Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10280. 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 05-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_ ts_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity int=grid=ultrafin e ---------------------------------------------------------------------- 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; ------------------ ex3 DA endo ts pm6 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.47606 -1.23201 0.19505 C 1.3586 -1.41249 -0.54857 C 0.4599 -0.30586 -0.85903 C 0.79826 1.01291 -0.32804 C 2.0051 1.13396 0.4875 C 2.81056 0.07349 0.7271 H -0.99404 -1.53119 -1.85815 H 3.15098 -2.05837 0.41935 H 1.09142 -2.39393 -0.94032 C -0.73848 -0.53869 -1.50039 C -0.04808 2.07387 -0.47152 H 2.23244 2.12198 0.88911 H 3.71606 0.16276 1.32385 H -0.85496 2.11855 -1.19392 O -1.78058 1.13265 0.50447 O -1.82123 -1.40176 1.10488 S -2.06743 -0.27094 0.26501 H 0.07938 2.99575 0.08237 H -1.25945 0.24123 -2.04983 Add virtual bond connecting atoms O15 and C11 Dist= 4.16D+00. Add virtual bond connecting atoms O15 and H14 Dist= 4.10D+00. Add virtual bond connecting atoms S17 and C10 Dist= 4.21D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4489 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0903 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.459 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.09 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4614 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.379 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4616 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3647 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3531 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0905 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0881 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0855 calculate D2E/DX2 analytically ! ! R14 R(10,17) 2.2259 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.087 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0839 calculate D2E/DX2 analytically ! ! R17 R(11,15) 2.2 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.083 calculate D2E/DX2 analytically ! ! R19 R(14,15) 2.171 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4525 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.43 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8093 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5145 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6755 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6001 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3037 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0961 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.6804 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4105 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5042 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.9476 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.3163 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4204 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.697 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9155 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3858 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2473 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8677 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8831 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 120.813 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 97.4502 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 122.0353 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 103.3455 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 112.1226 calculate D2E/DX2 analytically ! ! A24 A(17,10,19) 91.6295 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 124.316 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 96.2653 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 122.3435 calculate D2E/DX2 analytically ! ! A28 A(14,11,18) 113.1641 calculate D2E/DX2 analytically ! ! A29 A(15,11,18) 103.2951 calculate D2E/DX2 analytically ! ! A30 A(11,15,17) 119.7235 calculate D2E/DX2 analytically ! ! A31 A(14,15,17) 113.2078 calculate D2E/DX2 analytically ! ! A32 A(10,17,15) 97.4169 calculate D2E/DX2 analytically ! ! A33 A(10,17,16) 105.5402 calculate D2E/DX2 analytically ! ! A34 A(15,17,16) 129.2983 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8395 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.0774 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.4909 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.5923 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0815 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.5916 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.6004 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0903 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5667 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.3727 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.3535 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.5475 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.5553 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.1278 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.1674 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.4051 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -5.2014 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 105.2273 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -158.1313 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -177.7279 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) -67.2991 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 29.3423 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 1.4786 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -178.9901 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 175.1112 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -5.3576 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -18.1948 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) 56.8847 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 166.9661 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 168.3902 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) -116.5302 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -6.4489 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.2585 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.2515 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.2311 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.2589 calculate D2E/DX2 analytically ! ! D37 D(3,10,17,15) 64.1838 calculate D2E/DX2 analytically ! ! D38 D(3,10,17,16) -70.174 calculate D2E/DX2 analytically ! ! D39 D(7,10,17,15) -171.6248 calculate D2E/DX2 analytically ! ! D40 D(7,10,17,16) 54.0173 calculate D2E/DX2 analytically ! ! D41 D(19,10,17,15) -58.4245 calculate D2E/DX2 analytically ! ! D42 D(19,10,17,16) 167.2176 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,17) -39.5583 calculate D2E/DX2 analytically ! ! D44 D(18,11,15,17) -164.9366 calculate D2E/DX2 analytically ! ! D45 D(11,15,17,10) -14.274 calculate D2E/DX2 analytically ! ! D46 D(11,15,17,16) 102.834 calculate D2E/DX2 analytically ! ! D47 D(14,15,17,10) 17.0651 calculate D2E/DX2 analytically ! ! D48 D(14,15,17,16) 134.1731 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 113 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 2.476058 -1.232008 0.195047 2 6 0 1.358604 -1.412490 -0.548573 3 6 0 0.459903 -0.305858 -0.859031 4 6 0 0.798262 1.012914 -0.328041 5 6 0 2.005103 1.133962 0.487502 6 6 0 2.810560 0.073486 0.727100 7 1 0 -0.994039 -1.531188 -1.858154 8 1 0 3.150976 -2.058365 0.419345 9 1 0 1.091419 -2.393931 -0.940315 10 6 0 -0.738482 -0.538688 -1.500389 11 6 0 -0.048079 2.073866 -0.471519 12 1 0 2.232441 2.121977 0.889110 13 1 0 3.716058 0.162759 1.323846 14 1 0 -0.854959 2.118551 -1.193915 15 8 0 -1.780577 1.132645 0.504471 16 8 0 -1.821231 -1.401758 1.104881 17 16 0 -2.067433 -0.270936 0.265010 18 1 0 0.079378 2.995751 0.082372 19 1 0 -1.259454 0.241229 -2.049825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354344 0.000000 3 C 2.456362 1.459000 0.000000 4 C 2.851017 2.499040 1.461368 0.000000 5 C 2.430050 2.824151 2.504771 1.461584 0.000000 6 C 1.448891 2.437959 2.860997 2.458697 1.353062 7 H 4.043107 2.695185 2.147936 3.467859 4.647578 8 H 1.090271 2.136964 3.456501 3.940381 3.392436 9 H 2.134558 1.089989 2.182995 3.473818 3.914014 10 C 3.699792 2.463180 1.379013 2.478599 3.778456 11 C 4.212408 3.760236 2.464000 1.364734 2.453303 12 H 3.433699 3.914458 3.477394 2.183654 1.090479 13 H 2.181092 3.397786 3.948050 3.459050 2.137773 14 H 4.924544 4.217177 2.778267 2.169173 3.460713 15 O 4.879167 4.176251 2.991351 2.712531 3.785718 16 O 4.395828 3.584045 3.203361 3.840006 4.631616 17 S 4.644552 3.701728 2.766246 3.195651 4.313791 18 H 4.861144 4.633260 3.454224 2.148692 2.709023 19 H 4.600427 3.441333 2.161824 2.791815 4.229933 6 7 8 9 10 6 C 0.000000 7 H 4.871703 0.000000 8 H 2.180684 4.758788 0.000000 9 H 3.438585 2.436368 2.490593 0.000000 10 C 4.234639 1.085524 4.595942 2.665361 0.000000 11 C 3.689177 3.976683 5.301219 4.634591 2.891482 12 H 2.134663 5.594930 4.305769 5.004213 4.649218 13 H 1.088119 5.931239 2.463906 4.307182 5.320832 14 H 4.616126 3.712297 6.008057 4.920894 2.677389 15 O 4.716982 3.646457 5.874522 4.772055 2.810477 16 O 4.875710 3.079054 5.062009 3.694694 2.950367 17 S 4.911921 2.692255 5.518198 3.992275 2.225856 18 H 4.051501 5.040937 5.923880 5.578422 3.958066 19 H 4.929956 1.802400 5.553092 3.701579 1.086997 11 12 13 14 15 11 C 0.000000 12 H 2.656012 0.000000 13 H 4.587417 2.495726 0.000000 14 H 1.083932 3.724385 5.573010 0.000000 15 O 2.200001 4.151029 5.641370 2.171012 0.000000 16 O 4.208214 5.375456 5.758231 4.314014 2.604869 17 S 3.180937 4.960287 5.895591 3.050935 1.452469 18 H 1.083011 2.459672 4.774154 1.808694 2.666227 19 H 2.705002 4.936384 6.011949 2.102507 2.755108 16 17 18 19 16 O 0.000000 17 S 1.429950 0.000000 18 H 4.898564 3.913234 0.000000 19 H 3.600996 2.504716 3.731773 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 -2.476058 -1.232008 -0.195047 2 6 0 -1.358604 -1.412490 0.548573 3 6 0 -0.459903 -0.305858 0.859031 4 6 0 -0.798262 1.012914 0.328041 5 6 0 -2.005103 1.133962 -0.487502 6 6 0 -2.810560 0.073486 -0.727100 7 1 0 0.994039 -1.531188 1.858154 8 1 0 -3.150976 -2.058365 -0.419345 9 1 0 -1.091419 -2.393931 0.940315 10 6 0 0.738482 -0.538688 1.500389 11 6 0 0.048079 2.073866 0.471519 12 1 0 -2.232441 2.121977 -0.889110 13 1 0 -3.716058 0.162758 -1.323846 14 1 0 0.854959 2.118551 1.193915 15 8 0 1.780577 1.132645 -0.504471 16 8 0 1.821231 -1.401758 -1.104881 17 16 0 2.067433 -0.270936 -0.265010 18 1 0 -0.079378 2.995751 -0.082372 19 1 0 1.259454 0.241229 2.049825 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6717007 0.8141536 0.6823643 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 341.0840567982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.469874177185E-02 A.U. after 22 cycles NFock= 21 Conv=0.75D-08 -V/T= 0.9999 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=1.40D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=4.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.66D-06 Max=7.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.86D-06 Max=1.72D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.05D-07 Max=5.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.55D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.75D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.50D-09 Max=5.21D-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 -- -1.16348 -1.09881 -1.07477 -1.01831 -0.99293 Alpha occ. eigenvalues -- -0.90582 -0.84942 -0.77590 -0.74488 -0.71239 Alpha occ. eigenvalues -- -0.63518 -0.61262 -0.59383 -0.56206 -0.53960 Alpha occ. eigenvalues -- -0.53443 -0.52945 -0.51522 -0.51020 -0.49825 Alpha occ. eigenvalues -- -0.47955 -0.45588 -0.43635 -0.43377 -0.42034 Alpha occ. eigenvalues -- -0.40274 -0.38171 -0.34361 -0.30874 Alpha virt. eigenvalues -- -0.04236 -0.00256 0.02536 0.03035 0.04660 Alpha virt. eigenvalues -- 0.09096 0.10532 0.13761 0.14008 0.15492 Alpha virt. eigenvalues -- 0.16620 0.17724 0.18477 0.19129 0.20370 Alpha virt. eigenvalues -- 0.20541 0.21084 0.21249 0.21297 0.22048 Alpha virt. eigenvalues -- 0.22194 0.22418 0.22955 0.28703 0.29606 Alpha virt. eigenvalues -- 0.30297 0.30664 0.33834 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055597 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.242931 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808754 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.123192 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.083842 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.204965 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823636 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856308 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.836500 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.531308 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.118751 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854720 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845484 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844664 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.664455 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.641381 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.789138 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851664 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.822710 Mulliken charges: 1 1 C -0.055597 2 C -0.242931 3 C 0.191246 4 C -0.123192 5 C -0.083842 6 C -0.204965 7 H 0.176364 8 H 0.143692 9 H 0.163500 10 C -0.531308 11 C -0.118751 12 H 0.145280 13 H 0.154516 14 H 0.155336 15 O -0.664455 16 O -0.641381 17 S 1.210862 18 H 0.148336 19 H 0.177290 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.088094 2 C -0.079431 3 C 0.191246 4 C -0.123192 5 C 0.061438 6 C -0.050449 10 C -0.177654 11 C 0.184920 15 O -0.664455 16 O -0.641381 17 S 1.210862 APT charges: 1 1 C -0.055597 2 C -0.242931 3 C 0.191246 4 C -0.123192 5 C -0.083842 6 C -0.204965 7 H 0.176364 8 H 0.143692 9 H 0.163500 10 C -0.531308 11 C -0.118751 12 H 0.145280 13 H 0.154516 14 H 0.155336 15 O -0.664455 16 O -0.641381 17 S 1.210862 18 H 0.148336 19 H 0.177290 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.088094 2 C -0.079431 3 C 0.191246 4 C -0.123192 5 C 0.061438 6 C -0.050449 10 C -0.177654 11 C 0.184920 15 O -0.664455 16 O -0.641381 17 S 1.210862 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9039 Y= 1.3314 Z= 2.8330 Tot= 3.2582 N-N= 3.410840567982D+02 E-N=-6.107414619701D+02 KE=-3.437562280173D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 103.097 5.083 125.971 17.854 1.079 48.369 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 -0.000014079 0.000005728 -0.000007748 2 6 0.000019103 -0.000011460 0.000011843 3 6 0.000002100 0.000009683 0.000001956 4 6 0.000003579 -0.000001890 0.000003448 5 6 0.000013915 -0.000002683 0.000007618 6 6 -0.000012295 0.000003661 -0.000006609 7 1 0.000007537 -0.000015235 0.000005234 8 1 0.000001795 -0.000001701 -0.000003649 9 1 0.000000444 0.000003343 0.000002970 10 6 0.003596445 -0.000715610 -0.004823590 11 6 -0.001315686 -0.000699783 0.000748848 12 1 -0.000002868 -0.000006004 -0.000009026 13 1 -0.000001949 0.000000427 0.000003805 14 1 -0.000009799 -0.000012126 0.000004718 15 8 0.001328385 0.000712070 -0.000755009 16 8 0.000005873 -0.000023521 0.000018388 17 16 -0.003629108 0.000756636 0.004782006 18 1 0.000002857 -0.000003909 0.000000467 19 1 0.000003753 0.000002372 0.000014331 ------------------------------------------------------------------- Cartesian Forces: Max 0.004823590 RMS 0.001176903 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005466425 RMS 0.000581189 Search for a saddle point. Step number 1 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01804 0.00297 0.00573 0.00830 0.01048 Eigenvalues --- 0.01241 0.01409 0.01598 0.01926 0.02066 Eigenvalues --- 0.02157 0.02302 0.02364 0.02810 0.03003 Eigenvalues --- 0.03051 0.03186 0.04331 0.04649 0.05203 Eigenvalues --- 0.05791 0.06547 0.06679 0.08548 0.10338 Eigenvalues --- 0.10930 0.11004 0.11109 0.11192 0.13825 Eigenvalues --- 0.14782 0.14985 0.16462 0.23896 0.25936 Eigenvalues --- 0.26138 0.26227 0.27155 0.27277 0.27717 Eigenvalues --- 0.28010 0.32023 0.36562 0.39409 0.41807 Eigenvalues --- 0.44290 0.50602 0.59989 0.63511 0.64339 Eigenvalues --- 0.70890 Eigenvectors required to have negative eigenvalues: R17 R14 D27 D30 D22 1 0.70198 0.39570 0.27545 0.23846 -0.20761 R19 D19 A29 A24 D21 1 0.15702 -0.15352 0.10096 -0.09849 -0.09224 RFO step: Lambda0=8.235792602D-05 Lambda=-1.33769663D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03445518 RMS(Int)= 0.00073949 Iteration 2 RMS(Cart)= 0.00070932 RMS(Int)= 0.00024786 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00024786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55934 -0.00002 0.00000 -0.00090 -0.00091 2.55843 R2 2.73801 0.00000 0.00000 0.00004 0.00001 2.73802 R3 2.06031 0.00000 0.00000 -0.00024 -0.00024 2.06007 R4 2.75711 0.00001 0.00000 0.00322 0.00322 2.76034 R5 2.05978 0.00000 0.00000 -0.00065 -0.00065 2.05913 R6 2.76159 0.00001 0.00000 -0.00067 -0.00044 2.76115 R7 2.60596 -0.00010 0.00000 -0.00961 -0.00955 2.59640 R8 2.76199 0.00000 0.00000 -0.00257 -0.00256 2.75944 R9 2.57897 0.00012 0.00000 0.00468 0.00482 2.58380 R10 2.55692 -0.00001 0.00000 0.00051 0.00050 2.55742 R11 2.06071 -0.00001 0.00000 -0.00018 -0.00018 2.06053 R12 2.05625 0.00000 0.00000 -0.00045 -0.00045 2.05580 R13 2.05134 0.00001 0.00000 -0.00532 -0.00532 2.04602 R14 4.20626 0.00547 0.00000 0.16406 0.16392 4.37018 R15 2.05413 -0.00001 0.00000 -0.00580 -0.00580 2.04832 R16 2.04833 -0.00001 0.00000 0.00077 0.00097 2.04930 R17 4.15740 -0.00102 0.00000 -0.15676 -0.15691 4.00049 R18 2.04659 0.00000 0.00000 0.00014 0.00014 2.04673 R19 4.10262 -0.00013 0.00000 -0.01902 -0.01897 4.08365 R20 2.74477 0.00007 0.00000 -0.00249 -0.00267 2.74210 R21 2.70221 0.00003 0.00000 -0.00710 -0.00710 2.69511 A1 2.10852 0.00000 0.00000 0.00018 0.00019 2.10871 A2 2.12083 0.00000 0.00000 0.00022 0.00022 2.12104 A3 2.05382 0.00000 0.00000 -0.00040 -0.00040 2.05342 A4 2.12232 -0.00001 0.00000 0.00006 0.00010 2.12242 A5 2.11715 0.00000 0.00000 0.00106 0.00104 2.11819 A6 2.04371 0.00000 0.00000 -0.00112 -0.00114 2.04257 A7 2.05391 0.00001 0.00000 -0.00175 -0.00179 2.05212 A8 2.10156 0.00013 0.00000 0.00111 0.00097 2.10253 A9 2.12065 -0.00014 0.00000 0.00068 0.00087 2.12152 A10 2.05857 -0.00001 0.00000 0.00178 0.00170 2.06028 A11 2.11737 0.00014 0.00000 -0.00430 -0.00402 2.11335 A12 2.10173 -0.00013 0.00000 0.00153 0.00129 2.10302 A13 2.12401 0.00001 0.00000 -0.00015 -0.00011 2.12391 A14 2.04056 -0.00001 0.00000 0.00048 0.00046 2.04102 A15 2.11858 0.00000 0.00000 -0.00035 -0.00037 2.11821 A16 2.09871 0.00000 0.00000 -0.00021 -0.00020 2.09851 A17 2.05718 0.00000 0.00000 0.00011 0.00010 2.05728 A18 2.12726 0.00000 0.00000 0.00011 0.00011 2.12737 A19 2.10858 0.00008 0.00000 0.01014 0.00963 2.11821 A20 1.70083 -0.00049 0.00000 -0.03216 -0.03170 1.66912 A21 2.12992 0.00001 0.00000 0.01308 0.01151 2.14143 A22 1.80372 0.00044 0.00000 0.00818 0.00817 1.81189 A23 1.95691 -0.00002 0.00000 0.00650 0.00594 1.96285 A24 1.59924 -0.00007 0.00000 -0.04231 -0.04215 1.55709 A25 2.16972 -0.00010 0.00000 -0.00382 -0.00411 2.16562 A26 1.68015 0.00045 0.00000 0.01916 0.01942 1.69957 A27 2.13530 0.00000 0.00000 -0.00137 -0.00149 2.13381 A28 1.97509 0.00008 0.00000 0.00265 0.00253 1.97761 A29 1.80284 -0.00060 0.00000 -0.04975 -0.04999 1.75285 A30 2.08957 0.00047 0.00000 0.02583 0.02530 2.11487 A31 1.97585 0.00030 0.00000 0.00980 0.01044 1.98629 A32 1.70025 -0.00066 0.00000 -0.01951 -0.01972 1.68052 A33 1.84202 0.00023 0.00000 -0.00433 -0.00400 1.83803 A34 2.25668 0.00016 0.00000 0.01815 0.01803 2.27471 D1 0.01465 0.00000 0.00000 0.00027 0.00024 0.01489 D2 -3.12549 -0.00008 0.00000 -0.00232 -0.00238 -3.12787 D3 -3.13271 0.00004 0.00000 0.00046 0.00047 -3.13224 D4 0.01034 -0.00004 0.00000 -0.00213 -0.00216 0.00818 D5 0.00142 0.00007 0.00000 -0.00229 -0.00227 -0.00085 D6 3.13447 0.00003 0.00000 -0.00135 -0.00132 3.13314 D7 -3.13462 0.00002 0.00000 -0.00247 -0.00249 -3.13711 D8 -0.00158 -0.00002 0.00000 -0.00153 -0.00154 -0.00312 D9 -0.00989 -0.00013 0.00000 0.00508 0.00508 -0.00482 D10 -3.02592 -0.00016 0.00000 0.00463 0.00451 -3.02142 D11 3.13031 -0.00005 0.00000 0.00758 0.00759 3.13790 D12 0.11428 -0.00008 0.00000 0.00712 0.00702 0.12130 D13 -0.00969 0.00019 0.00000 -0.00831 -0.00826 -0.01796 D14 -3.03910 0.00019 0.00000 0.00165 0.00165 -3.03745 D15 3.00489 0.00025 0.00000 -0.00781 -0.00769 2.99720 D16 -0.02452 0.00025 0.00000 0.00215 0.00223 -0.02229 D17 -0.09078 0.00021 0.00000 0.04129 0.04141 -0.04937 D18 1.83656 0.00044 0.00000 0.03290 0.03296 1.86952 D19 -2.75991 0.00004 0.00000 -0.03583 -0.03599 -2.79590 D20 -3.10194 0.00017 0.00000 0.04099 0.04101 -3.06092 D21 -1.17459 0.00039 0.00000 0.03260 0.03256 -1.14203 D22 0.51212 0.00000 0.00000 -0.03613 -0.03638 0.47574 D23 0.02581 -0.00014 0.00000 0.00667 0.00662 0.03243 D24 -3.12397 -0.00006 0.00000 0.00447 0.00445 -3.11952 D25 3.05627 -0.00012 0.00000 -0.00359 -0.00359 3.05267 D26 -0.09351 -0.00005 0.00000 -0.00578 -0.00576 -0.09927 D27 -0.31756 -0.00010 0.00000 -0.04785 -0.04772 -0.36528 D28 0.99283 0.00067 0.00000 0.03722 0.03749 1.03031 D29 2.91411 0.00026 0.00000 -0.01095 -0.01081 2.90329 D30 2.93896 -0.00011 0.00000 -0.03765 -0.03758 2.90138 D31 -2.03384 0.00067 0.00000 0.04743 0.04763 -1.98621 D32 -0.11255 0.00025 0.00000 -0.00074 -0.00067 -0.11323 D33 -0.02197 0.00001 0.00000 -0.00132 -0.00129 -0.02326 D34 3.12853 0.00005 0.00000 -0.00230 -0.00228 3.12625 D35 3.12817 -0.00007 0.00000 0.00097 0.00097 3.12914 D36 -0.00452 -0.00003 0.00000 -0.00001 -0.00002 -0.00454 D37 1.12022 -0.00006 0.00000 -0.00784 -0.00744 1.11277 D38 -1.22477 0.00000 0.00000 -0.01637 -0.01603 -1.24079 D39 -2.99542 -0.00002 0.00000 -0.00640 -0.00638 -3.00179 D40 0.94278 0.00003 0.00000 -0.01492 -0.01496 0.92782 D41 -1.01970 0.00000 0.00000 -0.01001 -0.01052 -1.03022 D42 2.91850 0.00005 0.00000 -0.01854 -0.01910 2.89939 D43 -0.69042 0.00008 0.00000 -0.00557 -0.00568 -0.69611 D44 -2.87869 0.00009 0.00000 0.00390 0.00398 -2.87471 D45 -0.24913 0.00010 0.00000 0.00212 0.00241 -0.24672 D46 1.79479 -0.00014 0.00000 -0.01297 -0.01286 1.78193 D47 0.29784 0.00025 0.00000 0.01688 0.01663 0.31447 D48 2.34176 0.00001 0.00000 0.00178 0.00136 2.34312 Item Value Threshold Converged? Maximum Force 0.005466 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.108986 0.001800 NO RMS Displacement 0.034594 0.001200 NO Predicted change in Energy=-6.761022D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.483424 -1.234115 0.183751 2 6 0 1.376797 -1.417009 -0.574451 3 6 0 0.468204 -0.315133 -0.881033 4 6 0 0.791400 1.000427 -0.333529 5 6 0 1.984067 1.123048 0.500009 6 6 0 2.797486 0.067709 0.736860 7 1 0 -0.987441 -1.543695 -1.871128 8 1 0 3.165241 -2.055546 0.404620 9 1 0 1.125379 -2.394836 -0.984291 10 6 0 -0.718637 -0.551326 -1.531711 11 6 0 -0.069013 2.053873 -0.472861 12 1 0 2.196565 2.108086 0.916519 13 1 0 3.694380 0.158689 1.345784 14 1 0 -0.843854 2.109653 -1.229518 15 8 0 -1.728690 1.181102 0.509637 16 8 0 -1.829858 -1.345126 1.162554 17 16 0 -2.063064 -0.218140 0.320212 18 1 0 0.038720 2.967722 0.098403 19 1 0 -1.266599 0.226536 -2.050907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353863 0.000000 3 C 2.457520 1.460707 0.000000 4 C 2.850211 2.498946 1.461135 0.000000 5 C 2.430143 2.824027 2.504692 1.460231 0.000000 6 C 1.448899 2.437679 2.861765 2.457657 1.353326 7 H 4.045401 2.699452 2.146754 3.464253 4.643669 8 H 1.090141 2.136549 3.457738 3.939411 3.392305 9 H 2.134451 1.089645 2.183508 3.473161 3.913566 10 C 3.696241 2.461015 1.373957 2.474629 3.773065 11 C 4.213898 3.761344 2.463208 1.367286 2.455208 12 H 3.433590 3.914244 3.477128 2.182662 1.090383 13 H 2.180972 3.397252 3.948599 3.457731 2.137872 14 H 4.924316 4.218737 2.778943 2.169616 3.458581 15 O 4.866352 4.191596 2.999837 2.663537 3.713223 16 O 4.424340 3.647601 3.243181 3.822418 4.590956 17 S 4.660620 3.751046 2.803518 3.171789 4.267362 18 H 4.862026 4.633470 3.452664 2.150195 2.710808 19 H 4.603246 3.445099 2.161377 2.789921 4.228207 6 7 8 9 10 6 C 0.000000 7 H 4.870718 0.000000 8 H 2.180330 4.762960 0.000000 9 H 3.438376 2.444367 2.491030 0.000000 10 C 4.229980 1.082708 4.593100 2.664319 0.000000 11 C 3.691218 3.967512 5.302613 4.634560 2.886214 12 H 2.134601 5.589667 4.305370 5.003681 4.643781 13 H 1.087881 5.930100 2.463456 4.306914 5.315902 14 H 4.614708 3.712039 6.007673 4.922239 2.681009 15 O 4.666642 3.693509 5.868346 4.812989 2.861575 16 O 4.856916 3.154730 5.101978 3.800561 3.020595 17 S 4.886742 2.777774 5.542415 4.075034 2.312599 18 H 4.053208 5.028414 5.924705 5.577642 3.951526 19 H 4.930888 1.801102 5.556863 3.705513 1.083926 11 12 13 14 15 11 C 0.000000 12 H 2.658226 0.000000 13 H 4.589371 2.495569 0.000000 14 H 1.084444 3.721509 5.570817 0.000000 15 O 2.116969 4.053700 5.581591 2.160973 0.000000 16 O 4.162734 5.310112 5.728197 4.316215 2.611199 17 S 3.125259 4.889923 5.860201 3.050698 1.451056 18 H 1.083084 2.462638 4.776031 1.810689 2.546540 19 H 2.695107 4.933493 6.012772 2.097504 2.771481 16 17 18 19 16 O 0.000000 17 S 1.426191 0.000000 18 H 4.819197 3.823141 0.000000 19 H 3.621286 2.540531 3.719878 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 -2.508073 -1.180289 -0.225198 2 6 0 -1.416592 -1.403214 0.544164 3 6 0 -0.484435 -0.329863 0.879823 4 6 0 -0.766818 1.001883 0.349136 5 6 0 -1.944837 1.167935 -0.497606 6 6 0 -2.781600 0.137580 -0.761588 7 1 0 0.926279 -1.610525 1.868935 8 1 0 -3.207557 -1.980459 -0.467802 9 1 0 -1.195553 -2.393403 0.941647 10 6 0 0.687297 -0.606448 1.541868 11 6 0 0.118164 2.030655 0.516193 12 1 0 -2.126701 2.164438 -0.901144 13 1 0 -3.667747 0.260943 -1.380466 14 1 0 0.884080 2.054819 1.283531 15 8 0 1.767998 1.131012 -0.458615 16 8 0 1.813584 -1.386540 -1.150144 17 16 0 2.064171 -0.279107 -0.287116 18 1 0 0.041263 2.955719 -0.041849 19 1 0 1.247922 0.148971 2.080327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6584896 0.8122418 0.6887376 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 341.1142137740 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 -0.011708 0.003007 0.008856 Ang= -1.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539281733569E-02 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 0.9998 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 0.000085353 0.000065497 0.000075051 2 6 -0.000128330 0.000094353 -0.000094168 3 6 0.000685442 0.000205805 0.000463855 4 6 0.000398524 -0.000398806 -0.000081032 5 6 -0.000131634 0.000031575 -0.000084070 6 6 0.000039180 -0.000109682 0.000000514 7 1 0.000091591 -0.000166355 -0.000208663 8 1 -0.000000198 0.000001946 -0.000000238 9 1 0.000003059 -0.000000014 -0.000008187 10 6 -0.000050579 -0.000218548 -0.000787164 11 6 -0.000461452 0.000081769 0.000162526 12 1 0.000003423 -0.000001212 -0.000003298 13 1 -0.000004532 -0.000001649 -0.000001814 14 1 0.000061439 0.000016544 -0.000072103 15 8 0.000050095 0.000468985 0.000064743 16 8 -0.000016739 -0.000155072 0.000092041 17 16 -0.000649734 -0.000115577 0.000649082 18 1 0.000119998 0.000118110 -0.000054569 19 1 -0.000094906 0.000082330 -0.000112507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787164 RMS 0.000241457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000937384 RMS 0.000143394 Search for a saddle point. Step number 2 out of a maximum of 113 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 --- -0.01766 0.00297 0.00575 0.00830 0.01048 Eigenvalues --- 0.01242 0.01390 0.01587 0.01920 0.02062 Eigenvalues --- 0.02156 0.02302 0.02365 0.02810 0.03004 Eigenvalues --- 0.03050 0.03188 0.04329 0.04628 0.05201 Eigenvalues --- 0.05788 0.06524 0.06627 0.08525 0.10337 Eigenvalues --- 0.10929 0.10996 0.11108 0.11188 0.13824 Eigenvalues --- 0.14782 0.14985 0.16461 0.23877 0.25936 Eigenvalues --- 0.26137 0.26227 0.27152 0.27274 0.27716 Eigenvalues --- 0.28010 0.32011 0.36547 0.39409 0.41805 Eigenvalues --- 0.44284 0.50599 0.59979 0.63495 0.64335 Eigenvalues --- 0.70887 Eigenvectors required to have negative eigenvalues: R17 R14 D27 D30 D22 1 -0.69268 -0.40823 -0.27253 -0.23676 0.21616 D19 R19 A24 A29 D21 1 0.16210 -0.15690 0.10275 -0.09627 0.09054 RFO step: Lambda0=3.106572784D-06 Lambda=-3.00403067D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00536114 RMS(Int)= 0.00001660 Iteration 2 RMS(Cart)= 0.00001703 RMS(Int)= 0.00000602 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55843 0.00008 0.00000 0.00027 0.00027 2.55870 R2 2.73802 -0.00009 0.00000 -0.00044 -0.00044 2.73758 R3 2.06007 0.00000 0.00000 -0.00005 -0.00005 2.06002 R4 2.76034 -0.00011 0.00000 -0.00020 -0.00020 2.76013 R5 2.05913 0.00000 0.00000 -0.00007 -0.00007 2.05906 R6 2.76115 -0.00018 0.00000 -0.00134 -0.00134 2.75981 R7 2.59640 0.00068 0.00000 0.00058 0.00058 2.59698 R8 2.75944 -0.00010 0.00000 -0.00095 -0.00095 2.75848 R9 2.58380 0.00041 0.00000 0.00190 0.00191 2.58571 R10 2.55742 0.00006 0.00000 0.00042 0.00042 2.55784 R11 2.06053 0.00000 0.00000 -0.00002 -0.00002 2.06051 R12 2.05580 0.00000 0.00000 -0.00010 -0.00010 2.05569 R13 2.04602 0.00020 0.00000 -0.00003 -0.00003 2.04599 R14 4.37018 0.00094 0.00000 0.02207 0.02207 4.39225 R15 2.04832 0.00016 0.00000 -0.00033 -0.00033 2.04799 R16 2.04930 0.00001 0.00000 0.00014 0.00015 2.04945 R17 4.00049 0.00006 0.00000 -0.02411 -0.02411 3.97638 R18 2.04673 0.00008 0.00000 0.00031 0.00031 2.04705 R19 4.08365 0.00002 0.00000 -0.00153 -0.00153 4.08212 R20 2.74210 0.00047 0.00000 0.00120 0.00120 2.74329 R21 2.69511 0.00017 0.00000 -0.00054 -0.00054 2.69457 A1 2.10871 -0.00003 0.00000 -0.00008 -0.00008 2.10862 A2 2.12104 0.00002 0.00000 -0.00007 -0.00007 2.12097 A3 2.05342 0.00001 0.00000 0.00015 0.00015 2.05357 A4 2.12242 0.00001 0.00000 -0.00008 -0.00008 2.12234 A5 2.11819 0.00000 0.00000 -0.00003 -0.00003 2.11816 A6 2.04257 0.00000 0.00000 0.00012 0.00012 2.04269 A7 2.05212 0.00002 0.00000 -0.00005 -0.00005 2.05207 A8 2.10253 0.00000 0.00000 -0.00028 -0.00028 2.10225 A9 2.12152 -0.00002 0.00000 0.00050 0.00051 2.12203 A10 2.06028 0.00002 0.00000 0.00051 0.00051 2.06078 A11 2.11335 0.00000 0.00000 -0.00084 -0.00084 2.11251 A12 2.10302 -0.00002 0.00000 0.00015 0.00014 2.10316 A13 2.12391 0.00001 0.00000 -0.00012 -0.00012 2.12379 A14 2.04102 0.00000 0.00000 0.00034 0.00034 2.04136 A15 2.11821 -0.00001 0.00000 -0.00022 -0.00022 2.11799 A16 2.09851 -0.00004 0.00000 -0.00021 -0.00021 2.09830 A17 2.05728 0.00002 0.00000 0.00025 0.00025 2.05753 A18 2.12737 0.00002 0.00000 -0.00004 -0.00004 2.12732 A19 2.11821 -0.00003 0.00000 -0.00020 -0.00020 2.11802 A20 1.66912 -0.00001 0.00000 -0.00348 -0.00347 1.66565 A21 2.14143 0.00000 0.00000 0.00160 0.00158 2.14301 A22 1.81189 0.00017 0.00000 0.00551 0.00550 1.81739 A23 1.96285 -0.00001 0.00000 0.00022 0.00022 1.96307 A24 1.55709 -0.00004 0.00000 -0.00610 -0.00609 1.55100 A25 2.16562 -0.00002 0.00000 -0.00125 -0.00128 2.16434 A26 1.69957 0.00019 0.00000 0.00412 0.00413 1.70370 A27 2.13381 -0.00003 0.00000 -0.00077 -0.00078 2.13302 A28 1.97761 0.00003 0.00000 0.00090 0.00088 1.97850 A29 1.75285 -0.00002 0.00000 -0.00476 -0.00477 1.74808 A30 2.11487 0.00001 0.00000 0.00313 0.00312 2.11799 A31 1.98629 0.00000 0.00000 0.00056 0.00058 1.98687 A32 1.68052 -0.00011 0.00000 -0.00236 -0.00237 1.67815 A33 1.83803 0.00008 0.00000 -0.00026 -0.00025 1.83778 A34 2.27471 0.00002 0.00000 0.00231 0.00231 2.27702 D1 0.01489 -0.00001 0.00000 -0.00018 -0.00018 0.01472 D2 -3.12787 -0.00002 0.00000 -0.00056 -0.00056 -3.12842 D3 -3.13224 0.00000 0.00000 -0.00002 -0.00002 -3.13226 D4 0.00818 -0.00001 0.00000 -0.00040 -0.00040 0.00778 D5 -0.00085 0.00000 0.00000 -0.00073 -0.00073 -0.00158 D6 3.13314 0.00001 0.00000 -0.00051 -0.00051 3.13263 D7 -3.13711 -0.00001 0.00000 -0.00088 -0.00088 -3.13799 D8 -0.00312 0.00000 0.00000 -0.00066 -0.00066 -0.00378 D9 -0.00482 0.00000 0.00000 0.00180 0.00180 -0.00301 D10 -3.02142 -0.00004 0.00000 0.00023 0.00023 -3.02119 D11 3.13790 0.00001 0.00000 0.00217 0.00217 3.14007 D12 0.12130 -0.00003 0.00000 0.00059 0.00059 0.12189 D13 -0.01796 0.00001 0.00000 -0.00251 -0.00251 -0.02047 D14 -3.03745 0.00000 0.00000 -0.00079 -0.00080 -3.03825 D15 2.99720 0.00005 0.00000 -0.00098 -0.00098 2.99622 D16 -0.02229 0.00004 0.00000 0.00074 0.00074 -0.02156 D17 -0.04937 -0.00008 0.00000 0.00280 0.00280 -0.04657 D18 1.86952 0.00011 0.00000 0.00704 0.00704 1.87657 D19 -2.79590 0.00006 0.00000 -0.00229 -0.00229 -2.79819 D20 -3.06092 -0.00013 0.00000 0.00120 0.00120 -3.05972 D21 -1.14203 0.00006 0.00000 0.00545 0.00545 -1.13658 D22 0.47574 0.00001 0.00000 -0.00388 -0.00389 0.47185 D23 0.03243 -0.00002 0.00000 0.00173 0.00173 0.03415 D24 -3.11952 -0.00001 0.00000 0.00137 0.00137 -3.11815 D25 3.05267 -0.00001 0.00000 -0.00005 -0.00005 3.05262 D26 -0.09927 0.00000 0.00000 -0.00042 -0.00041 -0.09968 D27 -0.36528 -0.00005 0.00000 -0.00998 -0.00997 -0.37525 D28 1.03031 0.00005 0.00000 0.00472 0.00473 1.03504 D29 2.90329 0.00015 0.00000 0.00150 0.00151 2.90480 D30 2.90138 -0.00006 0.00000 -0.00824 -0.00824 2.89315 D31 -1.98621 0.00004 0.00000 0.00646 0.00646 -1.97974 D32 -0.11323 0.00014 0.00000 0.00324 0.00324 -0.10998 D33 -0.02326 0.00001 0.00000 -0.00008 -0.00008 -0.02334 D34 3.12625 0.00001 0.00000 -0.00031 -0.00031 3.12594 D35 3.12914 0.00000 0.00000 0.00030 0.00030 3.12944 D36 -0.00454 0.00000 0.00000 0.00007 0.00007 -0.00447 D37 1.11277 -0.00004 0.00000 -0.00251 -0.00250 1.11027 D38 -1.24079 -0.00004 0.00000 -0.00382 -0.00381 -1.24460 D39 -3.00179 -0.00003 0.00000 -0.00241 -0.00241 -3.00421 D40 0.92782 -0.00003 0.00000 -0.00372 -0.00372 0.92410 D41 -1.03022 -0.00003 0.00000 -0.00329 -0.00331 -1.03353 D42 2.89939 -0.00004 0.00000 -0.00460 -0.00461 2.89478 D43 -0.69611 0.00003 0.00000 -0.00147 -0.00148 -0.69758 D44 -2.87471 0.00001 0.00000 -0.00059 -0.00058 -2.87529 D45 -0.24672 -0.00002 0.00000 0.00139 0.00140 -0.24532 D46 1.78193 -0.00001 0.00000 -0.00009 -0.00008 1.78185 D47 0.31447 -0.00003 0.00000 0.00296 0.00295 0.31742 D48 2.34312 -0.00001 0.00000 0.00148 0.00146 2.34459 Item Value Threshold Converged? Maximum Force 0.000937 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.017091 0.001800 NO RMS Displacement 0.005363 0.001200 NO Predicted change in Energy=-1.348999D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.485651 -1.234082 0.181447 2 6 0 1.379896 -1.417360 -0.578189 3 6 0 0.469294 -0.316643 -0.882451 4 6 0 0.790462 0.997931 -0.333272 5 6 0 1.981107 1.121211 0.502173 6 6 0 2.796432 0.066819 0.737962 7 1 0 -0.984129 -1.546696 -1.874266 8 1 0 3.169005 -2.054656 0.400623 9 1 0 1.131142 -2.394534 -0.991099 10 6 0 -0.716856 -0.554018 -1.534601 11 6 0 -0.072754 2.050495 -0.471850 12 1 0 2.191324 2.105715 0.921070 13 1 0 3.692269 0.158344 1.348261 14 1 0 -0.841364 2.108233 -1.234801 15 8 0 -1.722407 1.189395 0.510422 16 8 0 -1.835902 -1.336082 1.171001 17 16 0 -2.064606 -0.209465 0.327419 18 1 0 0.034383 2.964300 0.099913 19 1 0 -1.268436 0.223011 -2.050841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354006 0.000000 3 C 2.457492 1.460599 0.000000 4 C 2.849646 2.498209 1.460428 0.000000 5 C 2.429987 2.823647 2.504034 1.459727 0.000000 6 C 1.448667 2.437543 2.861530 2.457321 1.353549 7 H 4.045127 2.699103 2.146897 3.463951 4.643039 8 H 1.090116 2.136616 3.457659 3.938826 3.392277 9 H 2.134527 1.089605 2.183455 3.472407 3.913153 10 C 3.696397 2.460986 1.374262 2.474619 3.772776 11 C 4.214342 3.761319 2.462875 1.368297 2.455735 12 H 3.433353 3.913854 3.476477 2.182424 1.090373 13 H 2.180879 3.397223 3.948323 3.457303 2.138002 14 H 4.924008 4.218405 2.778849 2.169881 3.457981 15 O 4.867156 4.195775 3.001966 2.657628 3.704151 16 O 4.434573 3.661643 3.251130 3.822072 4.588592 17 S 4.666475 3.760815 2.809969 3.169500 4.262515 18 H 4.862280 4.633484 3.452358 2.150793 2.710816 19 H 4.604280 3.445748 2.162421 2.790986 4.228968 6 7 8 9 10 6 C 0.000000 7 H 4.870298 0.000000 8 H 2.180198 4.762527 0.000000 9 H 3.438182 2.444010 2.491042 0.000000 10 C 4.230032 1.082690 4.593138 2.664205 0.000000 11 C 3.691997 3.967008 5.303062 4.634357 2.885791 12 H 2.134662 5.589052 4.305277 5.003260 4.643490 13 H 1.087826 5.929632 2.463573 4.306874 5.315894 14 H 4.614404 3.713193 6.007272 4.921898 2.681970 15 O 4.661743 3.703779 5.870420 4.820980 2.869275 16 O 4.859441 3.169152 5.114580 3.820778 3.030539 17 S 4.886161 2.793391 5.549844 4.089721 2.324277 18 H 4.053568 5.028303 5.925048 5.577659 3.951526 19 H 4.932034 1.801075 5.557726 3.705747 1.083752 11 12 13 14 15 11 C 0.000000 12 H 2.658820 0.000000 13 H 4.590036 2.495512 0.000000 14 H 1.084523 3.720885 5.570288 0.000000 15 O 2.104211 4.040490 5.575281 2.160163 0.000000 16 O 4.156507 5.303487 5.729346 4.317440 2.612906 17 S 3.116685 4.881129 5.858243 3.050996 1.451689 18 H 1.083250 2.462490 4.776179 1.811421 2.530833 19 H 2.694915 4.934244 6.013873 2.098183 2.774898 16 17 18 19 16 O 0.000000 17 S 1.425903 0.000000 18 H 4.810247 3.811863 0.000000 19 H 3.623955 2.545004 3.719912 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 -2.514690 -1.172028 -0.230536 2 6 0 -1.426578 -1.402097 0.541741 3 6 0 -0.489036 -0.334622 0.880654 4 6 0 -0.763216 0.998962 0.352233 5 6 0 -1.936756 1.173001 -0.498246 6 6 0 -2.778776 0.147725 -0.766399 7 1 0 0.912437 -1.625447 1.870002 8 1 0 -3.218244 -1.967830 -0.475613 9 1 0 -1.212829 -2.393785 0.939366 10 6 0 0.679504 -0.619098 1.545624 11 6 0 0.128112 2.022832 0.523879 12 1 0 -2.111683 2.170992 -0.901144 13 1 0 -3.662061 0.277097 -1.388039 14 1 0 0.886245 2.043505 1.299119 15 8 0 1.766858 1.132160 -0.450245 16 8 0 1.816764 -1.382664 -1.157665 17 16 0 2.065235 -0.279377 -0.289207 18 1 0 0.056498 2.950012 -0.031675 19 1 0 1.245512 0.131470 2.084883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576263 0.8109998 0.6889123 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 341.0738602175 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002264 0.000627 0.001226 Ang= -0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540792995440E-02 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 0.9998 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 0.000014127 0.000013912 0.000012355 2 6 -0.000021208 0.000015291 -0.000012595 3 6 0.000097344 0.000029964 0.000033219 4 6 0.000071912 -0.000104941 0.000004381 5 6 -0.000023722 0.000009275 -0.000024189 6 6 0.000008376 -0.000022793 -0.000000139 7 1 0.000034135 -0.000022185 -0.000052886 8 1 -0.000000405 0.000000225 0.000000123 9 1 -0.000000783 -0.000000500 0.000001475 10 6 -0.000044509 -0.000014569 -0.000039821 11 6 -0.000104382 0.000027674 0.000040872 12 1 0.000000521 -0.000000497 -0.000000210 13 1 -0.000001171 -0.000000160 -0.000000473 14 1 0.000007951 0.000000564 -0.000012410 15 8 0.000016233 0.000118315 0.000010556 16 8 -0.000002093 -0.000019371 0.000017289 17 16 -0.000080939 -0.000064056 0.000060785 18 1 0.000027807 0.000028123 -0.000017057 19 1 0.000000805 0.000005729 -0.000021276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118315 RMS 0.000038485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111760 RMS 0.000022885 Search for a saddle point. Step number 3 out of a maximum of 113 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 --- -0.01741 0.00303 0.00583 0.00830 0.01048 Eigenvalues --- 0.01246 0.01361 0.01571 0.01903 0.02056 Eigenvalues --- 0.02157 0.02302 0.02366 0.02810 0.02994 Eigenvalues --- 0.03043 0.03183 0.04325 0.04599 0.05200 Eigenvalues --- 0.05784 0.06454 0.06593 0.08513 0.10336 Eigenvalues --- 0.10929 0.10991 0.11108 0.11187 0.13823 Eigenvalues --- 0.14782 0.14984 0.16461 0.23870 0.25935 Eigenvalues --- 0.26136 0.26227 0.27151 0.27273 0.27713 Eigenvalues --- 0.28010 0.31973 0.36497 0.39409 0.41794 Eigenvalues --- 0.44277 0.50591 0.59975 0.63460 0.64326 Eigenvalues --- 0.70884 Eigenvectors required to have negative eigenvalues: R17 R14 D27 D30 D22 1 -0.68901 -0.41049 -0.27087 -0.23699 0.21994 D19 R19 A24 A29 D21 1 0.16545 -0.15885 0.10523 -0.09278 0.09020 RFO step: Lambda0=1.695676358D-09 Lambda=-6.12230026D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062004 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55870 0.00001 0.00000 0.00003 0.00003 2.55873 R2 2.73758 -0.00002 0.00000 -0.00005 -0.00005 2.73754 R3 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R4 2.76013 -0.00002 0.00000 -0.00001 -0.00001 2.76012 R5 2.05906 0.00000 0.00000 -0.00001 -0.00001 2.05905 R6 2.75981 -0.00004 0.00000 -0.00016 -0.00016 2.75965 R7 2.59698 0.00007 0.00000 0.00001 0.00001 2.59699 R8 2.75848 -0.00002 0.00000 -0.00012 -0.00012 2.75836 R9 2.58571 0.00010 0.00000 0.00026 0.00026 2.58596 R10 2.55784 0.00001 0.00000 0.00005 0.00005 2.55789 R11 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05569 0.00000 0.00000 -0.00002 -0.00002 2.05568 R13 2.04599 0.00003 0.00000 0.00002 0.00002 2.04601 R14 4.39225 0.00011 0.00000 0.00306 0.00306 4.39531 R15 2.04799 0.00001 0.00000 -0.00006 -0.00006 2.04794 R16 2.04945 0.00000 0.00000 0.00002 0.00002 2.04947 R17 3.97638 0.00000 0.00000 -0.00201 -0.00201 3.97437 R18 2.04705 0.00002 0.00000 0.00006 0.00006 2.04710 R19 4.08212 0.00000 0.00000 -0.00062 -0.00062 4.08149 R20 2.74329 0.00011 0.00000 0.00022 0.00022 2.74352 R21 2.69457 0.00003 0.00000 -0.00007 -0.00007 2.69449 A1 2.10862 -0.00001 0.00000 0.00000 0.00000 2.10862 A2 2.12097 0.00000 0.00000 -0.00001 -0.00001 2.12096 A3 2.05357 0.00000 0.00000 0.00001 0.00001 2.05359 A4 2.12234 0.00000 0.00000 -0.00001 -0.00001 2.12233 A5 2.11816 0.00000 0.00000 -0.00001 -0.00001 2.11815 A6 2.04269 0.00000 0.00000 0.00002 0.00002 2.04271 A7 2.05207 0.00000 0.00000 -0.00002 -0.00002 2.05205 A8 2.10225 0.00000 0.00000 -0.00002 -0.00002 2.10224 A9 2.12203 0.00000 0.00000 0.00007 0.00007 2.12209 A10 2.06078 0.00001 0.00000 0.00008 0.00008 2.06086 A11 2.11251 0.00000 0.00000 -0.00007 -0.00007 2.11244 A12 2.10316 -0.00001 0.00000 0.00001 0.00001 2.10318 A13 2.12379 0.00000 0.00000 -0.00001 -0.00001 2.12377 A14 2.04136 0.00000 0.00000 0.00005 0.00005 2.04140 A15 2.11799 0.00000 0.00000 -0.00003 -0.00003 2.11796 A16 2.09830 -0.00001 0.00000 -0.00003 -0.00003 2.09827 A17 2.05753 0.00000 0.00000 0.00003 0.00003 2.05756 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11802 -0.00002 0.00000 -0.00012 -0.00012 2.11789 A20 1.66565 0.00001 0.00000 -0.00043 -0.00043 1.66523 A21 2.14301 0.00000 0.00000 0.00020 0.00020 2.14320 A22 1.81739 0.00004 0.00000 0.00126 0.00126 1.81865 A23 1.96307 0.00000 0.00000 -0.00005 -0.00005 1.96302 A24 1.55100 0.00000 0.00000 -0.00084 -0.00084 1.55016 A25 2.16434 -0.00001 0.00000 -0.00018 -0.00018 2.16416 A26 1.70370 0.00003 0.00000 0.00057 0.00057 1.70427 A27 2.13302 0.00000 0.00000 -0.00009 -0.00009 2.13293 A28 1.97850 0.00000 0.00000 0.00009 0.00009 1.97859 A29 1.74808 0.00001 0.00000 0.00022 0.00022 1.74830 A30 2.11799 -0.00001 0.00000 0.00019 0.00019 2.11818 A31 1.98687 -0.00001 0.00000 0.00008 0.00008 1.98695 A32 1.67815 -0.00001 0.00000 -0.00030 -0.00030 1.67786 A33 1.83778 0.00001 0.00000 0.00012 0.00012 1.83790 A34 2.27702 0.00000 0.00000 0.00020 0.00020 2.27722 D1 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D2 -3.12842 0.00000 0.00000 0.00000 0.00000 -3.12842 D3 -3.13226 0.00000 0.00000 0.00000 0.00000 -3.13226 D4 0.00778 0.00000 0.00000 0.00000 0.00000 0.00778 D5 -0.00158 0.00000 0.00000 0.00004 0.00004 -0.00154 D6 3.13263 0.00000 0.00000 0.00005 0.00005 3.13268 D7 -3.13799 0.00000 0.00000 0.00004 0.00004 -3.13795 D8 -0.00378 0.00000 0.00000 0.00005 0.00005 -0.00373 D9 -0.00301 0.00000 0.00000 -0.00007 -0.00007 -0.00308 D10 -3.02119 -0.00001 0.00000 -0.00033 -0.00033 -3.02152 D11 3.14007 0.00000 0.00000 -0.00007 -0.00007 3.14000 D12 0.12189 -0.00001 0.00000 -0.00034 -0.00034 0.12155 D13 -0.02047 0.00000 0.00000 0.00009 0.00009 -0.02038 D14 -3.03825 0.00000 0.00000 -0.00012 -0.00012 -3.03837 D15 2.99622 0.00001 0.00000 0.00035 0.00035 2.99658 D16 -0.02156 0.00000 0.00000 0.00014 0.00014 -0.02141 D17 -0.04657 -0.00003 0.00000 -0.00042 -0.00042 -0.04700 D18 1.87657 0.00002 0.00000 0.00078 0.00078 1.87734 D19 -2.79819 0.00002 0.00000 -0.00048 -0.00048 -2.79867 D20 -3.05972 -0.00004 0.00000 -0.00069 -0.00069 -3.06041 D21 -1.13658 0.00001 0.00000 0.00051 0.00051 -1.13607 D22 0.47185 0.00001 0.00000 -0.00075 -0.00075 0.47110 D23 0.03415 -0.00001 0.00000 -0.00006 -0.00006 0.03409 D24 -3.11815 0.00000 0.00000 -0.00005 -0.00005 -3.11821 D25 3.05262 0.00000 0.00000 0.00015 0.00015 3.05277 D26 -0.09968 0.00000 0.00000 0.00015 0.00015 -0.09953 D27 -0.37525 -0.00001 0.00000 -0.00059 -0.00059 -0.37585 D28 1.03504 0.00001 0.00000 0.00047 0.00047 1.03551 D29 2.90480 0.00004 0.00000 0.00111 0.00111 2.90591 D30 2.89315 -0.00002 0.00000 -0.00082 -0.00082 2.89233 D31 -1.97974 0.00000 0.00000 0.00025 0.00025 -1.97949 D32 -0.10998 0.00003 0.00000 0.00089 0.00089 -0.10910 D33 -0.02334 0.00000 0.00000 -0.00001 -0.00001 -0.02334 D34 3.12594 0.00000 0.00000 -0.00001 -0.00001 3.12593 D35 3.12944 0.00000 0.00000 -0.00001 -0.00001 3.12942 D36 -0.00447 0.00000 0.00000 -0.00002 -0.00002 -0.00449 D37 1.11027 0.00000 0.00000 0.00001 0.00001 1.11028 D38 -1.24460 0.00000 0.00000 -0.00012 -0.00012 -1.24472 D39 -3.00421 0.00000 0.00000 0.00008 0.00008 -3.00412 D40 0.92410 0.00000 0.00000 -0.00005 -0.00005 0.92406 D41 -1.03353 0.00000 0.00000 -0.00009 -0.00009 -1.03362 D42 2.89478 0.00000 0.00000 -0.00022 -0.00022 2.89457 D43 -0.69758 0.00001 0.00000 0.00022 0.00022 -0.69736 D44 -2.87529 0.00000 0.00000 0.00008 0.00008 -2.87521 D45 -0.24532 0.00000 0.00000 -0.00018 -0.00018 -0.24550 D46 1.78185 0.00000 0.00000 -0.00020 -0.00020 1.78165 D47 0.31742 0.00000 0.00000 0.00002 0.00002 0.31744 D48 2.34459 0.00000 0.00000 0.00000 0.00000 2.34459 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002256 0.001800 NO RMS Displacement 0.000620 0.001200 YES Predicted change in Energy=-3.052682D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.485929 -1.234096 0.181213 2 6 0 1.380189 -1.417446 -0.578453 3 6 0 0.469380 -0.316845 -0.882489 4 6 0 0.790270 0.997578 -0.333007 5 6 0 1.980858 1.121003 0.502384 6 6 0 2.796457 0.066739 0.737958 7 1 0 -0.983192 -1.546889 -1.875430 8 1 0 3.169434 -2.054585 0.400219 9 1 0 1.131626 -2.394590 -0.991535 10 6 0 -0.716555 -0.554286 -1.535016 11 6 0 -0.073219 2.050100 -0.471535 12 1 0 2.190881 2.105464 0.921476 13 1 0 3.692294 0.158370 1.348227 14 1 0 -0.841327 2.107892 -1.235002 15 8 0 -1.722340 1.190290 0.510477 16 8 0 -1.836823 -1.335041 1.172195 17 16 0 -2.065100 -0.208656 0.328253 18 1 0 0.034322 2.964194 0.099747 19 1 0 -1.268575 0.222720 -2.050757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354020 0.000000 3 C 2.457495 1.460593 0.000000 4 C 2.849570 2.498116 1.460345 0.000000 5 C 2.429967 2.823603 2.503966 1.459662 0.000000 6 C 1.448642 2.437531 2.861516 2.457277 1.353576 7 H 4.045049 2.698976 2.146836 3.463892 4.642978 8 H 1.090113 2.136620 3.457654 3.938748 3.392272 9 H 2.134531 1.089601 2.183456 3.472316 3.913104 10 C 3.696415 2.460973 1.374267 2.474596 3.772748 11 C 4.214412 3.761343 2.462870 1.368433 2.455804 12 H 3.433322 3.913809 3.476411 2.182396 1.090372 13 H 2.180871 3.397223 3.948303 3.457247 2.138019 14 H 4.923939 4.218316 2.778771 2.169908 3.457917 15 O 4.867812 4.196635 3.002574 2.657407 3.703855 16 O 4.436036 3.663430 3.252233 3.822088 4.588625 17 S 4.667442 3.762088 2.810906 3.169448 4.262404 18 H 4.862371 4.633582 3.452431 2.150887 2.710807 19 H 4.604378 3.445833 2.162514 2.791041 4.228978 6 7 8 9 10 6 C 0.000000 7 H 4.870251 0.000000 8 H 2.180183 4.762420 0.000000 9 H 3.438161 2.443833 2.491033 0.000000 10 C 4.230051 1.082700 4.593141 2.664181 0.000000 11 C 3.692104 3.967027 5.303131 4.634363 2.885775 12 H 2.134666 5.589017 4.305262 5.003210 4.643469 13 H 1.087818 5.929590 2.463589 4.306868 5.315911 14 H 4.614363 3.713179 6.007193 4.921804 2.681934 15 O 4.661936 3.705542 5.871187 4.822087 2.870399 16 O 4.860126 3.172000 5.116278 3.823095 3.032090 17 S 4.886557 2.795999 5.550945 4.091357 2.325899 18 H 4.053634 5.028572 5.925146 5.577772 3.951704 19 H 4.932113 1.801027 5.557817 3.705836 1.083722 11 12 13 14 15 11 C 0.000000 12 H 2.658890 0.000000 13 H 4.590127 2.495502 0.000000 14 H 1.084533 3.720845 5.570226 0.000000 15 O 2.103145 4.039773 5.575387 2.159832 0.000000 16 O 4.155878 5.303049 5.729956 4.317337 2.613097 17 S 3.115963 4.880619 5.858553 3.050866 1.451806 18 H 1.083280 2.462398 4.776202 1.811510 2.530078 19 H 2.694835 4.934240 6.013938 2.098064 2.775250 16 17 18 19 16 O 0.000000 17 S 1.425865 0.000000 18 H 4.809859 3.811399 0.000000 19 H 3.624492 2.545629 3.719931 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 -2.515539 -1.171142 -0.231185 2 6 0 -1.427748 -1.401997 0.541334 3 6 0 -0.489661 -0.335140 0.880659 4 6 0 -0.762881 0.998590 0.352339 5 6 0 -1.936058 1.173547 -0.498342 6 6 0 -2.778691 0.148840 -0.766877 7 1 0 0.910153 -1.626870 1.871043 8 1 0 -3.219498 -1.966487 -0.476570 9 1 0 -1.214700 -2.393881 0.938834 10 6 0 0.678359 -0.620391 1.546219 11 6 0 0.129085 2.021991 0.524547 12 1 0 -2.110277 2.171708 -0.901124 13 1 0 -3.661751 0.278894 -1.388680 14 1 0 0.886506 2.042139 1.300510 15 8 0 1.767241 1.132305 -0.449171 16 8 0 1.817335 -1.382149 -1.158596 17 16 0 2.065574 -0.279497 -0.289327 18 1 0 0.057595 2.949689 -0.030216 19 1 0 1.244970 0.129730 2.085408 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575309 0.8107272 0.6888340 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 341.0604723947 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000244 0.000094 0.000134 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824954072E-02 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9998 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 0.000000176 0.000000158 -0.000000097 2 6 -0.000000644 0.000000784 0.000000038 3 6 0.000006822 -0.000000450 -0.000002639 4 6 -0.000006235 -0.000000229 0.000003054 5 6 0.000000644 -0.000000074 -0.000000040 6 6 -0.000000414 0.000000095 -0.000000148 7 1 0.000004559 -0.000002690 -0.000007013 8 1 -0.000000069 -0.000000015 0.000000109 9 1 -0.000000211 -0.000000157 0.000000478 10 6 -0.000005568 -0.000001009 0.000001703 11 6 0.000010746 0.000001651 -0.000005123 12 1 -0.000000066 0.000000005 -0.000000035 13 1 0.000000075 -0.000000014 -0.000000044 14 1 -0.000002052 0.000000749 -0.000000751 15 8 -0.000004259 0.000000696 0.000004795 16 8 0.000000431 -0.000001374 0.000003266 17 16 -0.000004271 0.000002187 0.000004955 18 1 -0.000001453 -0.000001661 0.000000587 19 1 0.000001787 0.000001347 -0.000003094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010746 RMS 0.000002925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010270 RMS 0.000001730 Search for a saddle point. Step number 4 out of a maximum of 113 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 --- -0.01721 0.00305 0.00585 0.00830 0.01047 Eigenvalues --- 0.01231 0.01382 0.01570 0.01879 0.02055 Eigenvalues --- 0.02152 0.02302 0.02361 0.02812 0.03001 Eigenvalues --- 0.03058 0.03167 0.04315 0.04576 0.05201 Eigenvalues --- 0.05768 0.06321 0.06578 0.08514 0.10335 Eigenvalues --- 0.10929 0.10991 0.11108 0.11187 0.13823 Eigenvalues --- 0.14782 0.14983 0.16461 0.23870 0.25935 Eigenvalues --- 0.26135 0.26227 0.27151 0.27274 0.27709 Eigenvalues --- 0.28010 0.31949 0.36462 0.39409 0.41788 Eigenvalues --- 0.44272 0.50583 0.59971 0.63440 0.64322 Eigenvalues --- 0.70883 Eigenvectors required to have negative eigenvalues: R17 R14 D27 D30 D22 1 -0.67495 -0.42850 -0.26676 -0.23233 0.22880 D19 R19 A24 A29 R20 1 0.17145 -0.15412 0.11295 -0.09477 0.08920 RFO step: Lambda0=1.666313488D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011736 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 0.00000 0.00000 0.00001 0.00001 2.55873 R2 2.73754 0.00000 0.00000 -0.00001 -0.00001 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76012 0.00000 0.00000 -0.00001 -0.00001 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75965 0.00000 0.00000 -0.00002 -0.00002 2.75963 R7 2.59699 0.00000 0.00000 0.00002 0.00002 2.59701 R8 2.75836 0.00000 0.00000 -0.00001 -0.00001 2.75835 R9 2.58596 0.00000 0.00000 0.00002 0.00002 2.58598 R10 2.55789 0.00000 0.00000 0.00001 0.00001 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04601 0.00000 0.00000 0.00001 0.00001 2.04601 R14 4.39531 0.00001 0.00000 0.00008 0.00008 4.39539 R15 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R16 2.04947 0.00000 0.00000 0.00001 0.00001 2.04948 R17 3.97437 0.00000 0.00000 -0.00026 -0.00026 3.97411 R18 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R19 4.08149 0.00000 0.00000 0.00007 0.00007 4.08156 R20 2.74352 0.00000 0.00000 0.00003 0.00003 2.74355 R21 2.69449 0.00000 0.00000 0.00001 0.00001 2.69451 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00001 0.00001 2.04271 A7 2.05205 0.00000 0.00000 0.00001 0.00001 2.05205 A8 2.10224 0.00000 0.00000 0.00001 0.00001 2.10225 A9 2.12209 0.00000 0.00000 -0.00002 -0.00002 2.12208 A10 2.06086 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A12 2.10318 0.00000 0.00000 0.00000 0.00000 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04140 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05756 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11789 0.00000 0.00000 -0.00003 -0.00003 2.11786 A20 1.66523 0.00000 0.00000 -0.00004 -0.00004 1.66519 A21 2.14320 0.00000 0.00000 -0.00001 -0.00001 2.14319 A22 1.81865 0.00001 0.00000 0.00020 0.00020 1.81885 A23 1.96302 0.00000 0.00000 -0.00002 -0.00002 1.96300 A24 1.55016 0.00000 0.00000 0.00001 0.00001 1.55017 A25 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A26 1.70427 0.00000 0.00000 0.00001 0.00001 1.70428 A27 2.13293 0.00000 0.00000 0.00000 0.00000 2.13293 A28 1.97859 0.00000 0.00000 0.00000 0.00000 1.97859 A29 1.74830 0.00000 0.00000 -0.00014 -0.00014 1.74816 A30 2.11818 0.00000 0.00000 -0.00001 -0.00001 2.11817 A31 1.98695 0.00000 0.00000 0.00002 0.00003 1.98698 A32 1.67786 0.00000 0.00000 -0.00001 -0.00001 1.67784 A33 1.83790 0.00000 0.00000 0.00004 0.00004 1.83794 A34 2.27722 0.00000 0.00000 -0.00006 -0.00006 2.27716 D1 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D2 -3.12842 0.00000 0.00000 0.00002 0.00002 -3.12840 D3 -3.13226 0.00000 0.00000 -0.00001 -0.00001 -3.13227 D4 0.00778 0.00000 0.00000 0.00001 0.00001 0.00780 D5 -0.00154 0.00000 0.00000 -0.00001 -0.00001 -0.00155 D6 3.13268 0.00000 0.00000 -0.00001 -0.00001 3.13266 D7 -3.13795 0.00000 0.00000 0.00000 0.00000 -3.13795 D8 -0.00373 0.00000 0.00000 0.00000 0.00000 -0.00374 D9 -0.00308 0.00000 0.00000 0.00003 0.00003 -0.00305 D10 -3.02152 0.00000 0.00000 0.00008 0.00008 -3.02144 D11 3.14000 0.00000 0.00000 0.00001 0.00001 3.14001 D12 0.12155 0.00000 0.00000 0.00007 0.00007 0.12162 D13 -0.02038 0.00000 0.00000 -0.00006 -0.00006 -0.02043 D14 -3.03837 0.00000 0.00000 -0.00009 -0.00009 -3.03846 D15 2.99658 0.00000 0.00000 -0.00011 -0.00011 2.99647 D16 -0.02141 0.00000 0.00000 -0.00015 -0.00015 -0.02156 D17 -0.04700 0.00000 0.00000 -0.00015 -0.00015 -0.04715 D18 1.87734 0.00000 0.00000 0.00006 0.00006 1.87740 D19 -2.79867 0.00000 0.00000 0.00004 0.00004 -2.79863 D20 -3.06041 0.00000 0.00000 -0.00010 -0.00010 -3.06051 D21 -1.13607 0.00000 0.00000 0.00011 0.00011 -1.13596 D22 0.47110 0.00000 0.00000 0.00009 0.00009 0.47119 D23 0.03409 0.00000 0.00000 0.00005 0.00005 0.03414 D24 -3.11821 0.00000 0.00000 0.00004 0.00004 -3.11817 D25 3.05277 0.00000 0.00000 0.00009 0.00009 3.05285 D26 -0.09953 0.00000 0.00000 0.00008 0.00008 -0.09945 D27 -0.37585 0.00000 0.00000 -0.00006 -0.00006 -0.37591 D28 1.03551 0.00000 0.00000 0.00013 0.00013 1.03564 D29 2.90591 0.00000 0.00000 -0.00004 -0.00004 2.90587 D30 2.89233 0.00000 0.00000 -0.00010 -0.00010 2.89223 D31 -1.97949 0.00000 0.00000 0.00009 0.00009 -1.97941 D32 -0.10910 0.00000 0.00000 -0.00008 -0.00008 -0.10918 D33 -0.02334 0.00000 0.00000 -0.00001 -0.00001 -0.02336 D34 3.12593 0.00000 0.00000 -0.00001 -0.00001 3.12592 D35 3.12942 0.00000 0.00000 -0.00001 -0.00001 3.12942 D36 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D37 1.11028 0.00000 0.00000 0.00008 0.00008 1.11036 D38 -1.24472 0.00000 0.00000 0.00013 0.00013 -1.24459 D39 -3.00412 0.00000 0.00000 0.00009 0.00009 -3.00403 D40 0.92406 0.00000 0.00000 0.00015 0.00015 0.92420 D41 -1.03362 0.00000 0.00000 0.00009 0.00009 -1.03353 D42 2.89457 0.00000 0.00000 0.00015 0.00015 2.89471 D43 -0.69736 0.00000 0.00000 0.00007 0.00007 -0.69729 D44 -2.87521 0.00000 0.00000 0.00011 0.00011 -2.87509 D45 -0.24550 0.00000 0.00000 -0.00011 -0.00011 -0.24561 D46 1.78165 0.00000 0.00000 -0.00010 -0.00010 1.78155 D47 0.31744 0.00000 0.00000 -0.00009 -0.00009 0.31735 D48 2.34459 0.00000 0.00000 -0.00008 -0.00008 2.34451 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000495 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-2.039674D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,17) 2.3259 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0837 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0845 -DE/DX = 0.0 ! ! R17 R(11,15) 2.1031 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,15) 2.1598 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4518 -DE/DX = 0.0 ! ! R21 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8151 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5222 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.662 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6005 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.361 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0384 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5735 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4493 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5871 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0787 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0339 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5032 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6832 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9638 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.35 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2222 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8898 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8866 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.3463 -DE/DX = 0.0 ! ! A20 A(3,10,17) 95.4104 -DE/DX = 0.0 ! ! A21 A(3,10,19) 122.7965 -DE/DX = 0.0 ! ! A22 A(7,10,17) 104.2009 -DE/DX = 0.0 ! ! A23 A(7,10,19) 112.4727 -DE/DX = 0.0 ! ! A24 A(17,10,19) 88.8175 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.9971 -DE/DX = 0.0 ! ! A26 A(4,11,15) 97.6474 -DE/DX = 0.0 ! ! A27 A(4,11,18) 122.2079 -DE/DX = 0.0 ! ! A28 A(14,11,18) 113.365 -DE/DX = 0.0 ! ! A29 A(15,11,18) 100.1703 -DE/DX = 0.0 ! ! A30 A(11,15,17) 121.3627 -DE/DX = 0.0 ! ! A31 A(14,15,17) 113.844 -DE/DX = 0.0 ! ! A32 A(10,17,15) 96.1341 -DE/DX = 0.0 ! ! A33 A(10,17,16) 105.304 -DE/DX = 0.0 ! ! A34 A(15,17,16) 130.475 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8433 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.2453 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.4654 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.446 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0883 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4891 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7912 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2139 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1765 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.1204 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9085 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.9646 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1674 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.0856 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.6912 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2269 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -2.6928 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 107.5639 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -160.3518 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -175.3487 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) -65.0921 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 26.9922 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 1.9534 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -178.66 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 174.9107 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -5.7028 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -21.5346 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 59.3304 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 166.4964 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 165.7183 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -113.4167 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -6.2507 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.3374 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.1025 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.3028 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.2572 -DE/DX = 0.0 ! ! D37 D(3,10,17,15) 63.6145 -DE/DX = 0.0 ! ! D38 D(3,10,17,16) -71.3172 -DE/DX = 0.0 ! ! D39 D(7,10,17,15) -172.1236 -DE/DX = 0.0 ! ! D40 D(7,10,17,16) 52.9446 -DE/DX = 0.0 ! ! D41 D(19,10,17,15) -59.2219 -DE/DX = 0.0 ! ! D42 D(19,10,17,16) 165.8464 -DE/DX = 0.0 ! ! D43 D(4,11,15,17) -39.9558 -DE/DX = 0.0 ! ! D44 D(18,11,15,17) -164.7372 -DE/DX = 0.0 ! ! D45 D(11,15,17,10) -14.0661 -DE/DX = 0.0 ! ! D46 D(11,15,17,16) 102.0811 -DE/DX = 0.0 ! ! D47 D(14,15,17,10) 18.1879 -DE/DX = 0.0 ! ! D48 D(14,15,17,16) 134.3352 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.485929 -1.234096 0.181213 2 6 0 1.380189 -1.417446 -0.578453 3 6 0 0.469380 -0.316845 -0.882489 4 6 0 0.790270 0.997578 -0.333007 5 6 0 1.980858 1.121003 0.502384 6 6 0 2.796457 0.066739 0.737958 7 1 0 -0.983192 -1.546889 -1.875430 8 1 0 3.169434 -2.054585 0.400219 9 1 0 1.131626 -2.394590 -0.991535 10 6 0 -0.716555 -0.554286 -1.535016 11 6 0 -0.073219 2.050100 -0.471535 12 1 0 2.190881 2.105464 0.921476 13 1 0 3.692294 0.158370 1.348227 14 1 0 -0.841327 2.107892 -1.235002 15 8 0 -1.722340 1.190290 0.510477 16 8 0 -1.836823 -1.335041 1.172195 17 16 0 -2.065100 -0.208656 0.328253 18 1 0 0.034322 2.964194 0.099747 19 1 0 -1.268575 0.222720 -2.050757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354020 0.000000 3 C 2.457495 1.460593 0.000000 4 C 2.849570 2.498116 1.460345 0.000000 5 C 2.429967 2.823603 2.503966 1.459662 0.000000 6 C 1.448642 2.437531 2.861516 2.457277 1.353576 7 H 4.045049 2.698976 2.146836 3.463892 4.642978 8 H 1.090113 2.136620 3.457654 3.938748 3.392272 9 H 2.134531 1.089601 2.183456 3.472316 3.913104 10 C 3.696415 2.460973 1.374267 2.474596 3.772748 11 C 4.214412 3.761343 2.462870 1.368433 2.455804 12 H 3.433322 3.913809 3.476411 2.182396 1.090372 13 H 2.180871 3.397223 3.948303 3.457247 2.138019 14 H 4.923939 4.218316 2.778771 2.169908 3.457917 15 O 4.867812 4.196635 3.002574 2.657407 3.703855 16 O 4.436036 3.663430 3.252233 3.822088 4.588625 17 S 4.667442 3.762088 2.810906 3.169448 4.262404 18 H 4.862371 4.633582 3.452431 2.150887 2.710807 19 H 4.604378 3.445833 2.162514 2.791041 4.228978 6 7 8 9 10 6 C 0.000000 7 H 4.870251 0.000000 8 H 2.180183 4.762420 0.000000 9 H 3.438161 2.443833 2.491033 0.000000 10 C 4.230051 1.082700 4.593141 2.664181 0.000000 11 C 3.692104 3.967027 5.303131 4.634363 2.885775 12 H 2.134666 5.589017 4.305262 5.003210 4.643469 13 H 1.087818 5.929590 2.463589 4.306868 5.315911 14 H 4.614363 3.713179 6.007193 4.921804 2.681934 15 O 4.661936 3.705542 5.871187 4.822087 2.870399 16 O 4.860126 3.172000 5.116278 3.823095 3.032090 17 S 4.886557 2.795999 5.550945 4.091357 2.325899 18 H 4.053634 5.028572 5.925146 5.577772 3.951704 19 H 4.932113 1.801027 5.557817 3.705836 1.083722 11 12 13 14 15 11 C 0.000000 12 H 2.658890 0.000000 13 H 4.590127 2.495502 0.000000 14 H 1.084533 3.720845 5.570226 0.000000 15 O 2.103145 4.039773 5.575387 2.159832 0.000000 16 O 4.155878 5.303049 5.729956 4.317337 2.613097 17 S 3.115963 4.880619 5.858553 3.050866 1.451806 18 H 1.083280 2.462398 4.776202 1.811510 2.530078 19 H 2.694835 4.934240 6.013938 2.098064 2.775250 16 17 18 19 16 O 0.000000 17 S 1.425865 0.000000 18 H 4.809859 3.811399 0.000000 19 H 3.624492 2.545629 3.719931 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 -2.515539 -1.171142 -0.231185 2 6 0 -1.427748 -1.401997 0.541334 3 6 0 -0.489661 -0.335140 0.880659 4 6 0 -0.762881 0.998590 0.352339 5 6 0 -1.936058 1.173547 -0.498342 6 6 0 -2.778691 0.148840 -0.766877 7 1 0 0.910153 -1.626870 1.871043 8 1 0 -3.219498 -1.966487 -0.476570 9 1 0 -1.214700 -2.393881 0.938834 10 6 0 0.678359 -0.620391 1.546219 11 6 0 0.129085 2.021991 0.524547 12 1 0 -2.110277 2.171708 -0.901124 13 1 0 -3.661751 0.278894 -1.388680 14 1 0 0.886506 2.042139 1.300510 15 8 0 1.767241 1.132305 -0.449171 16 8 0 1.817335 -1.382149 -1.158596 17 16 0 2.065574 -0.279497 -0.289327 18 1 0 0.057595 2.949689 -0.030216 19 1 0 1.244970 0.129730 2.085408 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575309 0.8107272 0.6888340 ********************************************************************** 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 -- -1.16688 -1.09743 -1.08155 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22676 0.23313 0.28459 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30522 0.33599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058315 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243001 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808465 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141836 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079309 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209032 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826407 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857450 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838215 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529592 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101581 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856479 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846398 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848855 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645440 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.621892 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808482 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852580 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.826671 Mulliken charges: 1 1 C -0.058315 2 C -0.243001 3 C 0.191535 4 C -0.141836 5 C -0.079309 6 C -0.209032 7 H 0.173593 8 H 0.142550 9 H 0.161785 10 C -0.529592 11 C -0.101581 12 H 0.143521 13 H 0.153602 14 H 0.151145 15 O -0.645440 16 O -0.621892 17 S 1.191518 18 H 0.147420 19 H 0.173329 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084235 2 C -0.081217 3 C 0.191535 4 C -0.141836 5 C 0.064212 6 C -0.055431 10 C -0.182670 11 C 0.196984 15 O -0.645440 16 O -0.621892 17 S 1.191518 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4340 Y= 1.3975 Z= 2.4954 Tot= 2.8928 N-N= 3.410604723947D+02 E-N=-6.107010689086D+02 KE=-3.438850323636D+01 1|1| IMPERIAL COLLEGE-CHWS-101|FTS|RPM6|ZDO|C8H8O2S1|SL8514|05-Mar-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity int=grid=ult rafine||ex3 DA endo ts pm6||0,1|C,2.4859290058,-1.23409586,0.181212544 3|C,1.3801885414,-1.4174457485,-0.5784533202|C,0.4693800005,-0.3168451 052,-0.8824892749|C,0.7902699779,0.9975775027,-0.3330072182|C,1.980857 8866,1.1210027835,0.5023842745|C,2.7964569935,0.0667393744,0.737957588 4|H,-0.9831922977,-1.5468889858,-1.875430276|H,3.1694343994,-2.0545848 729,0.4002189904|H,1.1316255417,-2.3945895526,-0.9915351555|C,-0.71655 45478,-0.5542859133,-1.5350158744|C,-0.0732194992,2.0501003763,-0.4715 346874|H,2.1908810871,2.105463822,0.9214757963|H,3.6922937078,0.158370 2093,1.3482265389|H,-0.8413267619,2.1078920914,-1.2350023639|O,-1.7223 403412,1.1902903167,0.5104767744|O,-1.8368226014,-1.3350406961,1.17219 46805|S,-2.0651000616,-0.2086556245,0.3282527695|H,0.0343216351,2.9641 940708,0.0997472991|H,-1.2685746658,0.2227198116,-2.0507570856||Versio n=EM64W-G09RevD.01|State=1-A|HF=-0.0054082|RMSD=3.521e-009|RMSF=2.925e -006|Dipole=0.1722611,0.5637011,-0.9735759|PG=C01 [X(C8H8O2S1)]||@ A MAN SHOULD NEVER BE ASHAMED TO OWN HE HAS BEEN IN THE WRONG WHICH IS BUT SAYING IN OTHER WORDS, THAT HE IS WISER TODAY THAN HE WAS YESTERDAY. -- JONATHAN SWIFT Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 05 16:55:50 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_ts_pm6.chk" ------------------ ex3 DA endo ts pm6 ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.4859290058,-1.23409586,0.1812125443 C,0,1.3801885414,-1.4174457485,-0.5784533202 C,0,0.4693800005,-0.3168451052,-0.8824892749 C,0,0.7902699779,0.9975775027,-0.3330072182 C,0,1.9808578866,1.1210027835,0.5023842745 C,0,2.7964569935,0.0667393744,0.7379575884 H,0,-0.9831922977,-1.5468889858,-1.875430276 H,0,3.1694343994,-2.0545848729,0.4002189904 H,0,1.1316255417,-2.3945895526,-0.9915351555 C,0,-0.7165545478,-0.5542859133,-1.5350158744 C,0,-0.0732194992,2.0501003763,-0.4715346874 H,0,2.1908810871,2.105463822,0.9214757963 H,0,3.6922937078,0.1583702093,1.3482265389 H,0,-0.8413267619,2.1078920914,-1.2350023639 O,0,-1.7223403412,1.1902903167,0.5104767744 O,0,-1.8368226014,-1.3350406961,1.1721946805 S,0,-2.0651000616,-0.2086556245,0.3282527695 H,0,0.0343216351,2.9641940708,0.0997472991 H,0,-1.2685746658,0.2227198116,-2.0507570856 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4597 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3684 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0827 calculate D2E/DX2 analytically ! ! R14 R(10,17) 2.3259 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.0837 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0845 calculate D2E/DX2 analytically ! ! R17 R(11,15) 2.1031 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.0833 calculate D2E/DX2 analytically ! ! R19 R(14,15) 2.1598 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4518 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8151 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5222 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.662 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6005 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.361 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0384 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5735 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4493 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5871 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0787 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0339 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5032 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6832 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9638 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.35 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2222 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8898 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8866 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.3463 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 95.4104 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 122.7965 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 104.2009 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 112.4727 calculate D2E/DX2 analytically ! ! A24 A(17,10,19) 88.8175 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.9971 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 97.6474 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 122.2079 calculate D2E/DX2 analytically ! ! A28 A(14,11,18) 113.365 calculate D2E/DX2 analytically ! ! A29 A(15,11,18) 100.1703 calculate D2E/DX2 analytically ! ! A30 A(11,15,17) 121.3627 calculate D2E/DX2 analytically ! ! A31 A(14,15,17) 113.844 calculate D2E/DX2 analytically ! ! A32 A(10,17,15) 96.1341 calculate D2E/DX2 analytically ! ! A33 A(10,17,16) 105.304 calculate D2E/DX2 analytically ! ! A34 A(15,17,16) 130.475 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8433 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.2453 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.4654 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.446 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0883 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4891 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7912 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2139 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1765 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.1204 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.9085 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.9646 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1674 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.0856 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 171.6912 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.2269 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -2.6928 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 107.5639 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -160.3518 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -175.3487 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) -65.0921 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 26.9922 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 1.9534 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -178.66 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 174.9107 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -5.7028 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -21.5346 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) 59.3304 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 166.4964 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 165.7183 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) -113.4167 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -6.2507 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.3374 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.1025 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.3028 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.2572 calculate D2E/DX2 analytically ! ! D37 D(3,10,17,15) 63.6145 calculate D2E/DX2 analytically ! ! D38 D(3,10,17,16) -71.3172 calculate D2E/DX2 analytically ! ! D39 D(7,10,17,15) -172.1236 calculate D2E/DX2 analytically ! ! D40 D(7,10,17,16) 52.9446 calculate D2E/DX2 analytically ! ! D41 D(19,10,17,15) -59.2219 calculate D2E/DX2 analytically ! ! D42 D(19,10,17,16) 165.8464 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,17) -39.9558 calculate D2E/DX2 analytically ! ! D44 D(18,11,15,17) -164.7372 calculate D2E/DX2 analytically ! ! D45 D(11,15,17,10) -14.0661 calculate D2E/DX2 analytically ! ! D46 D(11,15,17,16) 102.0811 calculate D2E/DX2 analytically ! ! D47 D(14,15,17,10) 18.1879 calculate D2E/DX2 analytically ! ! D48 D(14,15,17,16) 134.3352 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 2.485929 -1.234096 0.181213 2 6 0 1.380189 -1.417446 -0.578453 3 6 0 0.469380 -0.316845 -0.882489 4 6 0 0.790270 0.997578 -0.333007 5 6 0 1.980858 1.121003 0.502384 6 6 0 2.796457 0.066739 0.737958 7 1 0 -0.983192 -1.546889 -1.875430 8 1 0 3.169434 -2.054585 0.400219 9 1 0 1.131626 -2.394590 -0.991535 10 6 0 -0.716555 -0.554286 -1.535016 11 6 0 -0.073219 2.050100 -0.471535 12 1 0 2.190881 2.105464 0.921476 13 1 0 3.692294 0.158370 1.348227 14 1 0 -0.841327 2.107892 -1.235002 15 8 0 -1.722340 1.190290 0.510477 16 8 0 -1.836823 -1.335041 1.172195 17 16 0 -2.065100 -0.208656 0.328253 18 1 0 0.034322 2.964194 0.099747 19 1 0 -1.268575 0.222720 -2.050757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354020 0.000000 3 C 2.457495 1.460593 0.000000 4 C 2.849570 2.498116 1.460345 0.000000 5 C 2.429967 2.823603 2.503966 1.459662 0.000000 6 C 1.448642 2.437531 2.861516 2.457277 1.353576 7 H 4.045049 2.698976 2.146836 3.463892 4.642978 8 H 1.090113 2.136620 3.457654 3.938748 3.392272 9 H 2.134531 1.089601 2.183456 3.472316 3.913104 10 C 3.696415 2.460973 1.374267 2.474596 3.772748 11 C 4.214412 3.761343 2.462870 1.368433 2.455804 12 H 3.433322 3.913809 3.476411 2.182396 1.090372 13 H 2.180871 3.397223 3.948303 3.457247 2.138019 14 H 4.923939 4.218316 2.778771 2.169908 3.457917 15 O 4.867812 4.196635 3.002574 2.657407 3.703855 16 O 4.436036 3.663430 3.252233 3.822088 4.588625 17 S 4.667442 3.762088 2.810906 3.169448 4.262404 18 H 4.862371 4.633582 3.452431 2.150887 2.710807 19 H 4.604378 3.445833 2.162514 2.791041 4.228978 6 7 8 9 10 6 C 0.000000 7 H 4.870251 0.000000 8 H 2.180183 4.762420 0.000000 9 H 3.438161 2.443833 2.491033 0.000000 10 C 4.230051 1.082700 4.593141 2.664181 0.000000 11 C 3.692104 3.967027 5.303131 4.634363 2.885775 12 H 2.134666 5.589017 4.305262 5.003210 4.643469 13 H 1.087818 5.929590 2.463589 4.306868 5.315911 14 H 4.614363 3.713179 6.007193 4.921804 2.681934 15 O 4.661936 3.705542 5.871187 4.822087 2.870399 16 O 4.860126 3.172000 5.116278 3.823095 3.032090 17 S 4.886557 2.795999 5.550945 4.091357 2.325899 18 H 4.053634 5.028572 5.925146 5.577772 3.951704 19 H 4.932113 1.801027 5.557817 3.705836 1.083722 11 12 13 14 15 11 C 0.000000 12 H 2.658890 0.000000 13 H 4.590127 2.495502 0.000000 14 H 1.084533 3.720845 5.570226 0.000000 15 O 2.103145 4.039773 5.575387 2.159832 0.000000 16 O 4.155878 5.303049 5.729956 4.317337 2.613097 17 S 3.115963 4.880619 5.858553 3.050866 1.451806 18 H 1.083280 2.462398 4.776202 1.811510 2.530078 19 H 2.694835 4.934240 6.013938 2.098064 2.775250 16 17 18 19 16 O 0.000000 17 S 1.425865 0.000000 18 H 4.809859 3.811399 0.000000 19 H 3.624492 2.545629 3.719931 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 -2.515539 -1.171142 -0.231185 2 6 0 -1.427748 -1.401997 0.541334 3 6 0 -0.489661 -0.335140 0.880659 4 6 0 -0.762881 0.998590 0.352339 5 6 0 -1.936058 1.173547 -0.498342 6 6 0 -2.778691 0.148840 -0.766877 7 1 0 0.910153 -1.626870 1.871043 8 1 0 -3.219498 -1.966487 -0.476570 9 1 0 -1.214700 -2.393881 0.938834 10 6 0 0.678359 -0.620391 1.546219 11 6 0 0.129085 2.021991 0.524547 12 1 0 -2.110277 2.171708 -0.901124 13 1 0 -3.661751 0.278894 -1.388680 14 1 0 0.886506 2.042139 1.300510 15 8 0 1.767241 1.132305 -0.449171 16 8 0 1.817335 -1.382149 -1.158596 17 16 0 2.065574 -0.279497 -0.289327 18 1 0 0.057595 2.949689 -0.030216 19 1 0 1.244970 0.129730 2.085408 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575309 0.8107272 0.6888340 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 341.0604723947 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824953947E-02 A.U. after 2 cycles NFock= 1 Conv=0.55D-09 -V/T= 0.9998 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=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.30D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.47 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 -- -1.16688 -1.09743 -1.08155 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22676 0.23313 0.28459 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30522 0.33599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058315 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243001 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808465 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141836 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079309 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209032 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826407 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857450 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838215 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529592 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101581 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856479 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846398 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848855 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645440 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.621892 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808482 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852580 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.826671 Mulliken charges: 1 1 C -0.058315 2 C -0.243001 3 C 0.191535 4 C -0.141836 5 C -0.079309 6 C -0.209032 7 H 0.173593 8 H 0.142550 9 H 0.161785 10 C -0.529592 11 C -0.101581 12 H 0.143521 13 H 0.153602 14 H 0.151145 15 O -0.645440 16 O -0.621892 17 S 1.191518 18 H 0.147420 19 H 0.173329 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084235 2 C -0.081217 3 C 0.191535 4 C -0.141836 5 C 0.064212 6 C -0.055431 10 C -0.182670 11 C 0.196984 15 O -0.645440 16 O -0.621892 17 S 1.191518 APT charges: 1 1 C 0.092138 2 C -0.377251 3 C 0.421726 4 C -0.389165 5 C 0.002216 6 C -0.388773 7 H 0.226175 8 H 0.172869 9 H 0.181018 10 C -0.820252 11 C 0.035208 12 H 0.161273 13 H 0.194628 14 H 0.133659 15 O -0.518801 16 O -0.584840 17 S 1.084078 18 H 0.187682 19 H 0.186403 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265008 2 C -0.196233 3 C 0.421726 4 C -0.389165 5 C 0.163488 6 C -0.194146 10 C -0.407673 11 C 0.356548 15 O -0.518801 16 O -0.584840 17 S 1.084078 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4340 Y= 1.3975 Z= 2.4954 Tot= 2.8928 N-N= 3.410604723947D+02 E-N=-6.107010689052D+02 KE=-3.438850323842D+01 Exact polarizability: 132.264 0.512 127.168 18.909 -2.748 59.985 Approx polarizability: 99.470 5.273 124.273 19.029 1.581 50.901 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 --- -333.3648 -1.5784 -1.1115 -0.2777 0.0163 0.7343 Low frequencies --- 1.7184 63.4623 84.1176 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2328123 16.0808475 44.7182469 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 -- -333.3648 63.4623 84.1176 Red. masses -- 7.0634 7.4404 5.2920 Frc consts -- 0.4625 0.0177 0.0221 IR Inten -- 32.7041 1.6150 0.0352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.12 0.06 0.00 -0.22 0.04 0.20 2 6 0.01 0.02 0.02 -0.03 -0.01 -0.15 -0.20 0.02 0.17 3 6 0.00 0.00 -0.06 -0.03 -0.02 -0.10 -0.06 -0.05 -0.01 4 6 0.03 -0.07 -0.04 -0.06 0.01 -0.02 0.01 -0.06 -0.08 5 6 0.05 -0.01 0.01 -0.16 0.09 0.15 0.06 -0.07 -0.16 6 6 0.00 0.00 0.02 -0.21 0.11 0.18 -0.06 -0.01 -0.01 7 1 0.15 -0.02 -0.25 -0.03 -0.06 -0.15 -0.08 -0.09 -0.04 8 1 0.00 0.01 0.02 -0.13 0.07 -0.01 -0.34 0.10 0.38 9 1 0.00 0.02 0.02 0.04 -0.05 -0.29 -0.30 0.05 0.31 10 6 0.22 -0.01 -0.26 -0.03 -0.04 -0.10 -0.05 -0.08 -0.05 11 6 0.32 -0.17 -0.22 -0.01 -0.02 -0.07 -0.01 -0.06 -0.03 12 1 0.05 0.00 0.02 -0.21 0.12 0.26 0.18 -0.11 -0.32 13 1 0.00 0.04 0.04 -0.30 0.18 0.32 -0.03 -0.01 -0.04 14 1 -0.05 0.00 0.14 0.04 -0.05 -0.12 -0.09 -0.04 0.05 15 8 -0.30 0.10 0.15 -0.08 -0.04 -0.14 0.11 0.04 0.13 16 8 -0.03 0.05 0.02 0.42 -0.14 0.16 0.17 0.14 -0.16 17 16 -0.09 0.01 0.13 0.10 0.02 0.04 0.08 0.02 0.00 18 1 0.44 -0.26 -0.40 -0.04 0.00 -0.04 0.04 -0.06 -0.05 19 1 -0.03 -0.04 0.06 -0.07 -0.06 -0.03 0.01 -0.10 -0.09 4 5 6 A A A Frequencies -- 115.1149 176.7601 224.0292 Red. masses -- 6.5550 8.9279 4.8686 Frc consts -- 0.0512 0.1643 0.1440 IR Inten -- 2.6417 1.3612 19.2151 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 2 6 -0.10 0.03 0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 3 6 -0.03 -0.02 0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 4 6 0.03 -0.01 0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 5 6 0.16 0.01 -0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 6 6 0.19 0.02 -0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 7 1 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 8 1 -0.01 0.08 -0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 9 1 -0.25 0.06 0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 10 6 -0.02 -0.08 0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 11 6 0.04 -0.03 0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 12 1 0.25 0.00 -0.11 -0.24 0.07 0.18 0.00 0.03 0.17 13 1 0.32 0.01 -0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 14 1 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 15 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 16 8 0.21 -0.10 0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 17 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 18 1 0.06 0.00 0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 19 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 7 8 9 A A A Frequencies -- 242.6823 295.1688 304.7019 Red. masses -- 3.9085 14.1894 9.0942 Frc consts -- 0.1356 0.7284 0.4975 IR Inten -- 0.1960 60.0419 71.2379 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.12 0.04 -0.06 -0.06 0.01 -0.03 0.02 2 6 -0.15 0.05 0.16 -0.02 0.00 0.04 -0.01 -0.01 0.05 3 6 -0.09 0.02 0.09 -0.04 0.04 0.02 0.04 -0.02 -0.04 4 6 -0.10 0.02 0.11 0.01 0.01 -0.04 0.06 0.02 0.03 5 6 -0.14 0.04 0.16 -0.05 -0.01 0.05 0.01 -0.01 0.07 6 6 0.04 -0.04 -0.13 -0.02 -0.04 0.03 0.07 -0.04 -0.02 7 1 0.05 -0.07 -0.24 -0.01 0.00 -0.07 0.02 -0.27 -0.36 8 1 0.12 -0.07 -0.25 0.12 -0.09 -0.15 -0.03 -0.01 0.07 9 1 -0.28 0.10 0.37 -0.02 0.03 0.10 -0.06 0.02 0.14 10 6 0.04 -0.04 -0.13 -0.03 0.01 -0.03 0.08 -0.18 -0.16 11 6 0.02 -0.04 -0.09 0.09 -0.02 -0.09 -0.04 0.09 -0.04 12 1 -0.27 0.09 0.36 -0.15 0.01 0.15 -0.04 0.00 0.11 13 1 0.14 -0.07 -0.27 -0.07 -0.02 0.11 0.12 -0.04 -0.09 14 1 0.07 -0.01 -0.14 -0.09 0.07 0.09 0.18 0.11 -0.26 15 8 0.08 0.01 -0.03 0.27 0.22 0.48 0.34 0.09 -0.25 16 8 -0.06 0.01 0.03 0.15 -0.34 0.22 0.12 0.06 -0.02 17 16 0.12 0.01 -0.01 -0.21 0.09 -0.32 -0.31 0.00 0.18 18 1 0.04 -0.09 -0.18 0.20 -0.09 -0.21 -0.22 0.11 0.02 19 1 0.07 -0.08 -0.11 0.10 0.00 -0.15 0.05 -0.33 0.09 10 11 12 A A A Frequencies -- 348.7755 420.3082 434.7258 Red. masses -- 2.7515 2.6372 2.5784 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2666 2.7040 9.3410 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.07 -0.10 -0.03 -0.09 -0.01 0.15 2 6 -0.03 -0.03 0.01 0.03 0.06 0.06 0.10 -0.02 -0.13 3 6 -0.06 -0.01 -0.04 -0.06 0.15 -0.01 -0.03 0.07 -0.03 4 6 -0.05 -0.01 -0.03 0.01 0.13 -0.09 -0.09 0.11 0.12 5 6 -0.05 0.01 -0.01 -0.03 -0.02 -0.09 -0.06 0.01 0.05 6 6 -0.02 -0.02 -0.01 -0.04 -0.07 0.10 0.08 -0.08 -0.10 7 1 0.17 0.34 0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 8 1 -0.02 -0.02 -0.02 0.22 -0.19 -0.15 -0.26 0.05 0.46 9 1 -0.03 -0.01 0.04 0.12 0.10 0.12 0.26 -0.04 -0.27 10 6 0.02 0.24 -0.05 -0.11 -0.11 -0.05 -0.08 -0.02 0.02 11 6 0.10 -0.17 0.16 0.11 0.02 0.09 0.10 -0.02 -0.02 12 1 -0.06 0.01 0.01 -0.10 -0.07 -0.17 -0.07 -0.03 -0.02 13 1 -0.02 -0.04 -0.02 -0.16 -0.09 0.26 0.29 -0.19 -0.41 14 1 0.04 -0.44 0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 15 8 0.09 0.02 -0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 16 8 0.03 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 17 16 -0.03 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 -0.01 18 1 0.29 -0.05 0.34 0.32 0.10 0.21 0.21 -0.04 -0.08 19 1 -0.12 0.43 -0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 13 14 15 A A A Frequencies -- 448.0449 490.0895 558.0249 Red. masses -- 2.8207 4.8932 6.7870 Frc consts -- 0.3336 0.6925 1.2452 IR Inten -- 6.1096 0.6690 1.6885 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 0.18 0.05 -0.24 -0.08 -0.14 2 6 0.02 -0.01 -0.06 0.13 0.16 0.02 -0.11 0.30 -0.15 3 6 -0.12 0.03 0.21 0.16 0.04 0.11 0.14 0.07 0.05 4 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 0.15 0.04 0.07 5 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 0.02 -0.34 0.11 6 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 -0.22 -0.12 -0.12 7 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 0.11 0.03 0.13 8 1 0.13 -0.04 -0.23 0.16 0.07 0.18 -0.10 -0.23 0.00 9 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 -0.13 0.30 -0.09 10 6 0.06 0.03 -0.07 0.13 -0.12 0.13 0.14 0.03 0.10 11 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 0.12 0.10 0.07 12 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 0.01 -0.31 0.13 13 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 -0.17 0.14 -0.13 14 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 0.13 0.12 0.07 15 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.01 16 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 17 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 18 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 0.07 0.11 0.10 19 1 0.04 0.01 -0.02 0.27 -0.30 0.23 0.14 0.03 0.10 16 17 18 A A A Frequencies -- 702.8465 711.0884 747.8160 Red. masses -- 1.1920 2.2630 1.1285 Frc consts -- 0.3469 0.6742 0.3718 IR Inten -- 23.5959 0.2253 5.8829 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.04 0.01 0.05 0.00 0.00 0.01 2 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 3 6 -0.02 0.01 0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 4 6 0.03 -0.02 -0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 5 6 0.01 0.00 0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 6 6 0.03 -0.01 -0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 7 1 0.06 -0.02 -0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 8 1 -0.10 0.04 0.13 0.04 -0.01 -0.08 0.06 -0.03 -0.09 9 1 -0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 10 6 0.00 0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 11 6 -0.04 0.04 0.05 0.00 0.02 0.00 0.00 0.00 0.01 12 1 -0.17 0.08 0.27 -0.13 0.06 0.22 0.06 -0.03 -0.11 13 1 -0.05 0.04 0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 14 1 -0.46 0.23 0.45 0.09 -0.10 -0.08 -0.12 0.07 0.12 15 8 0.02 0.00 -0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 16 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 17 16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 18 1 0.36 -0.21 -0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 19 1 -0.03 -0.01 0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 19 20 21 A A A Frequencies -- 812.6006 821.9229 854.0014 Red. masses -- 1.2638 5.8128 2.9233 Frc consts -- 0.4917 2.3136 1.2562 IR Inten -- 41.5303 3.1827 32.5665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 0.03 0.03 0.01 2 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 0.05 0.16 0.00 3 6 0.03 -0.01 -0.05 0.10 0.05 0.06 -0.06 0.10 -0.07 4 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 -0.01 -0.14 0.01 5 6 -0.04 0.02 0.05 0.02 0.23 -0.06 0.10 -0.08 0.08 6 6 -0.03 0.01 0.05 0.28 -0.04 0.20 0.06 -0.01 0.03 7 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 8 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 0.10 -0.05 0.08 9 1 0.13 -0.05 -0.20 0.01 0.23 0.01 0.17 0.18 0.00 10 6 0.00 0.00 0.03 0.14 0.00 0.09 -0.10 0.07 -0.07 11 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 -0.07 -0.13 0.01 12 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 0.15 -0.03 0.18 13 1 0.33 -0.13 -0.48 0.26 0.07 0.19 0.06 0.13 0.06 14 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 -0.12 0.15 0.03 15 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.12 -0.02 16 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 17 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 18 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.52 -0.14 0.02 19 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 22 23 24 A A A Frequencies -- 894.1038 898.2737 948.7388 Red. masses -- 2.8570 1.9844 1.5131 Frc consts -- 1.3457 0.9434 0.8025 IR Inten -- 59.0266 44.4964 4.0314 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 2 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 -0.01 -0.08 -0.02 3 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 0.02 0.02 0.00 4 6 -0.04 0.06 0.05 0.03 0.00 -0.05 0.02 -0.01 0.00 5 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 -0.03 0.04 -0.08 6 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 -0.05 0.02 0.00 7 1 0.03 0.02 0.30 -0.09 -0.01 0.10 -0.28 -0.08 -0.16 8 1 0.03 -0.02 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 9 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 -0.10 -0.04 0.11 10 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.04 0.09 0.02 11 6 0.05 0.06 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 12 1 -0.31 0.12 0.20 0.23 -0.10 -0.41 -0.16 0.09 0.12 13 1 -0.26 0.01 0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.15 14 1 0.01 0.10 0.04 -0.10 0.01 0.11 0.22 0.48 -0.12 15 8 -0.01 0.20 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 16 8 -0.02 -0.13 -0.09 -0.01 -0.08 -0.05 0.00 0.00 0.00 17 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 18 1 -0.08 0.15 0.15 -0.01 0.14 0.15 -0.32 -0.21 -0.22 19 1 -0.20 0.02 0.25 0.10 -0.07 0.04 0.35 -0.27 0.13 25 26 27 A A A Frequencies -- 958.9853 962.0437 985.2737 Red. masses -- 1.5531 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9117 2.9391 2.9914 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.04 0.04 0.05 0.08 -0.03 -0.13 2 6 0.05 0.09 -0.06 0.03 -0.05 -0.06 -0.06 0.01 0.09 3 6 -0.03 -0.01 0.04 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 0.02 0.00 0.00 -0.04 0.02 0.03 -0.01 0.01 0.02 5 6 0.00 0.03 -0.08 0.10 -0.07 -0.06 0.05 -0.02 -0.06 6 6 -0.02 -0.01 0.06 -0.03 0.02 0.05 -0.07 0.03 0.11 7 1 0.39 0.10 0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 8 1 0.13 -0.11 0.03 0.17 -0.03 -0.33 -0.36 0.16 0.51 9 1 -0.06 0.16 0.21 -0.22 0.03 0.27 0.21 -0.10 -0.34 10 6 -0.03 -0.12 -0.02 0.00 0.02 0.01 0.01 0.01 0.00 11 6 0.03 -0.03 0.05 -0.04 0.03 -0.07 -0.01 0.00 -0.01 12 1 -0.23 0.09 0.17 -0.25 0.10 0.49 -0.16 0.07 0.25 13 1 0.14 -0.19 -0.22 0.19 0.03 -0.25 0.27 -0.09 -0.41 14 1 0.14 0.24 -0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 15 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 16 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.19 -0.11 -0.11 0.22 0.16 0.17 0.03 0.01 0.01 19 1 -0.37 0.34 -0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 28 29 30 A A A Frequencies -- 1037.4740 1054.7778 1106.1946 Red. masses -- 1.3556 1.2913 1.7957 Frc consts -- 0.8597 0.8464 1.2947 IR Inten -- 112.2412 6.1915 5.1990 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.16 -0.02 2 6 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.03 0.05 -0.03 3 6 -0.03 0.01 0.04 0.00 0.00 0.01 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.02 -0.01 -0.04 -0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.06 0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.10 -0.11 0.09 7 1 -0.39 0.06 0.52 -0.08 0.00 0.05 -0.05 -0.02 -0.04 8 1 0.00 0.01 -0.04 0.00 0.00 0.00 -0.07 0.27 -0.12 9 1 -0.07 0.00 0.07 0.00 0.00 -0.01 -0.50 -0.15 -0.30 10 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 0.02 0.00 11 6 0.00 0.02 0.00 -0.09 0.03 0.08 0.01 -0.01 0.01 12 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 -0.46 -0.25 -0.25 13 1 -0.01 -0.01 0.01 0.01 0.04 0.01 0.03 -0.32 0.11 14 1 -0.02 0.01 0.03 0.50 -0.29 -0.47 0.02 0.05 0.00 15 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 16 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 17 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 18 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 -0.05 -0.02 -0.02 19 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 0.05 -0.03 0.00 31 32 33 A A A Frequencies -- 1167.2148 1185.7898 1194.5106 Red. masses -- 1.3587 13.5060 1.0618 Frc consts -- 1.0907 11.1890 0.8927 IR Inten -- 6.2920 185.3143 2.8688 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.06 0.02 -0.01 0.01 0.00 0.02 0.00 0.01 3 6 0.02 0.08 0.00 -0.01 -0.01 -0.01 -0.01 -0.04 0.00 4 6 -0.05 0.05 -0.06 0.00 -0.05 0.00 -0.02 0.03 -0.02 5 6 0.01 -0.07 0.03 0.00 0.03 -0.01 0.01 0.01 0.00 6 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 0.18 0.03 0.09 0.01 -0.03 -0.13 -0.02 -0.01 -0.01 8 1 -0.31 0.38 -0.31 0.05 -0.08 0.05 0.34 -0.41 0.34 9 1 0.28 0.06 0.16 -0.05 -0.02 -0.07 -0.24 -0.12 -0.12 10 6 0.01 -0.05 0.01 0.00 0.01 0.03 0.00 0.01 0.00 11 6 0.00 -0.04 0.02 -0.04 0.07 0.04 0.01 0.00 0.01 12 1 -0.27 -0.17 -0.14 0.22 0.11 0.12 -0.25 -0.09 -0.15 13 1 0.13 0.54 -0.06 -0.07 -0.31 0.04 0.14 0.62 -0.08 14 1 0.02 0.05 -0.02 0.21 -0.15 -0.18 0.01 0.04 0.00 15 8 0.00 0.01 0.00 -0.06 0.34 -0.05 0.00 0.00 0.00 16 8 0.00 0.02 0.01 0.10 0.45 0.35 0.00 0.01 0.01 17 16 0.00 -0.01 -0.01 -0.01 -0.40 -0.16 0.00 -0.01 0.00 18 1 -0.16 -0.09 -0.07 0.16 -0.01 -0.11 -0.03 -0.01 -0.01 19 1 -0.05 0.04 -0.02 -0.01 -0.01 0.04 0.03 -0.03 0.02 34 35 36 A A A Frequencies -- 1272.7773 1307.3401 1322.7638 Red. masses -- 1.3231 1.1620 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4722 20.4074 25.6430 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 -0.01 0.04 -0.01 0.01 0.02 0.00 2 6 -0.01 0.03 -0.01 -0.03 -0.03 -0.01 0.01 0.04 0.00 3 6 -0.04 -0.10 0.00 -0.04 0.02 -0.03 -0.03 -0.06 -0.01 4 6 0.06 -0.05 0.06 -0.03 0.04 -0.03 -0.04 -0.03 -0.02 5 6 0.00 0.03 -0.01 0.04 -0.02 0.03 -0.03 -0.01 -0.02 6 6 -0.01 0.02 -0.01 0.01 0.01 0.01 0.01 -0.05 0.02 7 1 -0.07 0.00 -0.02 0.52 0.24 0.34 0.14 0.08 0.10 8 1 0.05 -0.04 0.04 0.14 -0.15 0.13 -0.05 0.10 -0.06 9 1 0.57 0.27 0.30 0.07 0.03 0.04 0.08 0.06 0.04 10 6 -0.01 0.03 -0.01 -0.02 0.00 -0.01 -0.02 0.01 -0.01 11 6 -0.01 0.03 -0.02 0.00 0.00 0.01 -0.02 -0.02 0.00 12 1 -0.54 -0.19 -0.31 0.08 0.00 0.05 0.20 0.07 0.11 13 1 -0.03 -0.08 0.00 -0.03 -0.19 0.03 0.07 0.20 -0.01 14 1 -0.01 -0.08 0.01 -0.03 -0.14 0.03 0.12 0.58 -0.16 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.05 0.03 -0.18 -0.08 -0.12 0.47 0.22 0.32 19 1 0.09 -0.11 0.05 0.30 -0.44 0.26 0.13 -0.20 0.10 37 38 39 A A A Frequencies -- 1359.2562 1382.5835 1446.7157 Red. masses -- 1.8923 1.9371 6.5340 Frc consts -- 2.0599 2.1817 8.0574 IR Inten -- 5.7112 10.9694 22.7879 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.04 -0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 -0.08 -0.10 -0.02 -0.05 -0.02 -0.03 -0.16 -0.18 -0.06 3 6 0.04 0.09 0.01 -0.04 -0.09 0.01 0.11 0.36 -0.02 4 6 -0.08 0.04 -0.07 -0.06 0.06 -0.05 0.23 -0.24 0.22 5 6 0.09 -0.04 0.07 -0.05 -0.03 -0.03 -0.20 0.03 -0.15 6 6 0.03 0.07 0.00 0.04 -0.13 0.06 0.06 -0.16 0.08 7 1 -0.14 -0.11 -0.10 -0.23 -0.15 -0.15 0.23 0.12 0.10 8 1 0.25 -0.31 0.25 0.13 -0.06 0.10 0.26 -0.20 0.23 9 1 0.20 0.04 0.12 0.42 0.20 0.22 0.05 -0.02 0.04 10 6 0.06 -0.03 0.04 0.07 0.00 0.05 -0.05 -0.03 -0.03 11 6 -0.04 -0.07 0.00 0.06 0.06 0.02 -0.05 0.00 -0.03 12 1 -0.13 -0.11 -0.05 0.46 0.17 0.25 0.01 0.05 0.00 13 1 -0.08 -0.42 0.06 0.09 0.17 0.01 0.15 0.39 -0.01 14 1 0.06 0.42 -0.13 0.00 -0.18 0.07 -0.02 -0.11 0.01 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.24 0.08 0.20 -0.26 -0.08 -0.18 0.22 0.05 0.11 19 1 -0.15 0.24 -0.11 -0.04 0.16 -0.09 -0.06 0.04 -0.02 40 41 42 A A A Frequencies -- 1575.2839 1650.1557 1661.8755 Red. masses -- 8.4154 9.6651 9.8385 Frc consts -- 12.3039 15.5062 16.0094 IR Inten -- 116.1663 76.1188 9.7549 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.06 -0.13 0.04 -0.10 -0.31 0.18 -0.25 2 6 -0.16 -0.01 -0.10 0.06 -0.05 0.06 0.31 -0.07 0.22 3 6 0.34 -0.20 0.24 0.43 -0.04 0.24 0.08 -0.02 0.04 4 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 0.15 0.17 0.03 5 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 0.24 0.29 0.08 6 6 0.07 0.08 0.02 0.04 0.02 0.02 -0.21 -0.40 -0.03 7 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 0.04 0.00 8 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 -0.18 -0.03 -0.11 9 1 0.21 0.13 0.09 0.11 -0.01 0.06 0.05 -0.15 0.07 10 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 -0.08 0.01 -0.05 11 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 -0.14 -0.16 -0.04 12 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 0.03 0.19 -0.05 13 1 0.07 0.08 0.01 0.00 -0.11 0.04 -0.17 -0.10 -0.09 14 1 -0.21 0.06 0.01 0.18 -0.04 0.10 -0.11 0.02 -0.07 15 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 0.01 -0.08 0.06 19 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 -0.05 -0.04 -0.02 43 44 45 A A A Frequencies -- 1735.5583 2708.0724 2717.1073 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0524 4.7361 4.7626 IR Inten -- 37.1523 39.7857 50.7802 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.01 -0.24 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 0.03 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.00 -0.01 0.00 -0.16 0.53 -0.20 8 1 -0.02 0.26 -0.08 0.00 0.00 0.00 0.01 0.02 0.00 9 1 0.04 0.18 -0.03 0.00 0.01 0.00 0.01 -0.06 0.02 10 6 -0.02 0.01 -0.02 0.00 0.00 0.00 -0.02 -0.08 -0.02 11 6 0.01 0.02 0.00 -0.05 0.04 -0.07 0.00 0.00 0.00 12 1 -0.10 0.13 -0.10 -0.01 0.05 -0.02 0.00 -0.01 0.00 13 1 -0.08 0.22 -0.12 0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.01 0.01 -0.02 0.56 0.06 0.56 0.01 0.00 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.02 -0.01 0.01 -0.53 0.29 0.00 0.00 0.00 19 1 -0.01 0.01 0.01 0.00 -0.01 0.00 0.44 0.52 0.42 46 47 48 A A A Frequencies -- 2744.2741 2747.3621 2756.1442 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8691 53.2115 80.6460 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 2 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 7 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 8 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 9 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 13 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 14 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 19 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 49 50 51 A A A Frequencies -- 2761.7831 2765.5203 2775.9143 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7551 4.8365 4.7822 IR Inten -- 212.3050 203.0309 125.4732 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 2 6 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 6 6 0.02 0.00 0.01 -0.05 0.00 -0.03 -0.01 0.00 -0.01 7 1 0.02 -0.08 0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 8 1 -0.14 -0.16 -0.05 0.21 0.23 0.07 0.08 0.09 0.03 9 1 0.04 -0.17 0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 10 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.04 11 6 0.03 0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 12 1 -0.01 0.07 -0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 13 1 -0.23 0.03 -0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 14 1 -0.38 -0.01 -0.40 -0.15 0.00 -0.15 -0.09 0.00 -0.10 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 -0.61 0.36 0.02 -0.24 0.14 0.01 -0.15 0.09 19 1 0.03 0.04 0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.813002226.077082619.99419 X 0.99948 0.01443 0.02897 Y -0.01346 0.99936 -0.03327 Z -0.02943 0.03286 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65753 0.81073 0.68883 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.1 (Joules/Mol) 82.82960 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.31 121.03 165.62 254.32 322.33 (Kelvin) 349.17 424.68 438.40 501.81 604.73 625.47 644.64 705.13 802.87 1011.24 1023.10 1075.94 1169.15 1182.56 1228.72 1286.41 1292.41 1365.02 1379.76 1384.16 1417.59 1492.69 1517.59 1591.57 1679.36 1706.08 1718.63 1831.24 1880.97 1903.16 1955.66 1989.23 2081.50 2266.48 2374.20 2391.07 2497.08 3896.31 3909.31 3948.39 3952.84 3965.47 3973.58 3978.96 3993.92 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142192 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095967 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137728 Sum of electronic and thermal Free Energies= 0.090559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.188 99.275 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.780 Vibration 1 0.597 1.972 4.347 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.181 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.721659D-44 -44.141668 -101.639947 Total V=0 0.373921D+17 16.572780 38.160236 Vib (Bot) 0.934490D-58 -58.029426 -133.617690 Vib (Bot) 1 0.325260D+01 0.512230 1.179453 Vib (Bot) 2 0.244668D+01 0.388577 0.894733 Vib (Bot) 3 0.177722D+01 0.249741 0.575049 Vib (Bot) 4 0.113755D+01 0.055970 0.128877 Vib (Bot) 5 0.881434D+00 -0.054810 -0.126205 Vib (Bot) 6 0.806981D+00 -0.093137 -0.214455 Vib (Bot) 7 0.646039D+00 -0.189741 -0.436895 Vib (Bot) 8 0.622479D+00 -0.205875 -0.474045 Vib (Bot) 9 0.529412D+00 -0.276206 -0.635988 Vib (Bot) 10 0.417665D+00 -0.379172 -0.873076 Vib (Bot) 11 0.399320D+00 -0.398679 -0.917993 Vib (Bot) 12 0.383352D+00 -0.416402 -0.958801 Vib (Bot) 13 0.338291D+00 -0.470709 -1.083848 Vib (Bot) 14 0.279058D+00 -0.554306 -1.276336 Vib (V=0) 0.484197D+03 2.685022 6.182492 Vib (V=0) 1 0.379080D+01 0.578731 1.332577 Vib (V=0) 2 0.299725D+01 0.476723 1.097695 Vib (V=0) 3 0.234621D+01 0.370368 0.852803 Vib (V=0) 4 0.174259D+01 0.241194 0.555370 Vib (V=0) 5 0.151337D+01 0.179946 0.414342 Vib (V=0) 6 0.144933D+01 0.161166 0.371098 Vib (V=0) 7 0.131693D+01 0.119561 0.275300 Vib (V=0) 8 0.129842D+01 0.113416 0.261151 Vib (V=0) 9 0.122820D+01 0.089270 0.205551 Vib (V=0) 10 0.115149D+01 0.061262 0.141060 Vib (V=0) 11 0.113989D+01 0.056862 0.130930 Vib (V=0) 12 0.113005D+01 0.053096 0.122259 Vib (V=0) 13 0.110369D+01 0.042847 0.098659 Vib (V=0) 14 0.107260D+01 0.030439 0.070088 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902076D+06 5.955243 13.712455 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000177 0.000000160 -0.000000095 2 6 -0.000000645 0.000000785 0.000000037 3 6 0.000006824 -0.000000451 -0.000002637 4 6 -0.000006233 -0.000000231 0.000003053 5 6 0.000000642 -0.000000073 -0.000000040 6 6 -0.000000413 0.000000093 -0.000000149 7 1 0.000004559 -0.000002690 -0.000007013 8 1 -0.000000068 -0.000000015 0.000000109 9 1 -0.000000211 -0.000000156 0.000000477 10 6 -0.000005569 -0.000001009 0.000001703 11 6 0.000010743 0.000001652 -0.000005122 12 1 -0.000000066 0.000000005 -0.000000034 13 1 0.000000075 -0.000000014 -0.000000044 14 1 -0.000002051 0.000000749 -0.000000752 15 8 -0.000004259 0.000000695 0.000004795 16 8 0.000000431 -0.000001373 0.000003264 17 16 -0.000004269 0.000002187 0.000004955 18 1 -0.000001453 -0.000001661 0.000000587 19 1 0.000001787 0.000001347 -0.000003094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010743 RMS 0.000002925 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010268 RMS 0.000001730 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 --- -0.02330 0.00302 0.00603 0.00838 0.01068 Eigenvalues --- 0.01306 0.01409 0.01567 0.01893 0.02007 Eigenvalues --- 0.02047 0.02275 0.02318 0.02726 0.02926 Eigenvalues --- 0.03033 0.03086 0.04084 0.04553 0.05108 Eigenvalues --- 0.05436 0.05721 0.06583 0.08494 0.10332 Eigenvalues --- 0.10932 0.10986 0.11104 0.11193 0.13821 Eigenvalues --- 0.14791 0.14999 0.16423 0.23648 0.26026 Eigenvalues --- 0.26167 0.26245 0.27147 0.27331 0.27780 Eigenvalues --- 0.28033 0.32125 0.36527 0.39519 0.41758 Eigenvalues --- 0.44321 0.51168 0.60585 0.63251 0.64200 Eigenvalues --- 0.70897 Eigenvectors required to have negative eigenvalues: R17 R14 D27 D30 D22 1 -0.68409 -0.46305 -0.27730 -0.24325 0.19429 R19 D19 A24 R20 R9 1 -0.15234 0.14781 0.10208 0.09709 0.07750 Angle between quadratic step and forces= 69.94 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010602 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 0.00000 0.00000 0.00001 0.00001 2.55873 R2 2.73754 0.00000 0.00000 -0.00001 -0.00001 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76012 0.00000 0.00000 -0.00001 -0.00001 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75965 0.00000 0.00000 -0.00002 -0.00002 2.75963 R7 2.59699 0.00000 0.00000 0.00002 0.00002 2.59701 R8 2.75836 0.00000 0.00000 -0.00001 -0.00001 2.75835 R9 2.58596 0.00000 0.00000 0.00002 0.00002 2.58598 R10 2.55789 0.00000 0.00000 0.00001 0.00001 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04601 0.00000 0.00000 0.00001 0.00001 2.04601 R14 4.39531 0.00001 0.00000 0.00005 0.00005 4.39536 R15 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R16 2.04947 0.00000 0.00000 0.00001 0.00001 2.04948 R17 3.97437 0.00000 0.00000 -0.00024 -0.00024 3.97413 R18 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R19 4.08149 0.00000 0.00000 0.00004 0.00004 4.08153 R20 2.74352 0.00000 0.00000 0.00004 0.00004 2.74355 R21 2.69449 0.00000 0.00000 0.00001 0.00001 2.69451 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00001 0.00001 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10224 0.00000 0.00000 0.00001 0.00001 2.10224 A9 2.12209 0.00000 0.00000 -0.00002 -0.00002 2.12208 A10 2.06086 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A12 2.10318 0.00000 0.00000 0.00000 0.00000 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04140 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05756 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11789 0.00000 0.00000 -0.00003 -0.00003 2.11786 A20 1.66523 0.00000 0.00000 -0.00004 -0.00004 1.66519 A21 2.14320 0.00000 0.00000 -0.00002 -0.00002 2.14319 A22 1.81865 0.00001 0.00000 0.00020 0.00020 1.81885 A23 1.96302 0.00000 0.00000 -0.00002 -0.00002 1.96300 A24 1.55016 0.00000 0.00000 0.00002 0.00002 1.55018 A25 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A26 1.70427 0.00000 0.00000 0.00001 0.00001 1.70428 A27 2.13293 0.00000 0.00000 0.00000 0.00000 2.13293 A28 1.97859 0.00000 0.00000 0.00000 0.00000 1.97860 A29 1.74830 0.00000 0.00000 -0.00011 -0.00011 1.74819 A30 2.11818 0.00000 0.00000 -0.00001 -0.00001 2.11817 A31 1.98695 0.00000 0.00000 0.00002 0.00002 1.98698 A32 1.67786 0.00000 0.00000 -0.00001 -0.00001 1.67785 A33 1.83790 0.00000 0.00000 0.00004 0.00004 1.83794 A34 2.27722 0.00000 0.00000 -0.00007 -0.00007 2.27715 D1 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D2 -3.12842 0.00000 0.00000 0.00002 0.00002 -3.12840 D3 -3.13226 0.00000 0.00000 -0.00001 -0.00001 -3.13227 D4 0.00778 0.00000 0.00000 0.00001 0.00001 0.00780 D5 -0.00154 0.00000 0.00000 -0.00001 -0.00001 -0.00155 D6 3.13268 0.00000 0.00000 -0.00001 -0.00001 3.13267 D7 -3.13795 0.00000 0.00000 0.00000 0.00000 -3.13795 D8 -0.00373 0.00000 0.00000 0.00000 0.00000 -0.00373 D9 -0.00308 0.00000 0.00000 0.00002 0.00002 -0.00306 D10 -3.02152 0.00000 0.00000 0.00007 0.00007 -3.02145 D11 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D12 0.12155 0.00000 0.00000 0.00005 0.00005 0.12161 D13 -0.02038 0.00000 0.00000 -0.00004 -0.00004 -0.02041 D14 -3.03837 0.00000 0.00000 -0.00008 -0.00008 -3.03844 D15 2.99658 0.00000 0.00000 -0.00009 -0.00009 2.99649 D16 -0.02141 0.00000 0.00000 -0.00012 -0.00012 -0.02154 D17 -0.04700 0.00000 0.00000 -0.00016 -0.00016 -0.04716 D18 1.87734 0.00000 0.00000 0.00004 0.00004 1.87739 D19 -2.79867 0.00000 0.00000 0.00004 0.00004 -2.79862 D20 -3.06041 0.00000 0.00000 -0.00011 -0.00011 -3.06052 D21 -1.13607 0.00000 0.00000 0.00009 0.00009 -1.13598 D22 0.47110 0.00000 0.00000 0.00009 0.00009 0.47120 D23 0.03409 0.00000 0.00000 0.00004 0.00004 0.03413 D24 -3.11821 0.00000 0.00000 0.00003 0.00003 -3.11818 D25 3.05277 0.00000 0.00000 0.00007 0.00007 3.05284 D26 -0.09953 0.00000 0.00000 0.00007 0.00007 -0.09946 D27 -0.37585 0.00000 0.00000 -0.00005 -0.00005 -0.37590 D28 1.03551 0.00000 0.00000 0.00010 0.00010 1.03562 D29 2.90591 0.00000 0.00000 -0.00003 -0.00003 2.90588 D30 2.89233 0.00000 0.00000 -0.00009 -0.00009 2.89224 D31 -1.97949 0.00000 0.00000 0.00006 0.00006 -1.97943 D32 -0.10910 0.00000 0.00000 -0.00007 -0.00007 -0.10917 D33 -0.02334 0.00000 0.00000 -0.00001 -0.00001 -0.02336 D34 3.12593 0.00000 0.00000 -0.00001 -0.00001 3.12592 D35 3.12942 0.00000 0.00000 -0.00001 -0.00001 3.12942 D36 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D37 1.11028 0.00000 0.00000 0.00008 0.00008 1.11036 D38 -1.24472 0.00000 0.00000 0.00014 0.00014 -1.24458 D39 -3.00412 0.00000 0.00000 0.00009 0.00009 -3.00404 D40 0.92406 0.00000 0.00000 0.00015 0.00015 0.92421 D41 -1.03362 0.00000 0.00000 0.00009 0.00009 -1.03352 D42 2.89457 0.00000 0.00000 0.00016 0.00016 2.89472 D43 -0.69736 0.00000 0.00000 0.00008 0.00008 -0.69728 D44 -2.87521 0.00000 0.00000 0.00011 0.00011 -2.87509 D45 -0.24550 0.00000 0.00000 -0.00011 -0.00011 -0.24561 D46 1.78165 0.00000 0.00000 -0.00010 -0.00010 1.78155 D47 0.31744 0.00000 0.00000 -0.00009 -0.00009 0.31735 D48 2.34459 0.00000 0.00000 -0.00008 -0.00008 2.34451 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000461 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-1.948631D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,17) 2.3259 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0837 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0845 -DE/DX = 0.0 ! ! R17 R(11,15) 2.1031 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,15) 2.1598 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4518 -DE/DX = 0.0 ! ! R21 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8151 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5222 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.662 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6005 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.361 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0384 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5735 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4493 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5871 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0787 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0339 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5032 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6832 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9638 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.35 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2222 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8898 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8866 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.3463 -DE/DX = 0.0 ! ! A20 A(3,10,17) 95.4104 -DE/DX = 0.0 ! ! A21 A(3,10,19) 122.7965 -DE/DX = 0.0 ! ! A22 A(7,10,17) 104.2009 -DE/DX = 0.0 ! ! A23 A(7,10,19) 112.4727 -DE/DX = 0.0 ! ! A24 A(17,10,19) 88.8175 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.9971 -DE/DX = 0.0 ! ! A26 A(4,11,15) 97.6474 -DE/DX = 0.0 ! ! A27 A(4,11,18) 122.2079 -DE/DX = 0.0 ! ! A28 A(14,11,18) 113.365 -DE/DX = 0.0 ! ! A29 A(15,11,18) 100.1703 -DE/DX = 0.0 ! ! A30 A(11,15,17) 121.3627 -DE/DX = 0.0 ! ! A31 A(14,15,17) 113.844 -DE/DX = 0.0 ! ! A32 A(10,17,15) 96.1341 -DE/DX = 0.0 ! ! A33 A(10,17,16) 105.304 -DE/DX = 0.0 ! ! A34 A(15,17,16) 130.475 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8433 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.2453 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.4654 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.446 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0883 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4891 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7912 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2139 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1765 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.1204 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9085 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.9646 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1674 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.0856 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.6912 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2269 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -2.6928 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 107.5639 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -160.3518 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -175.3487 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) -65.0921 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 26.9922 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 1.9534 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -178.66 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 174.9107 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -5.7028 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -21.5346 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 59.3304 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 166.4964 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 165.7183 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -113.4167 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -6.2507 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.3374 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.1025 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.3028 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.2572 -DE/DX = 0.0 ! ! D37 D(3,10,17,15) 63.6145 -DE/DX = 0.0 ! ! D38 D(3,10,17,16) -71.3172 -DE/DX = 0.0 ! ! D39 D(7,10,17,15) -172.1236 -DE/DX = 0.0 ! ! D40 D(7,10,17,16) 52.9446 -DE/DX = 0.0 ! ! D41 D(19,10,17,15) -59.2219 -DE/DX = 0.0 ! ! D42 D(19,10,17,16) 165.8464 -DE/DX = 0.0 ! ! D43 D(4,11,15,17) -39.9558 -DE/DX = 0.0 ! ! D44 D(18,11,15,17) -164.7372 -DE/DX = 0.0 ! ! D45 D(11,15,17,10) -14.0661 -DE/DX = 0.0 ! ! D46 D(11,15,17,16) 102.0811 -DE/DX = 0.0 ! ! D47 D(14,15,17,10) 18.1879 -DE/DX = 0.0 ! ! D48 D(14,15,17,16) 134.3352 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-101|Freq|RPM6|ZDO|C8H8O2S1|SL8514|05-Mar-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||e x3 DA endo ts pm6||0,1|C,2.4859290058,-1.23409586,0.1812125443|C,1.380 1885414,-1.4174457485,-0.5784533202|C,0.4693800005,-0.3168451052,-0.88 24892749|C,0.7902699779,0.9975775027,-0.3330072182|C,1.9808578866,1.12 10027835,0.5023842745|C,2.7964569935,0.0667393744,0.7379575884|H,-0.98 31922977,-1.5468889858,-1.875430276|H,3.1694343994,-2.0545848729,0.400 2189904|H,1.1316255417,-2.3945895526,-0.9915351555|C,-0.7165545478,-0. 5542859133,-1.5350158744|C,-0.0732194992,2.0501003763,-0.4715346874|H, 2.1908810871,2.105463822,0.9214757963|H,3.6922937078,0.1583702093,1.34 82265389|H,-0.8413267619,2.1078920914,-1.2350023639|O,-1.7223403412,1. 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 05 16:55:56 2017.