 0.04 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 -0.02 4 1 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.08 -0.12 -0.23 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.11 6 1 -0.03 0.01 0.02 -0.02 0.00 0.01 0.11 0.05 0.10 7 1 0.06 0.01 -0.06 0.03 0.01 -0.03 -0.27 0.59 -0.16 8 1 -0.04 -0.01 0.02 0.06 0.01 -0.02 -0.33 0.47 -0.25 9 6 0.04 0.02 -0.04 0.01 0.00 -0.01 -0.03 0.00 -0.04 10 6 -0.02 -0.01 0.02 0.04 0.02 -0.03 0.01 0.02 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 6 -0.11 -0.05 0.11 -0.04 -0.02 0.04 0.01 0.01 0.02 14 6 0.04 0.02 -0.04 -0.11 -0.06 0.11 0.00 0.00 0.00 15 1 0.45 0.20 -0.44 0.15 0.07 -0.15 0.00 -0.02 -0.02 16 1 -0.16 -0.08 0.14 0.45 0.22 -0.42 0.00 0.00 -0.01 17 1 0.44 0.22 -0.43 0.16 0.07 -0.15 -0.06 0.09 -0.01 18 1 -0.14 -0.08 0.14 0.44 0.23 -0.43 -0.02 0.03 -0.01 19 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 31 32 33 A A A Frequencies -- 1146.1822 1168.0593 1182.6664 Red. masses -- 1.4811 9.6135 1.0942 Frc consts -- 1.1464 7.7279 0.9017 IR Inten -- 31.9926 180.9436 7.8226 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.08 -0.09 0.00 0.03 -0.02 0.00 -0.03 2 6 -0.05 -0.04 -0.03 0.01 0.05 0.04 -0.01 0.02 0.00 3 6 0.00 -0.02 0.03 0.03 -0.02 0.00 -0.01 -0.02 0.00 4 1 0.28 0.01 0.47 -0.31 -0.05 -0.52 -0.28 -0.05 -0.56 5 6 0.02 0.01 0.01 0.00 -0.03 0.03 0.00 0.00 0.02 6 1 0.14 0.44 0.20 0.02 -0.03 0.00 0.21 0.62 0.26 7 1 0.07 -0.23 0.05 0.02 0.24 -0.15 0.09 -0.17 0.09 8 1 -0.20 0.34 -0.24 0.24 -0.10 -0.03 0.07 -0.20 0.07 9 6 0.06 0.00 0.06 -0.01 0.00 -0.02 0.04 0.00 0.04 10 6 0.00 0.09 0.04 0.01 -0.04 -0.03 0.00 -0.03 -0.01 11 8 0.00 -0.01 -0.01 -0.12 -0.15 -0.13 0.01 0.01 0.01 12 16 0.01 0.03 0.00 0.12 0.32 0.03 -0.01 -0.01 0.00 13 6 -0.03 -0.03 -0.04 0.00 0.01 0.03 -0.01 0.00 -0.01 14 6 -0.02 -0.04 -0.04 0.01 0.01 0.02 0.00 0.01 0.00 15 1 0.01 0.08 0.05 0.03 0.00 -0.03 0.01 0.04 0.03 16 1 0.07 0.02 0.07 -0.01 -0.01 0.00 -0.03 0.00 -0.03 17 1 0.11 -0.18 0.02 0.00 0.10 -0.06 0.03 -0.05 0.01 18 1 -0.15 0.16 -0.08 0.09 -0.07 0.02 0.00 -0.01 0.00 19 8 -0.01 -0.04 0.01 -0.10 -0.49 0.07 0.00 0.02 0.00 34 35 36 A A A Frequencies -- 1243.9538 1305.8644 1328.8552 Red. masses -- 1.3948 1.3362 1.2509 Frc consts -- 1.2717 1.3426 1.3015 IR Inten -- 0.6711 15.7658 19.1390 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.04 -0.02 0.09 0.00 0.01 0.01 0.04 2 6 0.03 0.01 0.02 0.05 -0.05 0.05 -0.02 -0.03 -0.02 3 6 0.00 0.02 0.01 -0.02 -0.01 -0.05 0.01 0.04 0.01 4 1 -0.02 0.02 -0.02 0.19 0.01 0.40 -0.02 0.03 -0.02 5 6 0.01 0.02 0.01 -0.02 -0.04 -0.02 -0.02 0.01 -0.03 6 1 0.02 0.04 0.02 0.13 0.39 0.15 -0.02 0.01 -0.03 7 1 0.30 -0.56 0.27 -0.05 0.17 -0.06 -0.09 0.11 -0.08 8 1 -0.25 0.55 -0.21 0.07 -0.14 0.10 -0.06 0.16 -0.04 9 6 -0.08 0.00 -0.08 -0.03 -0.02 -0.04 0.06 -0.03 0.05 10 6 0.01 -0.11 -0.06 -0.02 -0.04 -0.04 0.02 -0.08 -0.02 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.02 0.02 0.03 0.01 0.00 0.01 0.00 -0.03 -0.02 14 6 0.01 0.03 0.03 0.00 0.01 0.00 0.02 0.00 0.02 15 1 -0.01 -0.08 -0.06 0.06 0.26 0.19 0.10 0.41 0.31 16 1 -0.07 -0.02 -0.08 0.19 0.07 0.23 -0.32 -0.12 -0.40 17 1 -0.08 0.13 -0.02 -0.24 0.31 -0.09 -0.25 0.32 -0.11 18 1 0.11 -0.11 0.05 0.24 -0.30 0.09 -0.25 0.34 -0.09 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.5211 1371.1310 1433.9769 Red. masses -- 1.3759 2.4256 4.2651 Frc consts -- 1.4654 2.6868 5.1672 IR Inten -- 4.7657 26.3541 10.1873 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.01 -0.01 -0.03 -0.06 -0.12 0.23 -0.12 2 6 -0.05 0.03 -0.04 0.04 0.04 0.04 -0.11 0.25 -0.11 3 6 0.02 0.00 0.05 -0.01 -0.05 -0.02 -0.04 -0.21 -0.04 4 1 -0.13 -0.02 -0.27 0.00 -0.04 -0.03 0.19 -0.15 0.34 5 6 0.01 0.04 0.01 0.02 0.00 0.04 0.11 -0.02 0.18 6 1 -0.09 -0.26 -0.11 0.03 0.00 0.04 -0.05 -0.47 -0.03 7 1 0.05 -0.13 0.04 0.22 -0.33 0.18 0.17 -0.31 0.20 8 1 -0.08 0.13 -0.09 0.17 -0.35 0.10 0.09 -0.31 0.10 9 6 0.05 -0.03 0.04 -0.15 -0.03 -0.17 0.09 0.00 0.09 10 6 -0.03 0.06 0.00 0.02 0.19 0.12 0.00 -0.12 -0.05 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 13 6 0.01 -0.05 -0.02 0.04 -0.07 0.01 0.01 -0.03 -0.01 14 6 -0.04 0.01 -0.04 0.05 -0.06 0.02 0.02 0.00 0.02 15 1 0.10 0.34 0.27 0.07 0.15 0.14 0.04 0.07 0.08 16 1 0.29 0.12 0.36 -0.08 -0.07 -0.12 -0.06 -0.04 -0.10 17 1 -0.24 0.27 -0.11 -0.31 0.36 -0.13 -0.01 0.01 -0.01 18 1 0.23 -0.33 0.07 -0.26 0.36 -0.07 0.00 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1491.2250 1600.3697 1761.1616 Red. masses -- 9.7028 8.6316 9.9170 Frc consts -- 12.7125 13.0251 18.1230 IR Inten -- 233.3524 50.8570 3.2584 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.11 -0.22 0.16 -0.22 0.26 -0.01 -0.01 -0.01 2 6 0.00 0.22 0.10 -0.05 0.43 -0.05 0.04 -0.05 0.03 3 6 0.26 0.06 0.51 -0.13 0.21 -0.28 0.01 0.00 0.02 4 1 0.07 0.00 -0.07 0.13 0.15 0.28 -0.01 -0.01 0.00 5 6 -0.18 -0.41 -0.25 -0.02 -0.46 0.01 0.00 -0.02 -0.01 6 1 0.06 -0.01 -0.09 0.18 0.20 0.21 0.00 0.00 0.03 7 1 0.07 0.28 -0.12 0.13 0.02 0.12 -0.06 0.12 -0.03 8 1 -0.09 0.15 -0.24 -0.01 0.16 0.07 -0.04 0.02 -0.04 9 6 -0.02 -0.02 -0.07 0.02 0.01 0.03 -0.15 0.63 0.15 10 6 0.03 -0.01 0.01 0.01 0.03 0.02 -0.17 0.01 -0.17 11 8 0.09 0.07 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 12 16 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 0.01 0.02 0.02 -0.06 -0.01 0.13 -0.49 -0.11 14 6 0.02 -0.02 0.02 -0.04 0.02 -0.03 0.12 -0.05 0.10 15 1 -0.01 -0.07 -0.01 0.05 0.00 0.04 0.19 -0.14 0.14 16 1 -0.02 -0.03 -0.03 -0.01 0.04 0.03 0.03 -0.08 -0.01 17 1 -0.01 0.05 -0.01 -0.03 0.00 -0.03 -0.11 -0.15 -0.19 18 1 0.00 0.02 -0.01 0.00 -0.02 -0.02 0.06 0.02 0.07 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1767.6403 2723.0428 2728.1416 Red. masses -- 9.8020 1.0945 1.0950 Frc consts -- 18.0449 4.7818 4.8015 IR Inten -- 3.6707 37.0287 40.8707 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 2 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.01 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.02 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 5 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 0.03 7 1 -0.04 0.01 -0.03 0.01 0.01 0.01 -0.06 -0.07 -0.08 8 1 0.07 -0.09 0.03 0.04 0.08 0.13 0.00 0.00 0.00 9 6 -0.10 0.20 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.48 -0.24 0.38 0.00 0.01 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.05 -0.17 -0.03 0.01 0.00 0.01 -0.06 0.00 -0.06 14 6 -0.39 0.18 -0.31 0.00 0.08 0.04 0.00 0.01 0.00 15 1 0.07 -0.05 0.05 -0.05 0.04 -0.04 0.50 -0.40 0.33 16 1 -0.09 0.27 0.03 0.31 -0.65 -0.02 0.03 -0.07 0.00 17 1 -0.07 -0.02 -0.08 -0.03 -0.04 -0.05 0.26 0.40 0.47 18 1 -0.11 -0.17 -0.20 -0.30 -0.32 -0.48 -0.03 -0.04 -0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1181 2743.3531 2753.0353 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7334 4.7445 4.7933 IR Inten -- 96.1860 23.7582 127.2383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.02 0.03 0.02 -0.03 -0.03 -0.04 3 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 4 1 0.01 -0.14 0.00 -0.01 0.10 0.00 -0.01 0.23 -0.01 5 6 0.00 0.00 0.00 -0.03 0.03 -0.04 -0.02 0.01 -0.03 6 1 -0.02 0.02 -0.02 0.39 -0.37 0.61 0.25 -0.25 0.40 7 1 0.05 0.06 0.07 -0.28 -0.30 -0.36 0.41 0.45 0.53 8 1 0.26 0.49 0.80 0.03 0.05 0.09 -0.01 -0.02 -0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 -0.01 0.01 -0.05 0.04 -0.03 0.07 -0.06 0.05 16 1 -0.06 0.12 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 17 1 0.01 0.01 0.02 -0.02 -0.04 -0.04 0.00 0.00 0.00 18 1 0.04 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0444 2779.5128 2788.2664 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3800 220.5277 122.7431 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 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.01 0.00 4 1 -0.05 0.94 -0.03 0.01 -0.13 0.00 0.00 -0.08 0.00 5 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.10 0.10 -0.16 0.01 -0.01 0.01 0.02 -0.02 0.04 7 1 -0.05 -0.06 -0.07 0.00 0.00 0.00 0.03 0.04 0.05 8 1 0.04 0.07 0.11 -0.01 -0.02 -0.04 -0.01 -0.02 -0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.01 0.03 0.01 0.01 -0.05 -0.01 14 6 0.01 0.00 0.01 0.04 -0.02 0.04 0.02 -0.01 0.02 15 1 -0.02 0.02 -0.01 0.22 -0.16 0.16 -0.43 0.30 -0.30 16 1 -0.04 0.11 0.01 -0.23 0.54 0.04 -0.12 0.28 0.02 17 1 0.01 0.01 0.01 -0.15 -0.18 -0.24 0.28 0.35 0.47 18 1 -0.05 -0.07 -0.09 -0.28 -0.35 -0.47 -0.14 -0.18 -0.24 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 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 8 and mass 15.99491 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.088961638.210071927.19483 X 0.99026 -0.11579 0.07725 Y 0.11428 0.99316 0.02377 Z -0.07947 -0.01471 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05287 0.04494 Rotational constants (GHZ): 1.29550 1.10165 0.93646 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.1 (Joules/Mol) 82.37000 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.82 140.43 211.06 260.78 319.66 (Kelvin) 363.75 426.66 471.73 481.98 577.62 615.02 655.09 706.41 791.47 858.68 868.63 1037.31 1121.25 1184.98 1209.64 1231.75 1319.08 1362.74 1366.69 1410.76 1423.51 1479.87 1495.77 1638.23 1649.10 1680.57 1701.59 1789.77 1878.85 1911.92 1934.46 1972.75 2063.17 2145.54 2302.57 2533.92 2543.24 3917.85 3925.18 3936.66 3947.07 3961.00 3986.91 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151998 Sum of electronic and thermal Free Energies= 0.105055 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.804 38.811 98.802 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.671 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.502 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.315 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115955D-43 -43.935710 -101.165711 Total V=0 0.276595D+17 16.441845 37.858747 Vib (Bot) 0.180423D-57 -57.743707 -132.959800 Vib (Bot) 1 0.387051D+01 0.587768 1.353385 Vib (Bot) 2 0.210363D+01 0.322969 0.743663 Vib (Bot) 3 0.138357D+01 0.141000 0.324664 Vib (Bot) 4 0.110765D+01 0.044404 0.102243 Vib (Bot) 5 0.889494D+00 -0.050857 -0.117102 Vib (Bot) 6 0.770946D+00 -0.112976 -0.260137 Vib (Bot) 7 0.642548D+00 -0.192094 -0.442313 Vib (Bot) 8 0.570620D+00 -0.243653 -0.561032 Vib (Bot) 9 0.556036D+00 -0.254897 -0.586923 Vib (Bot) 10 0.443487D+00 -0.353119 -0.813087 Vib (Bot) 11 0.408418D+00 -0.388895 -0.895464 Vib (Bot) 12 0.375009D+00 -0.425958 -0.980805 Vib (Bot) 13 0.337413D+00 -0.471838 -1.086447 Vib (Bot) 14 0.285254D+00 -0.544769 -1.254376 Vib (Bot) 15 0.251013D+00 -0.600304 -1.382250 Vib (Bot) 16 0.246379D+00 -0.608397 -1.400886 Vib (V=0) 0.430375D+03 2.633847 6.064657 Vib (V=0) 1 0.440267D+01 0.643716 1.482211 Vib (V=0) 2 0.266223D+01 0.425246 0.979165 Vib (V=0) 3 0.197114D+01 0.294717 0.678612 Vib (V=0) 4 0.171528D+01 0.234334 0.539574 Vib (V=0) 5 0.152039D+01 0.181956 0.418968 Vib (V=0) 6 0.141889D+01 0.151949 0.349875 Vib (V=0) 7 0.131417D+01 0.118651 0.273203 Vib (V=0) 8 0.125869D+01 0.099918 0.230070 Vib (V=0) 9 0.124778D+01 0.096138 0.221366 Vib (V=0) 10 0.116834D+01 0.067570 0.155585 Vib (V=0) 11 0.114560D+01 0.059035 0.135932 Vib (V=0) 12 0.112501D+01 0.051155 0.117788 Vib (V=0) 13 0.110320D+01 0.042653 0.098213 Vib (V=0) 14 0.107565D+01 0.031670 0.072922 Vib (V=0) 15 0.105947D+01 0.025089 0.057770 Vib (V=0) 16 0.105741D+01 0.024242 0.055820 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750729D+06 5.875483 13.528801 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003067 0.000002677 -0.000006132 2 6 0.000001566 0.000008867 -0.000000345 3 6 -0.000001135 -0.000001374 0.000002631 4 1 0.000001080 -0.000000387 0.000000587 5 6 -0.000000379 -0.000008170 0.000000723 6 1 0.000001253 -0.000000614 -0.000000829 7 1 0.000000360 0.000000989 0.000000063 8 1 0.000000909 0.000002008 -0.000001047 9 6 0.000002264 0.000002693 -0.000004189 10 6 0.000003222 -0.000000705 -0.000000288 11 8 -0.000009046 -0.000011737 -0.000001382 12 16 0.000007799 0.000006618 0.000005009 13 6 -0.000001911 -0.000001127 0.000001527 14 6 -0.000001475 -0.000000584 0.000001693 15 1 -0.000000170 -0.000000003 0.000000090 16 1 -0.000000191 -0.000000020 0.000000131 17 1 0.000000203 0.000000107 -0.000000133 18 1 0.000000169 0.000000037 -0.000000200 19 8 -0.000001449 0.000000725 0.000002092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011737 RMS 0.000003341 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011972 RMS 0.000002523 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 --- -0.07498 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04214 0.04429 0.04712 Eigenvalues --- 0.05446 0.07219 0.07904 0.08496 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14735 0.15125 0.16088 Eigenvalues --- 0.18493 0.22374 0.25907 0.26451 0.26828 Eigenvalues --- 0.26897 0.27044 0.27599 0.27924 0.28068 Eigenvalues --- 0.28527 0.36633 0.37091 0.39171 0.44804 Eigenvalues --- 0.50192 0.53859 0.62497 0.75610 0.76645 Eigenvalues --- 0.81667 Eigenvectors required to have negative eigenvalues: R4 R14 D20 D18 R9 1 -0.76460 0.23254 -0.18913 0.18349 -0.16938 D19 R1 R5 D4 D21 1 0.16461 0.16227 0.15559 -0.15018 -0.14113 Angle between quadratic step and forces= 75.48 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63215 0.00000 0.00000 -0.00001 -0.00001 2.63214 R2 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R3 2.81133 0.00000 0.00000 -0.00001 -0.00001 2.81132 R4 3.62413 -0.00001 0.00000 0.00012 0.00012 3.62425 R5 2.62152 0.00001 0.00000 0.00000 0.00000 2.62153 R6 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R7 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R8 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R9 2.66452 0.00000 0.00000 0.00002 0.00002 2.66454 R10 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R11 2.80998 0.00000 0.00000 0.00000 0.00000 2.80997 R12 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R13 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R14 2.78078 0.00001 0.00000 0.00001 0.00001 2.78079 R15 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R18 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R19 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 A1 2.11132 0.00000 0.00000 0.00003 0.00003 2.11134 A2 2.08647 0.00000 0.00000 0.00000 0.00000 2.08647 A3 1.67347 -0.00001 0.00000 -0.00007 -0.00007 1.67340 A4 2.04580 0.00000 0.00000 -0.00001 -0.00001 2.04579 A5 1.66843 0.00000 0.00000 -0.00002 -0.00002 1.66841 A6 1.63233 0.00000 0.00000 0.00003 0.00003 1.63235 A7 2.10211 0.00000 0.00000 0.00001 0.00001 2.10212 A8 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A9 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A10 2.11116 0.00000 0.00000 0.00001 0.00001 2.11117 A11 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A12 2.10178 0.00000 0.00000 -0.00002 -0.00002 2.10176 A13 2.08929 0.00000 0.00000 0.00001 0.00001 2.08930 A14 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A15 2.08357 0.00000 0.00000 -0.00001 -0.00001 2.08356 A16 2.01143 0.00000 0.00000 0.00000 0.00000 2.01144 A17 2.11887 0.00000 0.00000 0.00000 0.00000 2.11887 A18 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A19 2.01005 0.00000 0.00000 0.00002 0.00002 2.01007 A20 2.10676 0.00000 0.00000 -0.00001 -0.00001 2.10675 A21 2.16631 0.00000 0.00000 -0.00001 -0.00001 2.16630 A22 2.09583 -0.00001 0.00000 0.00000 0.00000 2.09583 A23 2.28108 0.00000 0.00000 0.00000 0.00000 2.28108 A24 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A25 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A26 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A27 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A28 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A29 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 D1 -0.06301 0.00000 0.00000 -0.00002 -0.00002 -0.06303 D2 2.91664 0.00000 0.00000 -0.00007 -0.00007 2.91657 D3 2.77171 0.00000 0.00000 0.00006 0.00006 2.77177 D4 -0.53183 0.00000 0.00000 0.00001 0.00001 -0.53181 D5 -1.81085 0.00000 0.00000 0.00005 0.00005 -1.81080 D6 1.16880 0.00000 0.00000 0.00000 0.00000 1.16880 D7 0.51200 0.00000 0.00000 -0.00005 -0.00005 0.51195 D8 -2.61750 0.00000 0.00000 0.00002 0.00002 -2.61748 D9 -2.92514 0.00000 0.00000 0.00004 0.00004 -2.92510 D10 0.22855 0.00000 0.00000 0.00011 0.00011 0.22865 D11 -1.21236 0.00001 0.00000 0.00002 0.00002 -1.21234 D12 1.94133 0.00001 0.00000 0.00009 0.00009 1.94142 D13 -1.12025 0.00000 0.00000 -0.00013 -0.00013 -1.12037 D14 3.03369 0.00000 0.00000 -0.00014 -0.00014 3.03355 D15 0.97764 0.00000 0.00000 -0.00013 -0.00013 0.97750 D16 -3.04094 0.00000 0.00000 -0.00001 -0.00001 -3.04095 D17 -0.02873 0.00000 0.00000 -0.00004 -0.00004 -0.02877 D18 0.49161 0.00000 0.00000 -0.00005 -0.00005 0.49156 D19 -2.77936 0.00000 0.00000 -0.00008 -0.00008 -2.77944 D20 -0.47627 0.00000 0.00000 0.00001 0.00001 -0.47625 D21 2.64969 0.00000 0.00000 -0.00007 -0.00007 2.64963 D22 3.04038 0.00000 0.00000 -0.00003 -0.00003 3.04035 D23 -0.11685 0.00000 0.00000 -0.00011 -0.00011 -0.11695 D24 0.02229 0.00000 0.00000 0.00004 0.00004 0.02233 D25 -2.99138 0.00000 0.00000 0.00007 0.00007 -2.99131 D26 3.00285 0.00000 0.00000 0.00000 0.00000 3.00284 D27 -0.01082 0.00000 0.00000 0.00002 0.00002 -0.01080 D28 -0.01298 0.00000 0.00000 0.00004 0.00004 -0.01294 D29 3.11606 0.00000 0.00000 -0.00004 -0.00004 3.11602 D30 -3.13860 0.00000 0.00000 0.00012 0.00012 -3.13848 D31 -0.00956 0.00000 0.00000 0.00004 0.00004 -0.00952 D32 -3.13212 0.00000 0.00000 0.00004 0.00004 -3.13208 D33 0.01980 0.00000 0.00000 0.00006 0.00006 0.01985 D34 -0.00745 0.00000 0.00000 -0.00005 -0.00005 -0.00750 D35 -3.13872 0.00000 0.00000 -0.00003 -0.00003 -3.13875 D36 3.12222 0.00000 0.00000 -0.00004 -0.00004 3.12218 D37 -0.02147 0.00000 0.00000 -0.00005 -0.00005 -0.02153 D38 -0.00616 0.00000 0.00000 0.00004 0.00004 -0.00612 D39 3.13334 0.00000 0.00000 0.00002 0.00002 3.13336 D40 -1.84515 0.00001 0.00000 0.00021 0.00021 -1.84495 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000231 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-1.398710D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3929 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0917 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4877 -DE/DX = 0.0 ! ! R4 R(1,11) 1.9178 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3872 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0904 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4794 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0844 -DE/DX = 0.0 ! ! R9 R(3,5) 1.41 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0904 -DE/DX = 0.0 ! ! R11 R(9,10) 1.487 -DE/DX = 0.0 ! ! R12 R(9,13) 1.3414 -DE/DX = 0.0 ! ! R13 R(10,14) 1.34 -DE/DX = 0.0 ! ! R14 R(11,12) 1.4715 -DE/DX = 0.0 ! ! R15 R(12,19) 1.4263 -DE/DX = 0.0 ! ! R16 R(13,15) 1.0796 -DE/DX = 0.0 ! ! R17 R(13,17) 1.08 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0816 -DE/DX = 0.0 ! ! R19 R(14,18) 1.0806 -DE/DX = 0.0 ! ! A1 A(3,1,8) 120.9695 -DE/DX = 0.0 ! ! A2 A(3,1,10) 119.5459 -DE/DX = 0.0 ! ! A3 A(3,1,11) 95.8827 -DE/DX = 0.0 ! ! A4 A(8,1,10) 117.2157 -DE/DX = 0.0 ! ! A5 A(8,1,11) 95.594 -DE/DX = 0.0 ! ! A6 A(10,1,11) 93.5255 -DE/DX = 0.0 ! ! A7 A(5,2,7) 120.442 -DE/DX = 0.0 ! ! A8 A(5,2,9) 119.6326 -DE/DX = 0.0 ! ! A9 A(7,2,9) 116.2525 -DE/DX = 0.0 ! ! A10 A(1,3,4) 120.9605 -DE/DX = 0.0 ! ! A11 A(1,3,5) 117.9558 -DE/DX = 0.0 ! ! A12 A(4,3,5) 120.4229 -DE/DX = 0.0 ! ! A13 A(2,5,3) 119.7075 -DE/DX = 0.0 ! ! A14 A(2,5,6) 120.5004 -DE/DX = 0.0 ! ! A15 A(3,5,6) 119.38 -DE/DX = 0.0 ! ! A16 A(2,9,10) 115.2467 -DE/DX = 0.0 ! ! A17 A(2,9,13) 121.4023 -DE/DX = 0.0 ! ! A18 A(10,9,13) 123.3446 -DE/DX = 0.0 ! ! A19 A(1,10,9) 115.1676 -DE/DX = 0.0 ! ! A20 A(1,10,14) 120.7082 -DE/DX = 0.0 ! ! A21 A(9,10,14) 124.1203 -DE/DX = 0.0 ! ! A22 A(1,11,12) 120.0821 -DE/DX = 0.0 ! ! A23 A(11,12,19) 130.6961 -DE/DX = 0.0 ! ! A24 A(9,13,15) 123.6917 -DE/DX = 0.0 ! ! A25 A(9,13,17) 123.2969 -DE/DX = 0.0 ! ! A26 A(15,13,17) 113.0091 -DE/DX = 0.0 ! ! A27 A(10,14,16) 123.4153 -DE/DX = 0.0 ! ! A28 A(10,14,18) 123.5075 -DE/DX = 0.0 ! ! A29 A(16,14,18) 113.0771 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) -3.6101 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) 167.1111 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) 158.8074 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) -30.4714 -DE/DX = 0.0 ! ! D5 D(11,1,3,4) -103.7541 -DE/DX = 0.0 ! ! D6 D(11,1,3,5) 66.9671 -DE/DX = 0.0 ! ! D7 D(3,1,10,9) 29.3353 -DE/DX = 0.0 ! ! D8 D(3,1,10,14) -149.9719 -DE/DX = 0.0 ! ! D9 D(8,1,10,9) -167.5981 -DE/DX = 0.0 ! ! D10 D(8,1,10,14) 13.0947 -DE/DX = 0.0 ! ! D11 D(11,1,10,9) -69.4631 -DE/DX = 0.0 ! ! D12 D(11,1,10,14) 111.2297 -DE/DX = 0.0 ! ! D13 D(3,1,11,12) -64.1854 -DE/DX = 0.0 ! ! D14 D(8,1,11,12) 173.8177 -DE/DX = 0.0 ! ! D15 D(10,1,11,12) 56.0145 -DE/DX = 0.0 ! ! D16 D(7,2,5,3) -174.2327 -DE/DX = 0.0 ! ! D17 D(7,2,5,6) -1.6459 -DE/DX = 0.0 ! ! D18 D(9,2,5,3) 28.1673 -DE/DX = 0.0 ! ! D19 D(9,2,5,6) -159.2458 -DE/DX = 0.0 ! ! D20 D(5,2,9,10) -27.288 -DE/DX = 0.0 ! ! D21 D(5,2,9,13) 151.8163 -DE/DX = 0.0 ! ! D22 D(7,2,9,10) 174.201 -DE/DX = 0.0 ! ! D23 D(7,2,9,13) -6.6947 -DE/DX = 0.0 ! ! D24 D(1,3,5,2) 1.2771 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) -171.3932 -DE/DX = 0.0 ! ! D26 D(4,3,5,2) 172.0504 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) -0.62 -DE/DX = 0.0 ! ! D28 D(2,9,10,1) -0.7435 -DE/DX = 0.0 ! ! D29 D(2,9,10,14) 178.537 -DE/DX = 0.0 ! ! D30 D(13,9,10,1) -179.8283 -DE/DX = 0.0 ! ! D31 D(13,9,10,14) -0.5478 -DE/DX = 0.0 ! ! D32 D(2,9,13,15) -179.4573 -DE/DX = 0.0 ! ! D33 D(2,9,13,17) 1.1342 -DE/DX = 0.0 ! ! D34 D(10,9,13,15) -0.4271 -DE/DX = 0.0 ! ! D35 D(10,9,13,17) -179.8356 -DE/DX = 0.0 ! ! D36 D(1,10,14,16) 178.8899 -DE/DX = 0.0 ! ! D37 D(1,10,14,18) -1.2304 -DE/DX = 0.0 ! ! D38 D(9,10,14,16) -0.3527 -DE/DX = 0.0 ! ! D39 D(9,10,14,18) 179.527 -DE/DX = 0.0 ! ! 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A. LINCOLN Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 11:26:34 2018.