Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3016. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Nov-2016 ****************************************** %chk=H:\3rd Year Labs\TRANSITION TUTORIAL 2\tutorial 3-opt+freqnaphthalene.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=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; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -6.71165 -1.20905 0.00017 C -5.33885 -1.20905 0.00017 C -4.61691 0.01608 0.00017 C -5.33478 1.23994 0.00054 C -6.7562 1.21057 0.0007 C -7.42771 0.01259 0.00041 H -2.23316 -0.12387 -1.39305 H -7.27238 -2.15539 0.00009 H -4.77406 -2.15337 -0.00005 C -2.99751 0.16172 -0.70087 C -4.4141 2.58039 0.70105 H -7.30344 2.16502 0.00078 H -8.52734 -0.01377 0.00051 H -4.289 3.38716 1.39269 O -3.23917 2.46474 0.00039 S -2.52316 1.24284 -0.00007 O -1.33328 1.12044 0.70795 H -5.16943 2.87168 0.00139 H -3.11313 -0.63979 -0.0015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 estimate D2E/DX2 ! ! R2 R(1,6) 1.416 estimate D2E/DX2 ! ! R3 R(1,8) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.422 estimate D2E/DX2 ! ! R5 R(2,9) 1.1003 estimate D2E/DX2 ! ! R6 R(3,4) 1.4189 estimate D2E/DX2 ! ! R7 R(3,10) 1.7706 estimate D2E/DX2 ! ! R8 R(4,5) 1.4217 estimate D2E/DX2 ! ! R9 R(4,11) 1.7706 estimate D2E/DX2 ! ! R10 R(5,6) 1.3733 estimate D2E/DX2 ! ! R11 R(5,12) 1.1002 estimate D2E/DX2 ! ! R12 R(6,13) 1.1 estimate D2E/DX2 ! ! R13 R(7,10) 1.07 estimate D2E/DX2 ! ! R14 R(10,16) 1.3729 estimate D2E/DX2 ! ! R15 R(10,19) 1.07 estimate D2E/DX2 ! ! R16 R(11,14) 1.07 estimate D2E/DX2 ! ! R17 R(11,15) 1.3729 estimate D2E/DX2 ! ! R18 R(11,18) 1.07 estimate D2E/DX2 ! ! R19 R(15,16) 1.4162 estimate D2E/DX2 ! ! R20 R(16,17) 1.39 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.3763 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.6477 estimate D2E/DX2 ! ! A3 A(6,1,8) 118.976 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5099 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.8832 estimate D2E/DX2 ! ! A6 A(3,2,9) 118.6069 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.0959 estimate D2E/DX2 ! ! A8 A(2,3,10) 122.3568 estimate D2E/DX2 ! ! A9 A(4,3,10) 113.072 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.2103 estimate D2E/DX2 ! ! A11 A(3,4,11) 112.956 estimate D2E/DX2 ! ! A12 A(5,4,11) 122.3751 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4559 estimate D2E/DX2 ! ! A14 A(4,5,12) 118.6441 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.8999 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.3516 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.0027 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.6457 estimate D2E/DX2 ! ! A19 A(3,10,7) 152.5615 estimate D2E/DX2 ! ! A20 A(3,10,16) 100.292 estimate D2E/DX2 ! ! A21 A(3,10,19) 65.2141 estimate D2E/DX2 ! ! A22 A(7,10,16) 107.0714 estimate D2E/DX2 ! ! A23 A(7,10,19) 107.4624 estimate D2E/DX2 ! ! A24 A(16,10,19) 107.0714 estimate D2E/DX2 ! ! A25 A(4,11,14) 152.5388 estimate D2E/DX2 ! ! A26 A(4,11,15) 100.33 estimate D2E/DX2 ! ! A27 A(4,11,18) 65.187 estimate D2E/DX2 ! ! A28 A(14,11,15) 107.0591 estimate D2E/DX2 ! ! A29 A(14,11,18) 107.454 estimate D2E/DX2 ! ! A30 A(15,11,18) 107.0591 estimate D2E/DX2 ! ! A31 A(11,15,16) 120.3669 estimate D2E/DX2 ! ! A32 A(10,16,15) 120.3239 estimate D2E/DX2 ! ! A33 A(10,16,17) 119.1052 estimate D2E/DX2 ! ! A34 A(15,16,17) 120.5709 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.011 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9971 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.9952 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.009 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0029 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.9936 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.991 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0003 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0171 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -152.0497 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.9964 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 27.9368 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0096 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 154.5536 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 154.5159 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -50.921 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 28.442 estimate D2E/DX2 ! ! D18 D(2,3,10,16) -155.8188 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -51.6495 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -125.14 estimate D2E/DX2 ! ! D21 D(4,3,10,16) 50.5991 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 154.7684 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.004 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.9878 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -152.0806 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 27.9356 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -125.2888 estimate D2E/DX2 ! ! D28 D(3,4,11,15) 50.5388 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 154.6762 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 28.3586 estimate D2E/DX2 ! ! D31 D(5,4,11,15) -155.8139 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -51.6764 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0104 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.999 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.9938 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.0156 estimate D2E/DX2 ! ! D37 D(3,10,16,15) -55.4413 estimate D2E/DX2 ! ! D38 D(3,10,16,17) 124.5137 estimate D2E/DX2 ! ! D39 D(7,10,16,15) 122.5063 estimate D2E/DX2 ! ! D40 D(7,10,16,17) -57.5387 estimate D2E/DX2 ! ! D41 D(19,10,16,15) -122.4894 estimate D2E/DX2 ! ! D42 D(19,10,16,17) 57.4656 estimate D2E/DX2 ! ! D43 D(4,11,15,16) -55.4773 estimate D2E/DX2 ! ! D44 D(14,11,15,16) 122.5114 estimate D2E/DX2 ! ! D45 D(18,11,15,16) -122.5059 estimate D2E/DX2 ! ! D46 D(11,15,16,10) 72.49 estimate D2E/DX2 ! ! D47 D(11,15,16,17) -107.4643 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.711654 -1.209045 0.000174 2 6 0 -5.338853 -1.209045 0.000174 3 6 0 -4.616915 0.016076 0.000174 4 6 0 -5.334785 1.239942 0.000544 5 6 0 -6.756201 1.210569 0.000698 6 6 0 -7.427706 0.012594 0.000408 7 1 0 -2.233161 -0.123870 -1.393047 8 1 0 -7.272385 -2.155391 0.000094 9 1 0 -4.774064 -2.153367 -0.000054 10 6 0 -2.997514 0.161716 -0.700872 11 6 0 -4.414098 2.580392 0.701045 12 1 0 -7.303442 2.165025 0.000780 13 1 0 -8.527343 -0.013773 0.000510 14 1 0 -4.288999 3.387164 1.392688 15 8 0 -3.239174 2.464736 0.000386 16 16 0 -2.523162 1.242844 -0.000073 17 8 0 -1.333281 1.120436 0.707952 18 1 0 -5.169434 2.871681 0.001389 19 1 0 -3.113134 -0.639791 -0.001503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372801 0.000000 3 C 2.426696 1.422011 0.000000 4 C 2.809503 2.448990 1.418868 0.000000 5 C 2.420024 2.804177 2.450175 1.421719 0.000000 6 C 1.416027 2.419857 2.810793 2.426253 1.373340 7 H 4.814101 3.572673 2.764585 3.663625 4.917432 8 H 1.099995 2.152700 3.430275 3.909294 3.405310 9 H 2.155458 1.100332 2.175127 3.439325 3.904476 10 C 4.020608 2.802200 1.770632 2.667844 3.964848 11 C 4.486627 3.963109 2.666097 1.770642 2.802204 12 H 3.425575 3.904351 3.440263 2.175176 1.100209 13 H 2.173799 3.405164 3.910542 3.429902 2.153127 14 H 5.378986 4.915936 3.662084 2.764470 3.572434 15 O 5.055174 4.231468 2.809645 2.427284 3.733954 16 S 4.853373 3.733614 2.426677 2.811625 4.233162 17 O 5.903755 4.687434 3.535932 4.065310 5.469588 18 H 4.362427 4.084242 2.908567 1.640096 2.297199 19 H 3.643267 2.297363 1.640585 2.910177 4.086046 6 7 8 9 10 6 C 0.000000 7 H 5.379929 0.000000 8 H 2.173542 5.609073 0.000000 9 H 3.425376 3.537722 2.498322 0.000000 10 C 4.487832 1.070000 4.912725 3.001148 0.000000 11 C 4.020735 4.056445 5.575731 4.798916 3.134020 12 H 2.156015 5.734940 4.320528 5.004624 4.800685 13 H 1.099953 6.447546 2.482226 4.320297 5.576894 14 H 4.814317 4.930938 6.446691 5.733455 4.056408 15 O 4.853535 3.107185 6.132892 4.866494 2.419517 16 S 5.056488 1.972912 5.839788 4.074409 1.372941 17 O 6.234577 2.602360 6.819462 4.801880 2.381932 18 H 3.643374 4.420348 5.449207 5.040578 3.543208 19 H 4.363615 1.725376 4.426783 2.247132 1.070000 11 12 13 14 15 11 C 0.000000 12 H 3.001867 0.000000 13 H 4.913168 2.499019 0.000000 14 H 1.070000 3.538064 5.609643 0.000000 15 O 1.372861 4.075304 5.840183 1.972691 0.000000 16 S 2.419968 4.868418 6.134271 3.107422 1.416225 17 O 3.409246 6.101973 7.317201 3.787241 2.437257 18 H 1.070000 2.247966 4.427346 1.725283 1.972691 19 H 3.543397 5.042387 5.450280 4.420723 3.107085 16 17 18 19 16 S 0.000000 17 O 1.390000 0.000000 18 H 3.107390 4.275765 0.000000 19 H 1.972912 2.601846 4.069252 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 2.929171 -1.006058 -0.186148 2 6 0 1.645762 -1.493150 -0.199740 3 6 0 0.538686 -0.615364 -0.038528 4 6 0 0.778091 0.772178 0.136400 5 6 0 2.117304 1.249353 0.146284 6 6 0 3.167667 0.378759 -0.011409 7 1 0 -1.585316 -1.774547 1.298573 8 1 0 3.787206 -1.683027 -0.310566 9 1 0 1.450858 -2.567618 -0.334877 10 6 0 -0.998880 -1.147667 0.659814 11 6 0 -0.583210 1.778634 -0.382327 12 1 0 2.292234 2.326955 0.282785 13 1 0 4.204996 0.744537 -0.004246 14 1 0 -1.012129 2.572249 -0.957744 15 8 0 -1.613088 1.162239 0.284123 16 16 0 -1.851449 -0.222828 0.109573 17 8 0 -2.948706 -0.664879 -0.620303 18 1 0 0.047896 2.223918 0.358164 19 1 0 -0.635757 -1.756205 -0.141886 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4321299 0.7332246 0.5886348 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 344.9344614682 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) = 0.415022707098 A.U. after 30 cycles NFock= 29 Conv=0.62D-08 -V/T= 1.0120 ********************************************************************** 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 -- -1.26918 -1.17514 -1.07589 -1.04611 -0.96602 Alpha occ. eigenvalues -- -0.92215 -0.86868 -0.78084 -0.75388 -0.70192 Alpha occ. eigenvalues -- -0.64892 -0.63968 -0.62330 -0.58037 -0.56549 Alpha occ. eigenvalues -- -0.55542 -0.52119 -0.51606 -0.50208 -0.49247 Alpha occ. eigenvalues -- -0.47243 -0.46333 -0.43571 -0.42619 -0.40612 Alpha occ. eigenvalues -- -0.36606 -0.33724 -0.31290 -0.21590 Alpha virt. eigenvalues -- -0.02878 0.01023 0.02490 0.05520 0.07208 Alpha virt. eigenvalues -- 0.10027 0.12418 0.14285 0.15539 0.16132 Alpha virt. eigenvalues -- 0.18553 0.19217 0.20355 0.20479 0.21293 Alpha virt. eigenvalues -- 0.21708 0.22238 0.22581 0.22891 0.23890 Alpha virt. eigenvalues -- 0.24260 0.24549 0.25438 0.32785 0.33596 Alpha virt. eigenvalues -- 0.34172 0.36519 0.37204 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.146018 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156018 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.205212 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.050510 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.144627 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.189175 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 0.745772 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862671 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871736 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 5.137759 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.392738 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863721 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 0.857607 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.798564 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.554389 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 3.724178 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.836064 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807382 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 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.655859 Mulliken charges: 1 1 C -0.146018 2 C -0.156018 3 C -0.205212 4 C -0.050510 5 C -0.144627 6 C -0.189175 7 H 0.254228 8 H 0.137329 9 H 0.128264 10 C -1.137759 11 C -0.392738 12 H 0.136279 13 H 0.142393 14 H 0.201436 15 O -0.554389 16 S 2.275822 17 O -0.836064 18 H 0.192618 19 H 0.344141 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008689 2 C -0.027754 3 C -0.205212 4 C -0.050510 5 C -0.008348 6 C -0.046782 10 C -0.539390 11 C 0.001317 15 O -0.554389 16 S 2.275822 17 O -0.836064 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5915 Y= -0.2574 Z= 1.4410 Tot= 2.1623 N-N= 3.449344614682D+02 E-N=-6.170475290889D+02 KE=-3.471002723511D+01 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 -0.005215953 -0.008702967 0.000627376 2 6 0.018235054 -0.000592974 -0.011913414 3 6 -0.068383153 0.028896198 0.005438267 4 6 0.030877870 -0.041199864 0.058701387 5 6 0.011977204 0.023580987 0.001483540 6 6 -0.010395931 -0.001512625 -0.004711203 7 1 -0.012847425 -0.030600433 -0.047651609 8 1 0.003067730 0.005323491 0.002056780 9 1 -0.004388351 0.005128091 0.000662755 10 6 -0.042412964 -0.159230413 -0.099364707 11 6 -0.092362196 -0.022985476 -0.033838432 12 1 0.001756806 -0.005494943 0.000803564 13 1 0.006605772 0.000500483 -0.000405943 14 1 -0.004440308 -0.018855748 0.020903336 15 8 -0.005229282 0.112478552 -0.007251498 16 16 0.141017799 0.120405162 0.078832155 17 8 0.037830485 0.001916560 0.035380221 18 1 -0.016064064 0.059464693 -0.018118552 19 1 0.010370905 -0.068518773 0.018365978 ------------------------------------------------------------------- Cartesian Forces: Max 0.159230413 RMS 0.047739948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.271246196 RMS 0.036029742 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00834 0.01135 0.01716 0.01801 0.01998 Eigenvalues --- 0.02009 0.02130 0.02159 0.02167 0.02285 Eigenvalues --- 0.02298 0.02620 0.05207 0.05781 0.06505 Eigenvalues --- 0.07643 0.10962 0.11300 0.14826 0.15277 Eigenvalues --- 0.15722 0.15966 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16037 0.18168 0.21636 0.22000 Eigenvalues --- 0.22607 0.23203 0.25000 0.33645 0.33659 Eigenvalues --- 0.33683 0.33687 0.36048 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.39792 0.41836 0.42654 Eigenvalues --- 0.48368 0.48548 0.49750 1.05545 1.28615 Eigenvalues --- 1.32943 RFO step: Lambda=-1.57658652D-01 EMin= 8.33704204D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.628 Iteration 1 RMS(Cart)= 0.05107209 RMS(Int)= 0.00212644 Iteration 2 RMS(Cart)= 0.00192341 RMS(Int)= 0.00093835 Iteration 3 RMS(Cart)= 0.00000910 RMS(Int)= 0.00093832 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00093832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 0.00093 0.00000 0.00307 0.00317 2.59738 R2 2.67590 -0.00147 0.00000 0.00186 0.00198 2.67788 R3 2.07869 -0.00614 0.00000 -0.00781 -0.00781 2.07088 R4 2.68721 -0.00670 0.00000 -0.00822 -0.00824 2.67898 R5 2.07933 -0.00665 0.00000 -0.00846 -0.00846 2.07087 R6 2.68127 0.00575 0.00000 -0.01454 -0.01522 2.66605 R7 3.34601 0.04827 0.00000 0.09343 0.09391 3.43992 R8 2.68666 -0.00910 0.00000 -0.01231 -0.01240 2.67426 R9 3.34603 -0.01486 0.00000 -0.06387 -0.06418 3.28185 R10 2.59524 0.00247 0.00000 0.00325 0.00326 2.59850 R11 2.07909 -0.00564 0.00000 -0.00717 -0.00717 2.07192 R12 2.07861 -0.00662 0.00000 -0.00841 -0.00841 2.07020 R13 2.02201 0.02982 0.00000 0.03535 0.03535 2.05736 R14 2.59448 0.27125 0.00000 0.11628 0.11649 2.71097 R15 2.02201 0.06221 0.00000 0.07376 0.07376 2.09577 R16 2.02201 -0.00122 0.00000 -0.00145 -0.00145 2.02056 R17 2.59433 0.07132 0.00000 0.07378 0.07332 2.66765 R18 2.02201 0.03938 0.00000 0.04669 0.04669 2.06869 R19 2.67628 0.12622 0.00000 0.06956 0.07011 2.74639 R20 2.62672 0.05024 0.00000 0.02186 0.02186 2.64858 A1 2.10096 -0.00311 0.00000 -0.00317 -0.00314 2.09782 A2 2.10570 0.00163 0.00000 0.00174 0.00172 2.10742 A3 2.07652 0.00148 0.00000 0.00143 0.00142 2.07794 A4 2.10330 0.00361 0.00000 0.00117 0.00106 2.10436 A5 2.10981 -0.00298 0.00000 -0.00292 -0.00288 2.10693 A6 2.07008 -0.00063 0.00000 0.00175 0.00178 2.07186 A7 2.07862 -0.00005 0.00000 -0.00034 -0.00043 2.07818 A8 2.13553 -0.02936 0.00000 -0.02776 -0.02825 2.10728 A9 1.97348 0.02800 0.00000 0.02405 0.02472 1.99820 A10 2.08061 -0.00372 0.00000 0.00670 0.00716 2.08777 A11 1.97145 0.04954 0.00000 0.03810 0.03710 2.00855 A12 2.13585 -0.04353 0.00000 -0.03538 -0.03506 2.10079 A13 2.10235 0.00510 0.00000 -0.00098 -0.00126 2.10110 A14 2.07073 -0.00129 0.00000 0.00298 0.00309 2.07382 A15 2.11010 -0.00381 0.00000 -0.00200 -0.00188 2.10822 A16 2.10053 -0.00183 0.00000 -0.00339 -0.00344 2.09709 A17 2.07699 0.00127 0.00000 0.00240 0.00242 2.07941 A18 2.10566 0.00056 0.00000 0.00099 0.00102 2.10668 A19 2.66270 -0.03018 0.00000 -0.07886 -0.07901 2.58370 A20 1.75043 -0.02650 0.00000 -0.01476 -0.01476 1.73566 A21 1.13820 0.01981 0.00000 0.03776 0.03883 1.17703 A22 1.86875 0.05567 0.00000 0.09081 0.08922 1.95797 A23 1.87557 -0.02778 0.00000 -0.05382 -0.05415 1.82143 A24 1.86875 0.01140 0.00000 0.04333 0.04369 1.91244 A25 2.66230 -0.02168 0.00000 -0.03360 -0.03413 2.62817 A26 1.75109 0.02169 0.00000 0.02350 0.02218 1.77327 A27 1.13773 0.03982 0.00000 0.10430 0.10584 1.24357 A28 1.86853 -0.00080 0.00000 0.00697 0.00666 1.87520 A29 1.87543 -0.03138 0.00000 -0.06305 -0.06083 1.81460 A30 1.86853 0.00197 0.00000 -0.00216 -0.00457 1.86396 A31 2.10080 -0.01540 0.00000 0.01969 0.02086 2.12166 A32 2.10005 -0.03432 0.00000 -0.01090 -0.01145 2.08860 A33 2.07878 0.02948 0.00000 0.02444 0.02413 2.10291 A34 2.10436 0.00482 0.00000 -0.01357 -0.01376 2.09060 D1 -0.00019 0.00196 0.00000 0.00657 0.00637 0.00618 D2 -3.14154 -0.00249 0.00000 -0.00332 -0.00333 3.13831 D3 3.14151 0.00282 0.00000 0.00812 0.00797 -3.13371 D4 0.00016 -0.00163 0.00000 -0.00176 -0.00173 -0.00157 D5 -0.00005 0.00062 0.00000 -0.00040 -0.00053 -0.00058 D6 -3.14148 -0.00147 0.00000 -0.00318 -0.00309 3.13861 D7 3.14144 -0.00022 0.00000 -0.00193 -0.00210 3.13933 D8 0.00001 -0.00232 0.00000 -0.00471 -0.00466 -0.00466 D9 0.00030 -0.00366 0.00000 -0.01168 -0.01123 -0.01093 D10 -2.65377 -0.00806 0.00000 -0.00873 -0.00882 -2.66259 D11 -3.14153 0.00069 0.00000 -0.00201 -0.00173 3.13993 D12 0.48759 -0.00371 0.00000 0.00094 0.00068 0.48827 D13 -0.00017 0.00280 0.00000 0.01063 0.01028 0.01011 D14 2.69747 -0.00314 0.00000 0.02208 0.02233 2.71980 D15 2.69681 -0.00779 0.00000 -0.00528 -0.00565 2.69116 D16 -0.88874 -0.01373 0.00000 0.00617 0.00640 -0.88234 D17 0.49641 0.01141 0.00000 0.04044 0.03826 0.53467 D18 -2.71955 -0.01431 0.00000 -0.03220 -0.03152 -2.75107 D19 -0.90145 0.01107 0.00000 0.02465 0.02447 -0.87698 D20 -2.18411 0.01323 0.00000 0.04838 0.04612 -2.13799 D21 0.88312 -0.01250 0.00000 -0.02425 -0.02366 0.85946 D22 2.70122 0.01289 0.00000 0.03260 0.03233 2.73355 D23 -0.00007 -0.00029 0.00000 -0.00469 -0.00464 -0.00471 D24 -3.14138 0.00397 0.00000 0.00472 0.00461 -3.13677 D25 -2.65431 -0.01942 0.00000 -0.03789 -0.03705 -2.69136 D26 0.48757 -0.01515 0.00000 -0.02848 -0.02780 0.45976 D27 -2.18670 0.01506 0.00000 0.05758 0.05678 -2.12992 D28 0.88207 -0.00656 0.00000 -0.03086 -0.03163 0.85044 D29 2.69961 -0.01088 0.00000 -0.03592 -0.03409 2.66552 D30 0.49495 0.02151 0.00000 0.08247 0.08133 0.57628 D31 -2.71946 -0.00010 0.00000 -0.00597 -0.00707 -2.72654 D32 -0.90192 -0.00443 0.00000 -0.01102 -0.00953 -0.91146 D33 0.00018 -0.00145 0.00000 -0.00052 -0.00033 -0.00014 D34 -3.14158 0.00068 0.00000 0.00230 0.00228 -3.13930 D35 3.14149 -0.00581 0.00000 -0.01014 -0.00976 3.13173 D36 -0.00027 -0.00368 0.00000 -0.00732 -0.00716 -0.00743 D37 -0.96763 0.02353 0.00000 0.05129 0.05218 -0.91546 D38 2.17317 -0.00072 0.00000 0.00170 0.00290 2.17607 D39 2.13814 0.00846 0.00000 0.00990 0.00578 2.14392 D40 -1.00424 -0.01579 0.00000 -0.03969 -0.04350 -1.04774 D41 -2.13784 0.00880 0.00000 0.01258 0.01305 -2.12479 D42 1.00296 -0.01546 0.00000 -0.03701 -0.03623 0.96673 D43 -0.96826 0.01368 0.00000 0.04192 0.04296 -0.92530 D44 2.13823 0.00182 0.00000 -0.00300 -0.00468 2.13355 D45 -2.13813 -0.03375 0.00000 -0.07329 -0.07337 -2.21150 D46 1.26519 -0.03656 0.00000 -0.06867 -0.06913 1.19606 D47 -1.87561 -0.01196 0.00000 -0.01837 -0.02022 -1.89583 Item Value Threshold Converged? Maximum Force 0.271246 0.000450 NO RMS Force 0.036030 0.000300 NO Maximum Displacement 0.201252 0.001800 NO RMS Displacement 0.050702 0.001200 NO Predicted change in Energy=-7.809701D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.718618 -1.204080 -0.005800 2 6 0 -5.344143 -1.205252 -0.007514 3 6 0 -4.622055 0.014534 0.013780 4 6 0 -5.333973 1.232512 0.023327 5 6 0 -6.749029 1.215581 0.023983 6 6 0 -7.430294 0.021225 0.009794 7 1 0 -2.248350 -0.230368 -1.458307 8 1 0 -7.279680 -2.145380 -0.014802 9 1 0 -4.785178 -2.147789 -0.016436 10 6 0 -2.954152 0.121088 -0.707571 11 6 0 -4.471838 2.583949 0.691452 12 1 0 -7.289042 2.169783 0.026825 13 1 0 -8.525629 0.002028 0.008069 14 1 0 -4.390077 3.375718 1.405366 15 8 0 -3.235670 2.494215 0.015717 16 16 0 -2.461693 1.264165 0.005792 17 8 0 -1.271285 1.184727 0.741329 18 1 0 -5.202464 2.956391 -0.033705 19 1 0 -3.062132 -0.734157 -0.009826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374476 0.000000 3 C 2.425073 1.417653 0.000000 4 C 2.802690 2.437980 1.410812 0.000000 5 C 2.420036 2.799130 2.442670 1.415157 0.000000 6 C 1.417074 2.420035 2.808250 2.421149 1.375068 7 H 4.800123 3.555156 2.803835 3.722409 4.954197 8 H 1.095864 2.151790 3.424765 3.898383 3.402816 9 H 2.151485 1.095855 2.168677 3.424791 3.894946 10 C 4.052129 2.821579 1.820330 2.726357 4.016737 11 C 4.459074 3.950634 2.661522 1.736678 2.739259 12 H 3.421901 3.895468 3.429007 2.168129 1.096414 13 H 2.172598 3.402885 3.903598 3.420671 2.151575 14 H 5.328043 4.887919 3.645255 2.719247 3.484115 15 O 5.080234 4.258199 2.840931 2.448434 3.738806 16 S 4.920749 3.795618 2.495758 2.872508 4.287649 17 O 5.994833 4.781311 3.623029 4.125923 5.524601 18 H 4.428207 4.164136 2.998942 1.729828 2.329293 19 H 3.686561 2.330130 1.730449 3.005020 4.170831 6 7 8 9 10 6 C 0.000000 7 H 5.391768 0.000000 8 H 2.171973 5.573622 0.000000 9 H 3.420811 3.491560 2.494504 0.000000 10 C 4.534361 1.088707 4.932241 2.996352 0.000000 11 C 3.972993 4.181595 5.545208 4.794646 3.213459 12 H 2.153264 5.777102 4.315374 4.991256 4.850542 13 H 1.095505 6.450465 2.482796 4.314312 5.618511 14 H 4.737422 5.078531 6.391339 5.717233 4.137511 15 O 4.869352 3.251292 6.154738 4.893895 2.496824 16 S 5.121710 2.103029 5.902408 4.128015 1.434583 17 O 6.310489 2.792051 6.911017 4.901766 2.462251 18 H 3.685148 4.572932 5.508471 5.121237 3.680753 19 H 4.433038 1.736128 4.447391 2.228740 1.109032 11 12 13 14 15 11 C 0.000000 12 H 2.924021 0.000000 13 H 4.854539 2.495729 0.000000 14 H 1.069232 3.429088 5.516975 0.000000 15 O 1.411659 4.066350 5.847626 2.010181 0.000000 16 S 2.500528 4.911606 6.193893 3.183729 1.453327 17 O 3.493400 6.139564 7.386606 3.868882 2.469834 18 H 1.094705 2.230744 4.446732 1.704914 2.020973 19 H 3.672722 5.128448 5.512902 4.545028 3.233134 16 17 18 19 16 S 0.000000 17 O 1.401570 0.000000 18 H 3.221337 4.381054 0.000000 19 H 2.086639 2.730107 4.266349 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 2.947410 -1.013526 -0.185535 2 6 0 1.661186 -1.497865 -0.200642 3 6 0 0.558248 -0.619635 -0.052380 4 6 0 0.798844 0.759200 0.124589 5 6 0 2.129424 1.240895 0.138590 6 6 0 3.184979 0.372857 -0.013481 7 1 0 -1.519292 -1.887857 1.339356 8 1 0 3.801830 -1.688856 -0.307251 9 1 0 1.467530 -2.567924 -0.336170 10 6 0 -1.011441 -1.208768 0.656563 11 6 0 -0.507126 1.801193 -0.349480 12 1 0 2.301507 2.314234 0.281607 13 1 0 4.217142 0.739764 -0.001323 14 1 0 -0.888882 2.605869 -0.941101 15 8 0 -1.605910 1.188530 0.290909 16 16 0 -1.900370 -0.223339 0.111801 17 8 0 -3.016504 -0.611568 -0.641803 18 1 0 0.075817 2.300501 0.431064 19 1 0 -0.639573 -1.864100 -0.157197 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3858829 0.7167212 0.5756470 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 342.3434156274 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\tutorial 3-opt+freqnaphthalene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.005186 -0.000029 0.003447 Ang= -0.71 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) = 0.325867746155 A.U. after 26 cycles NFock= 25 Conv=0.78D-08 -V/T= 1.0094 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 -0.012544681 -0.000263677 0.003227070 2 6 0.024412255 0.002351660 -0.008413681 3 6 -0.030328175 0.018555345 -0.040823034 4 6 0.042057293 -0.013038923 0.079333015 5 6 0.010932626 0.018855588 0.000536483 6 6 -0.005789583 -0.010470433 -0.005250264 7 1 -0.024773023 -0.013095754 -0.030581785 8 1 0.002025236 0.003022322 0.001350498 9 1 -0.002749623 0.002196331 -0.000533557 10 6 -0.092559714 -0.171914452 -0.030821521 11 6 -0.077018809 -0.026297728 -0.079103700 12 1 0.000880550 -0.003036726 0.001288010 13 1 0.003424743 0.000195761 -0.000238681 14 1 -0.003602531 -0.023939315 0.023179803 15 8 -0.041178109 0.073159787 0.018260231 16 16 0.160487554 0.146050360 0.034473297 17 8 0.027648389 -0.014600543 0.038108728 18 1 -0.002926853 0.051746512 -0.010983891 19 1 0.021602455 -0.039476114 0.006992979 ------------------------------------------------------------------- Cartesian Forces: Max 0.171914452 RMS 0.047841960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.232319315 RMS 0.030234013 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.92D-02 DEPred=-7.81D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.61D-01 DXNew= 5.0454D-01 1.0843D+00 Trust test= 1.14D+00 RLast= 3.61D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09794780 RMS(Int)= 0.00920662 Iteration 2 RMS(Cart)= 0.00745222 RMS(Int)= 0.00552179 Iteration 3 RMS(Cart)= 0.00013345 RMS(Int)= 0.00552083 Iteration 4 RMS(Cart)= 0.00000236 RMS(Int)= 0.00552083 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00552083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59738 0.00619 0.00633 0.00000 0.00685 2.60424 R2 2.67788 -0.00707 0.00396 0.00000 0.00469 2.68258 R3 2.07088 -0.00364 -0.01561 0.00000 -0.01561 2.05527 R4 2.67898 -0.00925 -0.01647 0.00000 -0.01666 2.66232 R5 2.07087 -0.00329 -0.01692 0.00000 -0.01692 2.05394 R6 2.66605 0.00430 -0.03045 0.00000 -0.03431 2.63174 R7 3.43992 -0.00503 0.18783 0.00000 0.19005 3.62998 R8 2.67426 -0.00525 -0.02480 0.00000 -0.02533 2.64893 R9 3.28185 -0.03430 -0.12837 0.00000 -0.12961 3.15224 R10 2.59850 0.00738 0.00653 0.00000 0.00674 2.60524 R11 2.07192 -0.00307 -0.01434 0.00000 -0.01434 2.05758 R12 2.07020 -0.00343 -0.01681 0.00000 -0.01681 2.05339 R13 2.05736 0.00926 0.07070 0.00000 0.07070 2.12806 R14 2.71097 0.23232 0.23297 0.00000 0.23364 2.94460 R15 2.09577 0.03274 0.14752 0.00000 0.14752 2.24328 R16 2.02056 -0.00253 -0.00290 0.00000 -0.00290 2.01765 R17 2.66765 0.03279 0.14664 0.00000 0.14444 2.81209 R18 2.06869 0.02683 0.09337 0.00000 0.09337 2.16207 R19 2.74639 0.09917 0.14023 0.00000 0.14309 2.88948 R20 2.64858 0.04431 0.04373 0.00000 0.04373 2.69231 A1 2.09782 -0.00262 -0.00628 0.00000 -0.00617 2.09166 A2 2.10742 0.00112 0.00345 0.00000 0.00339 2.11081 A3 2.07794 0.00150 0.00283 0.00000 0.00277 2.08071 A4 2.10436 0.00150 0.00212 0.00000 0.00126 2.10562 A5 2.10693 -0.00208 -0.00576 0.00000 -0.00543 2.10150 A6 2.07186 0.00055 0.00356 0.00000 0.00388 2.07575 A7 2.07818 0.00435 -0.00087 0.00000 -0.00097 2.07721 A8 2.10728 -0.02376 -0.05650 0.00000 -0.05970 2.04758 A9 1.99820 0.02014 0.04944 0.00000 0.05322 2.05142 A10 2.08777 -0.00680 0.01432 0.00000 0.01669 2.10447 A11 2.00855 0.04232 0.07420 0.00000 0.06827 2.07682 A12 2.10079 -0.03239 -0.07013 0.00000 -0.06824 2.03255 A13 2.10110 0.00460 -0.00251 0.00000 -0.00405 2.09704 A14 2.07382 -0.00152 0.00619 0.00000 0.00680 2.08062 A15 2.10822 -0.00311 -0.00375 0.00000 -0.00303 2.10520 A16 2.09709 -0.00104 -0.00688 0.00000 -0.00710 2.09000 A17 2.07941 0.00065 0.00485 0.00000 0.00495 2.08436 A18 2.10668 0.00039 0.00203 0.00000 0.00213 2.10881 A19 2.58370 -0.03157 -0.15801 0.00000 -0.15537 2.42832 A20 1.73566 -0.00436 -0.02952 0.00000 -0.03000 1.70567 A21 1.17703 0.02220 0.07766 0.00000 0.08262 1.25965 A22 1.95797 0.03359 0.17844 0.00000 0.16490 2.12287 A23 1.82143 -0.02317 -0.10829 0.00000 -0.10989 1.71153 A24 1.91244 0.00834 0.08738 0.00000 0.08837 2.00081 A25 2.62817 -0.02746 -0.06827 0.00000 -0.06918 2.55899 A26 1.77327 0.02116 0.04436 0.00000 0.03491 1.80818 A27 1.24357 0.03768 0.21169 0.00000 0.22026 1.46383 A28 1.87520 0.00387 0.01332 0.00000 0.00899 1.88419 A29 1.81460 -0.02546 -0.12166 0.00000 -0.10897 1.70562 A30 1.86396 -0.00044 -0.00914 0.00000 -0.02159 1.84237 A31 2.12166 -0.00340 0.04171 0.00000 0.04866 2.17032 A32 2.08860 -0.04371 -0.02291 0.00000 -0.02707 2.06152 A33 2.10291 0.01202 0.04827 0.00000 0.04668 2.14960 A34 2.09060 0.03007 -0.02753 0.00000 -0.02744 2.06316 D1 0.00618 0.00189 0.01274 0.00000 0.01153 0.01771 D2 3.13831 -0.00173 -0.00666 0.00000 -0.00658 3.13174 D3 -3.13371 0.00200 0.01593 0.00000 0.01493 -3.11878 D4 -0.00157 -0.00163 -0.00346 0.00000 -0.00318 -0.00475 D5 -0.00058 -0.00019 -0.00106 0.00000 -0.00195 -0.00253 D6 3.13861 -0.00162 -0.00618 0.00000 -0.00565 3.13296 D7 3.13933 -0.00029 -0.00420 0.00000 -0.00528 3.13405 D8 -0.00466 -0.00173 -0.00932 0.00000 -0.00899 -0.01365 D9 -0.01093 -0.00212 -0.02246 0.00000 -0.01963 -0.03056 D10 -2.66259 -0.00944 -0.01764 0.00000 -0.01790 -2.68048 D11 3.13993 0.00144 -0.00345 0.00000 -0.00173 3.13820 D12 0.48827 -0.00587 0.00136 0.00000 0.00000 0.48827 D13 0.01011 0.00061 0.02055 0.00000 0.01833 0.02844 D14 2.71980 0.00027 0.04465 0.00000 0.04507 2.76487 D15 2.69116 -0.00414 -0.01131 0.00000 -0.01386 2.67730 D16 -0.88234 -0.00449 0.01279 0.00000 0.01289 -0.86946 D17 0.53467 0.01519 0.07652 0.00000 0.06031 0.59497 D18 -2.75107 -0.00891 -0.06304 0.00000 -0.05818 -2.80925 D19 -0.87698 0.00278 0.04894 0.00000 0.04817 -0.82881 D20 -2.13799 0.01166 0.09223 0.00000 0.07567 -2.06232 D21 0.85946 -0.01244 -0.04732 0.00000 -0.04282 0.81664 D22 2.73355 -0.00074 0.06466 0.00000 0.06354 2.79709 D23 -0.00471 0.00108 -0.00929 0.00000 -0.00900 -0.01371 D24 -3.13677 0.00426 0.00921 0.00000 0.00842 -3.12835 D25 -2.69136 -0.01753 -0.07411 0.00000 -0.06863 -2.75999 D26 0.45976 -0.01435 -0.05561 0.00000 -0.05121 0.40856 D27 -2.12992 0.01504 0.11356 0.00000 0.10859 -2.02133 D28 0.85044 -0.01119 -0.06326 0.00000 -0.06736 0.78308 D29 2.66552 -0.01319 -0.06818 0.00000 -0.05731 2.60821 D30 0.57628 0.02172 0.16267 0.00000 0.15520 0.73149 D31 -2.72654 -0.00450 -0.01415 0.00000 -0.02075 -2.74729 D32 -0.91146 -0.00651 -0.01906 0.00000 -0.01070 -0.92216 D33 -0.00014 -0.00128 -0.00065 0.00000 0.00059 0.00045 D34 -3.13930 0.00019 0.00455 0.00000 0.00435 -3.13495 D35 3.13173 -0.00451 -0.01952 0.00000 -0.01702 3.11471 D36 -0.00743 -0.00305 -0.01431 0.00000 -0.01326 -0.02069 D37 -0.91546 0.03129 0.10436 0.00000 0.10757 -0.80788 D38 2.17607 -0.00553 0.00580 0.00000 0.01185 2.18792 D39 2.14392 0.01231 0.01156 0.00000 -0.01107 2.13285 D40 -1.04774 -0.02451 -0.08700 0.00000 -0.10680 -1.15453 D41 -2.12479 0.00873 0.02610 0.00000 0.02748 -2.09731 D42 0.96673 -0.02809 -0.07246 0.00000 -0.06825 0.89849 D43 -0.92530 0.01153 0.08592 0.00000 0.09189 -0.83342 D44 2.13355 -0.00599 -0.00936 0.00000 -0.01790 2.11565 D45 -2.21150 -0.03345 -0.14674 0.00000 -0.14605 -2.35755 D46 1.19606 -0.04703 -0.13826 0.00000 -0.13932 1.05674 D47 -1.89583 -0.00996 -0.04044 0.00000 -0.05058 -1.94640 Item Value Threshold Converged? Maximum Force 0.232319 0.000450 NO RMS Force 0.030234 0.000300 NO Maximum Displacement 0.380009 0.001800 NO RMS Displacement 0.098820 0.001200 NO Predicted change in Energy=-1.194828D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.728870 -1.192575 -0.017257 2 6 0 -5.350769 -1.192205 -0.017277 3 6 0 -4.633026 0.018602 0.042895 4 6 0 -5.336369 1.220387 0.065402 5 6 0 -6.738109 1.226382 0.063108 6 6 0 -7.435609 0.037919 0.022101 7 1 0 -2.305087 -0.431460 -1.571986 8 1 0 -7.287808 -2.125226 -0.042300 9 1 0 -4.800395 -2.129227 -0.038004 10 6 0 -2.868730 0.036238 -0.716584 11 6 0 -4.588355 2.583799 0.668821 12 1 0 -7.265425 2.178982 0.068417 13 1 0 -8.522156 0.029985 0.013701 14 1 0 -4.580564 3.334189 1.428312 15 8 0 -3.236067 2.544351 0.048997 16 16 0 -2.338927 1.306661 0.013742 17 8 0 -1.145431 1.317597 0.791715 18 1 0 -5.254445 3.132311 -0.082485 19 1 0 -2.959160 -0.927821 -0.029848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378102 0.000000 3 C 2.421391 1.408840 0.000000 4 C 2.787163 2.414052 1.392655 0.000000 5 C 2.420309 2.789398 2.427039 1.401755 0.000000 6 C 1.419558 2.421016 2.802727 2.409755 1.378634 7 H 4.750404 3.503146 2.868744 3.820773 5.007360 8 H 1.087601 2.150181 3.413375 3.874641 3.398023 9 H 2.144007 1.086900 2.155858 3.393800 3.876219 10 C 4.110928 2.856330 1.920901 2.846569 4.122676 11 C 4.394714 3.912827 2.640836 1.668092 2.613601 12 H 3.415059 3.877907 3.405499 2.154106 1.088824 13 H 2.170595 3.398883 3.889256 3.401319 2.148635 14 H 5.215025 4.813646 3.593780 2.626199 3.310836 15 O 5.115533 4.293973 2.886336 2.482824 3.741863 16 S 5.051608 3.913628 2.631128 2.999128 4.400192 17 O 6.174966 4.963713 3.796240 4.254520 5.640677 18 H 4.569773 4.326081 3.177589 1.919384 2.419715 19 H 3.779017 2.406211 1.924275 3.205463 4.350826 6 7 8 9 10 6 C 0.000000 7 H 5.392930 0.000000 8 H 2.169145 5.480538 0.000000 9 H 3.412402 3.385569 2.487420 0.000000 10 C 4.626235 1.126121 4.965364 2.980108 0.000000 11 C 3.873836 4.396171 5.474272 4.770449 3.371428 12 H 2.148315 5.840401 4.305690 4.964712 4.953636 13 H 1.086608 6.432673 2.484287 4.303066 5.700402 14 H 4.581933 5.325383 6.268739 5.661036 4.290389 15 O 4.890713 3.514223 6.183032 4.929201 2.647958 16 S 5.252233 2.353029 6.022659 4.226918 1.558218 17 O 6.465000 3.160869 7.090657 5.091935 2.624235 18 H 3.787305 4.859814 5.637187 5.281281 3.959721 19 H 4.579733 1.747105 4.491228 2.198543 1.187095 11 12 13 14 15 11 C 0.000000 12 H 2.773277 0.000000 13 H 4.735603 2.490091 0.000000 14 H 1.067695 3.223709 5.334326 0.000000 15 O 1.488092 4.045936 5.853718 2.081832 0.000000 16 S 2.668359 5.003431 6.313654 3.337187 1.529045 17 O 3.670436 6.222498 7.528567 4.033862 2.535215 18 H 1.144116 2.230617 4.506841 1.666547 2.106379 19 H 3.933687 5.310914 5.645017 4.787475 3.484088 16 17 18 19 16 S 0.000000 17 O 1.424709 0.000000 18 H 3.441294 4.576178 0.000000 19 H 2.319375 3.001080 4.664309 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 2.978523 -1.031092 -0.184446 2 6 0 1.684575 -1.504790 -0.206222 3 6 0 0.594270 -0.621269 -0.081905 4 6 0 0.842761 0.736821 0.100662 5 6 0 2.156820 1.224179 0.126123 6 6 0 3.219700 0.357385 -0.013828 7 1 0 -1.371628 -2.091726 1.402243 8 1 0 3.823195 -1.706214 -0.301132 9 1 0 1.489096 -2.564861 -0.345463 10 6 0 -1.037220 -1.330817 0.642416 11 6 0 -0.350273 1.836330 -0.286995 12 1 0 2.325954 2.288326 0.282723 13 1 0 4.242853 0.722471 0.010415 14 1 0 -0.645104 2.647371 -0.915693 15 8 0 -1.581122 1.237535 0.296850 16 16 0 -1.998763 -0.222454 0.118005 17 8 0 -3.154701 -0.500971 -0.666872 18 1 0 0.118137 2.455553 0.553336 19 1 0 -0.650659 -2.084650 -0.189150 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3036943 0.6854783 0.5509351 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 337.6700093653 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\tutorial 3-opt+freqnaphthalene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 -0.009528 -0.000428 0.007190 Ang= -1.37 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) = 0.210712297188 A.U. after 24 cycles NFock= 23 Conv=0.95D-08 -V/T= 1.0062 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 -0.016082593 0.009455494 0.005678546 2 6 0.025335582 0.002308080 -0.003023268 3 6 0.024039522 0.006070473 -0.076125390 4 6 0.047322396 0.031170942 0.084328320 5 6 0.000769927 0.008715717 0.000014304 6 6 0.000196449 -0.017545837 -0.005481902 7 1 -0.033971278 0.016179578 -0.001209181 8 1 0.000056692 -0.000707386 0.000363715 9 1 0.000194843 -0.002495560 -0.001921541 10 6 -0.105998646 -0.155031424 0.052684962 11 6 -0.028050847 -0.019465002 -0.117072349 12 1 -0.001243201 0.000937445 0.001943149 13 1 -0.001404776 -0.000200025 -0.000366175 14 1 -0.002129699 -0.026714792 0.023415280 15 8 -0.075366899 0.018827048 0.039181744 16 16 0.119603673 0.122747697 -0.018714480 17 8 0.007664812 -0.024744718 0.028626911 18 1 0.014546248 0.021361807 0.002421104 19 1 0.024517797 0.009130464 -0.014743748 ------------------------------------------------------------------- Cartesian Forces: Max 0.155031424 RMS 0.044753153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.124780595 RMS 0.020577266 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00893 0.01267 0.01698 0.01976 0.02010 Eigenvalues --- 0.02064 0.02129 0.02159 0.02201 0.02291 Eigenvalues --- 0.02759 0.03547 0.05063 0.05660 0.07181 Eigenvalues --- 0.07572 0.09473 0.10850 0.13270 0.14603 Eigenvalues --- 0.15481 0.15994 0.15994 0.16000 0.16000 Eigenvalues --- 0.16875 0.17860 0.19677 0.21770 0.22000 Eigenvalues --- 0.22903 0.23471 0.25517 0.33651 0.33666 Eigenvalues --- 0.33684 0.33701 0.36144 0.37057 0.37230 Eigenvalues --- 0.37230 0.39118 0.40243 0.41889 0.42598 Eigenvalues --- 0.48413 0.48923 0.51220 0.71443 1.16078 Eigenvalues --- 1.28831 RFO step: Lambda=-1.30570313D-01 EMin= 8.93264296D-03 Quartic linear search produced a step of 0.76468. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.959 Iteration 1 RMS(Cart)= 0.10541053 RMS(Int)= 0.02434445 Iteration 2 RMS(Cart)= 0.02643949 RMS(Int)= 0.01044461 Iteration 3 RMS(Cart)= 0.00079624 RMS(Int)= 0.01042877 Iteration 4 RMS(Cart)= 0.00001159 RMS(Int)= 0.01042876 Iteration 5 RMS(Cart)= 0.00000050 RMS(Int)= 0.01042876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60424 0.01041 0.00524 0.01899 0.02492 2.62916 R2 2.68258 -0.01022 0.00359 -0.02027 -0.01539 2.66719 R3 2.05527 0.00057 -0.01194 0.00318 -0.00876 2.04651 R4 2.66232 -0.00774 -0.01274 -0.01462 -0.02785 2.63447 R5 2.05394 0.00229 -0.01294 0.00790 -0.00504 2.04890 R6 2.63174 0.00433 -0.02624 0.00694 -0.02498 2.60676 R7 3.62998 -0.06432 0.14533 -0.29418 -0.14863 3.48134 R8 2.64893 0.00730 -0.01937 0.02054 0.00044 2.64938 R9 3.15224 -0.05442 -0.09911 -0.24187 -0.34119 2.81104 R10 2.60524 0.01154 0.00515 0.02151 0.02719 2.63243 R11 2.05758 0.00143 -0.01097 0.00544 -0.00553 2.05205 R12 2.05339 0.00141 -0.01286 0.00535 -0.00750 2.04589 R13 2.12806 -0.02280 0.05406 -0.06297 -0.00891 2.11915 R14 2.94460 0.12478 0.17866 0.09294 0.27138 3.21598 R15 2.24328 -0.01781 0.11280 -0.05943 0.05338 2.29666 R16 2.01765 -0.00213 -0.00222 -0.00408 -0.00630 2.01135 R17 2.81209 -0.02869 0.11045 -0.06671 0.04350 2.85559 R18 2.16207 0.00018 0.07140 -0.01086 0.06054 2.22260 R19 2.88948 0.04796 0.10942 0.04152 0.15509 3.04456 R20 2.69231 0.02186 0.03344 0.01594 0.04937 2.74168 A1 2.09166 -0.00008 -0.00472 0.00135 -0.00329 2.08837 A2 2.11081 -0.00037 0.00259 -0.00236 0.00019 2.11100 A3 2.08071 0.00046 0.00212 0.00103 0.00310 2.08381 A4 2.10562 -0.00141 0.00096 -0.00783 -0.00853 2.09709 A5 2.10150 -0.00054 -0.00415 -0.00051 -0.00385 2.09764 A6 2.07575 0.00191 0.00297 0.00822 0.01188 2.08762 A7 2.07721 0.00856 -0.00075 0.02498 0.02541 2.10262 A8 2.04758 -0.01624 -0.04565 -0.04234 -0.09441 1.95318 A9 2.05142 0.01041 0.04070 0.04388 0.08979 2.14120 A10 2.10447 -0.00965 0.01276 -0.02516 -0.00973 2.09474 A11 2.07682 0.02142 0.05220 0.03580 0.07792 2.15474 A12 2.03255 -0.00908 -0.05218 0.00192 -0.04720 1.98534 A13 2.09704 0.00201 -0.00310 0.00386 -0.00142 2.09563 A14 2.08062 -0.00033 0.00520 0.00062 0.00667 2.08730 A15 2.10520 -0.00171 -0.00231 -0.00455 -0.00567 2.09953 A16 2.09000 0.00059 -0.00543 0.00307 -0.00251 2.08748 A17 2.08436 -0.00051 0.00379 -0.00265 0.00121 2.08558 A18 2.10881 -0.00008 0.00163 -0.00039 0.00132 2.11013 A19 2.42832 -0.02513 -0.11881 -0.10426 -0.21577 2.21255 A20 1.70567 0.01171 -0.02294 0.08367 0.05447 1.76013 A21 1.25965 0.01823 0.06318 0.07292 0.13922 1.39887 A22 2.12287 0.00850 0.12609 -0.00414 0.09465 2.21751 A23 1.71153 -0.00990 -0.08403 -0.01000 -0.08033 1.63121 A24 2.00081 0.00446 0.06758 0.00801 0.07240 2.07321 A25 2.55899 -0.03241 -0.05290 -0.12408 -0.17811 2.38088 A26 1.80818 0.01749 0.02669 0.04392 0.05209 1.86027 A27 1.46383 0.02497 0.16843 0.09965 0.28983 1.75366 A28 1.88419 0.00895 0.00688 0.04707 0.03144 1.91563 A29 1.70562 -0.00747 -0.08333 -0.00408 -0.05746 1.64816 A30 1.84237 -0.00464 -0.01651 -0.01759 -0.05404 1.78833 A31 2.17032 0.00739 0.03721 0.04116 0.09227 2.26259 A32 2.06152 -0.03711 -0.02070 -0.08045 -0.11682 1.94470 A33 2.14960 -0.01037 0.03570 -0.05334 -0.02486 2.12474 A34 2.06316 0.04253 -0.02098 0.11106 0.08203 2.14519 D1 0.01771 0.00113 0.00882 0.00181 0.00909 0.02680 D2 3.13174 -0.00064 -0.00503 -0.00351 -0.00727 3.12447 D3 -3.11878 0.00057 0.01142 -0.00169 0.00802 -3.11076 D4 -0.00475 -0.00119 -0.00243 -0.00701 -0.00833 -0.01309 D5 -0.00253 -0.00115 -0.00149 -0.00975 -0.01299 -0.01552 D6 3.13296 -0.00126 -0.00432 -0.00459 -0.00810 3.12486 D7 3.13405 -0.00060 -0.00404 -0.00632 -0.01195 3.12210 D8 -0.01365 -0.00072 -0.00687 -0.00116 -0.00706 -0.02071 D9 -0.03056 -0.00003 -0.01501 0.00904 -0.00151 -0.03207 D10 -2.68048 -0.00869 -0.01368 -0.05965 -0.07027 -2.75076 D11 3.13820 0.00175 -0.00132 0.01441 0.01500 -3.12999 D12 0.48827 -0.00691 0.00000 -0.05428 -0.05377 0.43451 D13 0.02844 -0.00134 0.01402 -0.01292 -0.00283 0.02561 D14 2.76487 0.00418 0.03447 0.02277 0.05239 2.81725 D15 2.67730 -0.00007 -0.01060 0.03193 0.02046 2.69775 D16 -0.86946 0.00545 0.00985 0.06761 0.07568 -0.79378 D17 0.59497 0.01600 0.04612 0.09110 0.10381 0.69878 D18 -2.80925 -0.00415 -0.04449 -0.01785 -0.06320 -2.87245 D19 -0.82881 -0.00273 0.03684 -0.03324 0.01008 -0.81873 D20 -2.06232 0.00785 0.05787 0.02837 0.05324 -2.00908 D21 0.81664 -0.01230 -0.03274 -0.08058 -0.11377 0.70288 D22 2.79709 -0.01088 0.04859 -0.09597 -0.04049 2.75660 D23 -0.01371 0.00147 -0.00688 0.00558 -0.00053 -0.01425 D24 -3.12835 0.00289 0.00644 0.00893 0.01361 -3.11475 D25 -2.75999 -0.01074 -0.05248 -0.03702 -0.07802 -2.83801 D26 0.40856 -0.00932 -0.03916 -0.03367 -0.06388 0.34467 D27 -2.02133 0.01162 0.08304 0.07287 0.14076 -1.88057 D28 0.78308 -0.01195 -0.05151 -0.07021 -0.12352 0.65956 D29 2.60821 -0.01202 -0.04383 -0.06831 -0.08979 2.51842 D30 0.73149 0.01641 0.11868 0.10048 0.19924 0.93073 D31 -2.74729 -0.00716 -0.01587 -0.04260 -0.06504 -2.81233 D32 -0.92216 -0.00724 -0.00819 -0.04070 -0.03131 -0.95347 D33 0.00045 -0.00007 0.00045 0.00619 0.00875 0.00920 D34 -3.13495 0.00004 0.00333 0.00096 0.00380 -3.13116 D35 3.11471 -0.00149 -0.01302 0.00287 -0.00530 3.10941 D36 -0.02069 -0.00138 -0.01014 -0.00236 -0.01025 -0.03095 D37 -0.80788 0.03072 0.08226 0.13607 0.21802 -0.58986 D38 2.18792 -0.00615 0.00906 -0.03970 -0.01537 2.17255 D39 2.13285 0.00848 -0.00846 0.02953 -0.01246 2.12039 D40 -1.15453 -0.02838 -0.08166 -0.14623 -0.24585 -1.40038 D41 -2.09731 0.00550 0.02101 0.01911 0.03026 -2.06705 D42 0.89849 -0.03137 -0.05219 -0.15666 -0.20312 0.69536 D43 -0.83342 0.00856 0.07026 0.04934 0.14002 -0.69340 D44 2.11565 -0.01470 -0.01369 -0.06991 -0.09487 2.02078 D45 -2.35755 -0.02161 -0.11168 -0.06430 -0.16982 -2.52737 D46 1.05674 -0.04295 -0.10653 -0.17694 -0.28133 0.77541 D47 -1.94640 -0.00384 -0.03867 0.00301 -0.03541 -1.98181 Item Value Threshold Converged? Maximum Force 0.124781 0.000450 NO RMS Force 0.020577 0.000300 NO Maximum Displacement 0.528547 0.001800 NO RMS Displacement 0.115541 0.001200 NO Predicted change in Energy=-1.217150D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.685275 -1.162510 -0.040605 2 6 0 -5.294215 -1.139949 -0.052080 3 6 0 -4.612764 0.073192 0.034153 4 6 0 -5.307797 1.263259 0.093453 5 6 0 -6.709766 1.257255 0.098224 6 6 0 -7.402852 0.051056 0.025969 7 1 0 -2.584782 -0.608012 -1.562092 8 1 0 -7.227467 -2.099221 -0.078316 9 1 0 -4.734202 -2.067703 -0.087011 10 6 0 -2.904352 -0.048296 -0.644406 11 6 0 -4.712451 2.537414 0.578084 12 1 0 -7.249993 2.198992 0.119739 13 1 0 -8.485286 0.031328 0.019002 14 1 0 -4.802755 3.150565 1.443393 15 8 0 -3.286142 2.564119 0.079696 16 16 0 -2.207764 1.370821 -0.014264 17 8 0 -0.997825 1.336969 0.785628 18 1 0 -5.244799 3.306898 -0.134537 19 1 0 -2.924813 -1.047288 0.047441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391291 0.000000 3 C 2.414094 1.394103 0.000000 4 C 2.792807 2.407649 1.379437 0.000000 5 C 2.423868 2.788003 2.409050 1.401989 0.000000 6 C 1.411414 2.423001 2.790187 2.421414 1.393020 7 H 4.408677 3.147081 2.669222 3.695577 4.821966 8 H 1.082968 2.158322 3.401278 3.875681 3.400751 9 H 2.151329 1.084234 2.147757 3.384802 3.872016 10 C 3.987660 2.693326 1.842247 2.835694 4.091104 11 C 4.238426 3.776050 2.525508 1.487540 2.420400 12 H 3.412376 3.873386 3.388410 2.156017 1.085899 13 H 2.160750 3.399982 3.872778 3.408758 2.159085 14 H 4.934445 4.570173 3.390026 2.374727 3.005128 15 O 5.045428 4.215429 2.822538 2.404063 3.664620 16 S 5.144567 3.978891 2.733169 3.103768 4.504838 17 O 6.267148 5.029497 3.902516 4.365821 5.753707 18 H 4.696744 4.447886 3.299209 2.057282 2.530087 19 H 3.763257 2.373301 2.026039 3.319542 4.431632 6 7 8 9 10 6 C 0.000000 7 H 5.115672 0.000000 8 H 2.159936 5.097039 0.000000 9 H 3.409340 2.987736 2.493480 0.000000 10 C 4.549261 1.121407 4.818306 2.781554 0.000000 11 C 3.704736 4.359017 5.315501 4.652948 3.383726 12 H 2.155409 5.698422 4.302832 4.957483 4.951648 13 H 1.082637 6.142032 2.476049 4.299745 5.620790 14 H 4.286788 5.298985 5.979555 5.438488 4.265624 15 O 4.823451 3.640026 6.107843 4.855764 2.737663 16 S 5.360255 2.540412 6.102680 4.267508 1.701824 17 O 6.576855 3.437029 7.166745 5.129697 2.756592 18 H 3.909407 4.943695 5.758494 5.399010 4.122498 19 H 4.610819 1.702697 4.431163 2.081636 1.215342 11 12 13 14 15 11 C 0.000000 12 H 2.600717 0.000000 13 H 4.563697 2.496971 0.000000 14 H 1.064363 2.940497 5.031855 0.000000 15 O 1.511113 3.980834 5.783582 2.122193 0.000000 16 S 2.825822 5.111545 6.418928 3.467886 1.611113 17 O 3.909295 6.346345 7.639011 4.266061 2.690842 18 H 1.176150 2.304976 4.610173 1.646118 2.105696 19 H 4.040708 5.408396 5.664193 4.805967 3.629582 16 17 18 19 16 S 0.000000 17 O 1.450836 0.000000 18 H 3.603671 4.771175 0.000000 19 H 2.522939 3.153234 4.937043 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 2.946278 -1.081924 -0.165518 2 6 0 1.624959 -1.517586 -0.167651 3 6 0 0.583539 -0.595955 -0.069863 4 6 0 0.851373 0.750218 0.067724 5 6 0 2.177891 1.203862 0.079221 6 6 0 3.227489 0.294648 -0.031133 7 1 0 -1.047402 -2.138621 1.374076 8 1 0 3.764373 -1.783895 -0.269337 9 1 0 1.398529 -2.571255 -0.286290 10 6 0 -0.964080 -1.371776 0.560098 11 6 0 -0.144500 1.817847 -0.217199 12 1 0 2.381621 2.262047 0.213069 13 1 0 4.256999 0.629195 -0.014120 14 1 0 -0.293070 2.551530 -0.973839 15 8 0 -1.480920 1.300044 0.261676 16 16 0 -2.108546 -0.179817 0.153113 17 8 0 -3.272975 -0.484744 -0.656855 18 1 0 0.137213 2.600529 0.614292 19 1 0 -0.648049 -2.190866 -0.280301 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2878453 0.6744887 0.5403481 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 336.6478057818 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\tutorial 3-opt+freqnaphthalene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.001832 -0.002217 0.010415 Ang= 1.24 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) = 0.889196891742E-01 A.U. after 19 cycles NFock= 18 Conv=0.77D-08 -V/T= 1.0026 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 -0.006208474 0.008307697 0.005012299 2 6 0.002258627 -0.004712736 0.001916808 3 6 0.064186250 -0.012538107 -0.080467230 4 6 0.004447284 0.010884929 0.052931804 5 6 -0.013649948 -0.009623738 -0.003678025 6 6 0.005757112 -0.006223300 -0.003412438 7 1 -0.020688911 0.028918927 0.006903148 8 1 -0.000507223 -0.002677216 -0.000290800 9 1 0.000427652 -0.003447116 -0.002546734 10 6 -0.095406008 -0.088918122 0.095646252 11 6 0.028782235 0.033370377 -0.086235045 12 1 -0.002257400 0.001032481 0.002007662 13 1 -0.002881623 0.000606206 -0.000347039 14 1 0.002152039 -0.018674510 0.021734767 15 8 -0.051974786 -0.004640652 0.033455747 16 16 0.063169087 0.064421734 -0.043826107 17 8 -0.018682381 -0.021730681 0.012356460 18 1 0.016913891 -0.004483299 0.008028690 19 1 0.024162578 0.030127126 -0.019190220 ------------------------------------------------------------------- Cartesian Forces: Max 0.095646252 RMS 0.034807165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079613755 RMS 0.014377505 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.22D-01 DEPred=-1.22D-01 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 9.79D-01 DXNew= 8.4853D-01 2.9369D+00 Trust test= 1.00D+00 RLast= 9.79D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00876 0.01260 0.01604 0.01975 0.02011 Eigenvalues --- 0.02083 0.02128 0.02159 0.02196 0.02293 Eigenvalues --- 0.03410 0.04493 0.04812 0.05591 0.07086 Eigenvalues --- 0.08379 0.08838 0.10452 0.13044 0.13931 Eigenvalues --- 0.15980 0.15985 0.15999 0.16000 0.17402 Eigenvalues --- 0.18243 0.18920 0.20611 0.21999 0.22357 Eigenvalues --- 0.22824 0.23583 0.24630 0.33650 0.33666 Eigenvalues --- 0.33685 0.33704 0.36981 0.37225 0.37231 Eigenvalues --- 0.37597 0.39674 0.40340 0.41855 0.43041 Eigenvalues --- 0.48398 0.49630 0.51524 0.66469 1.15677 Eigenvalues --- 1.29057 RFO step: Lambda=-7.34764521D-02 EMin= 8.75542087D-03 Quartic linear search produced a step of 0.53244. Iteration 1 RMS(Cart)= 0.08836196 RMS(Int)= 0.02482188 Iteration 2 RMS(Cart)= 0.03266473 RMS(Int)= 0.00996384 Iteration 3 RMS(Cart)= 0.00054692 RMS(Int)= 0.00995430 Iteration 4 RMS(Cart)= 0.00001437 RMS(Int)= 0.00995430 Iteration 5 RMS(Cart)= 0.00000046 RMS(Int)= 0.00995430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62916 0.00328 0.01327 -0.00049 0.01308 2.64224 R2 2.66719 -0.00575 -0.00819 -0.01019 -0.01768 2.64950 R3 2.04651 0.00258 -0.00466 0.00577 0.00111 2.04763 R4 2.63447 0.00632 -0.01483 0.02241 0.00726 2.64174 R5 2.04890 0.00325 -0.00268 0.00572 0.00303 2.05194 R6 2.60676 0.01281 -0.01330 0.03642 0.02104 2.62779 R7 3.48134 -0.07961 -0.07914 -0.28941 -0.37138 3.10996 R8 2.64938 0.01650 0.00024 0.03439 0.03429 2.68367 R9 2.81104 0.00574 -0.18167 0.15838 -0.02320 2.78785 R10 2.63243 0.00130 0.01447 -0.00585 0.00893 2.64136 R11 2.05205 0.00206 -0.00294 0.00309 0.00014 2.05220 R12 2.04589 0.00287 -0.00400 0.00574 0.00175 2.04763 R13 2.11915 -0.02598 -0.00474 -0.04484 -0.04958 2.06957 R14 3.21598 0.03227 0.14449 0.02381 0.16787 3.38386 R15 2.29666 -0.03610 0.02842 -0.07022 -0.04180 2.25486 R16 2.01135 0.00673 -0.00335 0.02138 0.01803 2.02938 R17 2.85559 -0.04391 0.02316 -0.06666 -0.04074 2.81485 R18 2.22260 -0.01545 0.03223 -0.03330 -0.00106 2.22154 R19 3.04456 0.00574 0.08257 0.00145 0.08594 3.13050 R20 2.74168 -0.00826 0.02629 -0.00863 0.01766 2.75934 A1 2.08837 0.00215 -0.00175 0.00313 0.00133 2.08970 A2 2.11100 -0.00200 0.00010 -0.00594 -0.00582 2.10518 A3 2.08381 -0.00015 0.00165 0.00282 0.00450 2.08831 A4 2.09709 -0.00056 -0.00454 0.00303 -0.00248 2.09460 A5 2.09764 -0.00128 -0.00205 -0.00831 -0.00979 2.08786 A6 2.08762 0.00186 0.00632 0.00547 0.01220 2.09982 A7 2.10262 0.00264 0.01353 0.00053 0.01485 2.11747 A8 1.95318 -0.00090 -0.05027 0.01170 -0.04092 1.91226 A9 2.14120 0.00138 0.04781 0.01134 0.05657 2.19777 A10 2.09474 -0.00955 -0.00518 -0.02444 -0.02858 2.06615 A11 2.15474 -0.00546 0.04149 -0.02811 0.00674 2.16148 A12 1.98534 0.01617 -0.02513 0.05944 0.03627 2.02161 A13 2.09563 0.00234 -0.00075 0.01121 0.00944 2.10507 A14 2.08730 0.00026 0.00355 0.00120 0.00518 2.09247 A15 2.09953 -0.00257 -0.00302 -0.01222 -0.01464 2.08489 A16 2.08748 0.00303 -0.00134 0.00692 0.00550 2.09298 A17 2.08558 -0.00086 0.00065 0.00104 0.00170 2.08727 A18 2.11013 -0.00217 0.00070 -0.00795 -0.00723 2.10290 A19 2.21255 -0.01778 -0.11489 -0.06914 -0.18401 2.02854 A20 1.76013 0.02150 0.02900 0.10722 0.12774 1.88787 A21 1.39887 0.01200 0.07412 0.06228 0.14041 1.53928 A22 2.21751 -0.01056 0.05039 -0.06660 -0.03187 2.18564 A23 1.63121 0.00382 -0.04277 0.03286 0.01074 1.64194 A24 2.07321 -0.00180 0.03855 -0.03084 -0.00678 2.06644 A25 2.38088 -0.02576 -0.09483 -0.07919 -0.17810 2.20278 A26 1.86027 0.01388 0.02773 0.03134 0.04197 1.90224 A27 1.75366 0.01448 0.15432 0.05807 0.23083 1.98449 A28 1.91563 0.00243 0.01674 -0.00256 -0.01250 1.90312 A29 1.64816 0.00662 -0.03059 0.03473 0.02772 1.67588 A30 1.78833 -0.00688 -0.02877 -0.01054 -0.05749 1.73084 A31 2.26259 0.00366 0.04913 -0.00850 0.04668 2.30927 A32 1.94470 -0.01462 -0.06220 -0.01060 -0.09111 1.85359 A33 2.12474 -0.02536 -0.01324 -0.09451 -0.11240 2.01234 A34 2.14519 0.02825 0.04368 0.05174 0.06264 2.20783 D1 0.02680 -0.00004 0.00484 -0.00358 0.00136 0.02816 D2 3.12447 0.00049 -0.00387 0.00176 -0.00020 3.12427 D3 -3.11076 -0.00074 0.00427 -0.00631 -0.00262 -3.11338 D4 -0.01309 -0.00021 -0.00444 -0.00097 -0.00418 -0.01727 D5 -0.01552 -0.00155 -0.00692 -0.00773 -0.01557 -0.03108 D6 3.12486 -0.00047 -0.00432 -0.00158 -0.00572 3.11914 D7 3.12210 -0.00087 -0.00636 -0.00507 -0.01165 3.11045 D8 -0.02071 0.00022 -0.00376 0.00109 -0.00180 -0.02251 D9 -0.03207 0.00220 -0.00080 0.01777 0.01821 -0.01386 D10 -2.75076 -0.00529 -0.03742 -0.03976 -0.07189 -2.82265 D11 -3.12999 0.00175 0.00799 0.01280 0.02034 -3.10965 D12 0.43451 -0.00573 -0.02863 -0.04473 -0.06977 0.36474 D13 0.02561 -0.00288 -0.00151 -0.02072 -0.02332 0.00228 D14 2.81725 0.00422 0.02789 0.01487 0.03767 2.85492 D15 2.69775 0.00492 0.01089 0.04282 0.05619 2.75394 D16 -0.79378 0.01203 0.04029 0.07841 0.11718 -0.67661 D17 0.69878 0.01103 0.05527 0.04855 0.08297 0.78175 D18 -2.87245 -0.00430 -0.03365 -0.02104 -0.06380 -2.93625 D19 -0.81873 -0.00669 0.00537 -0.05502 -0.03412 -0.85284 D20 -2.00908 0.00302 0.02835 -0.00742 0.00107 -2.00801 D21 0.70288 -0.01232 -0.06057 -0.07702 -0.14570 0.55718 D22 2.75660 -0.01471 -0.02156 -0.11099 -0.11601 2.64059 D23 -0.01425 0.00129 -0.00028 0.00906 0.00900 -0.00525 D24 -3.11475 0.00071 0.00725 0.00400 0.00975 -3.10500 D25 -2.83801 -0.00159 -0.04154 -0.00830 -0.04276 -2.88077 D26 0.34467 -0.00217 -0.03401 -0.01336 -0.04201 0.30266 D27 -1.88057 0.00778 0.07495 0.05837 0.11886 -1.76171 D28 0.65956 -0.00730 -0.06577 -0.03921 -0.10329 0.55627 D29 2.51842 -0.00554 -0.04781 -0.02057 -0.04959 2.46883 D30 0.93073 0.01012 0.10608 0.07799 0.16689 1.09762 D31 -2.81233 -0.00495 -0.03463 -0.01958 -0.05526 -2.86758 D32 -0.95347 -0.00319 -0.01667 -0.00095 -0.00155 -0.95502 D33 0.00920 0.00097 0.00466 0.00518 0.01052 0.01972 D34 -3.13116 -0.00013 0.00202 -0.00107 0.00058 -3.13058 D35 3.10941 0.00163 -0.00282 0.01060 0.01024 3.11965 D36 -0.03095 0.00052 -0.00546 0.00435 0.00030 -0.03065 D37 -0.58986 0.01955 0.11608 0.08368 0.19639 -0.39347 D38 2.17255 -0.00460 -0.00818 -0.04311 -0.02948 2.14308 D39 2.12039 0.00170 -0.00664 0.01314 -0.01391 2.10648 D40 -1.40038 -0.02244 -0.13090 -0.11365 -0.23977 -1.64016 D41 -2.06705 -0.00547 0.01611 -0.04081 -0.03738 -2.10444 D42 0.69536 -0.02962 -0.10815 -0.16760 -0.26325 0.43211 D43 -0.69340 0.01019 0.07455 0.05789 0.15383 -0.53957 D44 2.02078 -0.01254 -0.05051 -0.04434 -0.09540 1.92539 D45 -2.52737 -0.00733 -0.09042 -0.01110 -0.09071 -2.61809 D46 0.77541 -0.03173 -0.14979 -0.13332 -0.27309 0.50232 D47 -1.98181 0.00652 -0.01885 0.03257 0.03668 -1.94513 Item Value Threshold Converged? Maximum Force 0.079614 0.000450 NO RMS Force 0.014378 0.000300 NO Maximum Displacement 0.596444 0.001800 NO RMS Displacement 0.106005 0.001200 NO Predicted change in Energy=-7.768684D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.642041 -1.180428 -0.063116 2 6 0 -5.244996 -1.127020 -0.083546 3 6 0 -4.591179 0.106119 -0.005127 4 6 0 -5.303052 1.297793 0.077540 5 6 0 -6.721896 1.237517 0.083674 6 6 0 -7.382438 0.008410 0.001971 7 1 0 -2.900407 -0.634616 -1.451990 8 1 0 -7.158471 -2.132396 -0.097071 9 1 0 -4.673025 -2.049373 -0.117636 10 6 0 -3.040599 -0.057780 -0.531661 11 6 0 -4.712296 2.579665 0.506746 12 1 0 -7.302411 2.154842 0.113020 13 1 0 -8.465135 -0.034536 -0.003446 14 1 0 -4.806217 3.027820 1.478139 15 8 0 -3.282774 2.618270 0.089909 16 16 0 -2.143677 1.430323 -0.098597 17 8 0 -0.957279 1.225649 0.727660 18 1 0 -5.108371 3.507928 -0.096130 19 1 0 -2.939039 -1.009299 0.181131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398215 0.000000 3 C 2.421693 1.397947 0.000000 4 C 2.820328 2.430850 1.390569 0.000000 5 C 2.423713 2.792889 2.414104 1.420137 0.000000 6 C 1.402056 2.421812 2.792977 2.447870 1.397747 7 H 4.028239 2.759021 2.345381 3.441855 4.524038 8 H 1.083557 2.161563 3.407402 3.903750 3.402879 9 H 2.152919 1.085840 2.159977 3.411531 3.878407 10 C 3.801350 2.490672 1.645722 2.706916 3.950744 11 C 4.264617 3.791006 2.528857 1.475265 2.453333 12 H 3.404576 3.878429 3.400294 2.175599 1.085975 13 H 2.154136 3.401357 3.876508 3.432263 2.159767 14 H 4.843043 4.460278 3.283696 2.280684 2.969772 15 O 5.073282 4.231736 2.834053 2.413573 3.705951 16 S 5.201207 4.019752 2.784335 3.167055 4.585900 17 O 6.223427 4.957581 3.872409 4.394724 5.800488 18 H 4.932942 4.636978 3.442103 2.225480 2.791156 19 H 3.714992 2.324080 2.002103 3.304839 4.400873 6 7 8 9 10 6 C 0.000000 7 H 4.755638 0.000000 8 H 2.154767 4.712776 0.000000 9 H 3.404364 2.631391 2.486917 0.000000 10 C 4.375010 1.095171 4.631390 2.608194 0.000000 11 C 3.741097 4.177463 5.343397 4.671123 3.290741 12 H 2.150792 5.441320 4.294795 4.964100 4.845034 13 H 1.083562 5.781399 2.473287 4.295660 5.450243 14 H 4.234717 5.062728 5.885764 5.323733 4.083826 15 O 4.860694 3.620072 6.133907 4.874706 2.757941 16 S 5.429232 2.582302 6.151514 4.301889 1.790660 17 O 6.579586 3.462254 7.100100 5.024645 2.751962 18 H 4.174641 4.886116 6.001347 5.574368 4.144833 19 H 4.561976 1.675996 4.375198 2.043948 1.193220 11 12 13 14 15 11 C 0.000000 12 H 2.654089 0.000000 13 H 4.601972 2.481707 0.000000 14 H 1.073904 2.976009 4.996079 0.000000 15 O 1.489555 4.046329 5.822624 2.101379 0.000000 16 S 2.878408 5.213659 6.489660 3.482415 1.656591 17 O 3.997789 6.442195 7.647906 4.315711 2.784609 18 H 1.175587 2.586193 4.881138 1.673357 2.039339 19 H 4.016358 5.390310 5.614443 4.633240 3.644960 16 17 18 19 16 S 0.000000 17 O 1.460182 0.000000 18 H 3.620201 4.808221 0.000000 19 H 2.581202 3.036619 5.018786 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 2.934403 -1.099536 -0.136312 2 6 0 1.600374 -1.518017 -0.120615 3 6 0 0.572466 -0.574330 -0.036263 4 6 0 0.845672 0.786419 0.049780 5 6 0 2.203062 1.203883 0.047497 6 6 0 3.236099 0.265772 -0.032997 7 1 0 -0.722000 -2.018920 1.282194 8 1 0 3.737964 -1.820674 -0.227667 9 1 0 1.368013 -2.574315 -0.217006 10 6 0 -0.815380 -1.313135 0.450000 11 6 0 -0.152053 1.842548 -0.206235 12 1 0 2.445323 2.257712 0.147976 13 1 0 4.271269 0.585856 -0.024321 14 1 0 -0.248331 2.419448 -1.106893 15 8 0 -1.496967 1.347528 0.199893 16 16 0 -2.170225 -0.166001 0.215600 17 8 0 -3.251823 -0.644398 -0.640796 18 1 0 -0.063652 2.762350 0.520508 19 1 0 -0.622526 -2.142093 -0.386308 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2647179 0.6732880 0.5361014 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 336.7008394009 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\tutorial 3-opt+freqnaphthalene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.011531 -0.001181 -0.003428 Ang= 1.39 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) = 0.226957318534E-02 A.U. after 18 cycles NFock= 17 Conv=0.62D-08 -V/T= 1.0001 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 0.003554681 0.002586138 0.002920069 2 6 -0.017357477 -0.004409713 0.005541280 3 6 0.054438961 -0.005534280 -0.064108171 4 6 -0.019329423 -0.000125952 0.032138643 5 6 0.003642769 -0.007485928 -0.003468887 6 6 0.005576902 0.003423528 -0.001026166 7 1 -0.003453984 0.022123812 -0.004189700 8 1 -0.000450103 -0.002569041 -0.000440384 9 1 -0.000042070 -0.002050569 -0.002177627 10 6 -0.068853225 -0.037869893 0.089176526 11 6 0.036807900 0.037029050 -0.053349793 12 1 0.000073705 0.001227655 0.001801587 13 1 -0.002563228 0.000801528 -0.000361337 14 1 0.001374217 -0.014664680 0.016642846 15 8 -0.026460670 -0.007847483 0.020117992 16 16 0.025977134 0.023524900 -0.036139316 17 8 -0.024790564 -0.010796676 0.005949970 18 1 0.006967494 -0.022966098 0.005185303 19 1 0.024886981 0.025603704 -0.014212836 ------------------------------------------------------------------- Cartesian Forces: Max 0.089176526 RMS 0.025236656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052146235 RMS 0.010669030 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.67D-02 DEPred=-7.77D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 8.96D-01 DXNew= 1.4270D+00 2.6894D+00 Trust test= 1.12D+00 RLast= 8.96D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00857 0.01203 0.01529 0.01919 0.02007 Eigenvalues --- 0.02021 0.02124 0.02157 0.02197 0.02289 Eigenvalues --- 0.03770 0.04204 0.05190 0.05839 0.06332 Eigenvalues --- 0.08565 0.09107 0.12262 0.12704 0.13848 Eigenvalues --- 0.15140 0.15982 0.15994 0.16000 0.16017 Eigenvalues --- 0.18750 0.19111 0.20962 0.21622 0.21998 Eigenvalues --- 0.22609 0.24218 0.24984 0.33648 0.33663 Eigenvalues --- 0.33677 0.33685 0.36572 0.37137 0.37237 Eigenvalues --- 0.37747 0.37922 0.41144 0.42061 0.42876 Eigenvalues --- 0.47894 0.48485 0.50106 0.68175 1.15819 Eigenvalues --- 1.28790 RFO step: Lambda=-4.04905213D-02 EMin= 8.57159446D-03 Quartic linear search produced a step of 0.74659. Iteration 1 RMS(Cart)= 0.08223099 RMS(Int)= 0.03029077 Iteration 2 RMS(Cart)= 0.03668624 RMS(Int)= 0.01189593 Iteration 3 RMS(Cart)= 0.00162536 RMS(Int)= 0.01185555 Iteration 4 RMS(Cart)= 0.00003746 RMS(Int)= 0.01185553 Iteration 5 RMS(Cart)= 0.00000170 RMS(Int)= 0.01185553 Iteration 6 RMS(Cart)= 0.00000009 RMS(Int)= 0.01185553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64224 -0.00384 0.00977 -0.01363 -0.00390 2.63834 R2 2.64950 -0.00110 -0.01320 0.00139 -0.01201 2.63749 R3 2.04763 0.00249 0.00083 0.00648 0.00731 2.05494 R4 2.64174 0.01241 0.00542 0.03537 0.04095 2.68268 R5 2.05194 0.00179 0.00227 0.00239 0.00466 2.05660 R6 2.62779 0.00380 0.01571 0.00230 0.01865 2.64645 R7 3.10996 -0.05215 -0.27727 -0.13083 -0.41056 2.69940 R8 2.68367 -0.00589 0.02560 -0.04362 -0.01798 2.66569 R9 2.78785 0.00397 -0.01732 0.00217 -0.01832 2.76952 R10 2.64136 -0.00542 0.00667 -0.01821 -0.01169 2.62967 R11 2.05220 0.00105 0.00011 0.00112 0.00123 2.05342 R12 2.04763 0.00253 0.00131 0.00635 0.00766 2.05529 R13 2.06957 -0.00857 -0.03702 0.00406 -0.03295 2.03662 R14 3.38386 -0.00228 0.12533 -0.01833 0.10814 3.49200 R15 2.25486 -0.02679 -0.03121 -0.05204 -0.08325 2.17161 R16 2.02938 0.00881 0.01346 0.02368 0.03714 2.06652 R17 2.81485 -0.03657 -0.03041 -0.06686 -0.09458 2.72027 R18 2.22154 -0.02314 -0.00079 -0.06677 -0.06756 2.15398 R19 3.13050 -0.01315 0.06416 -0.02743 0.03766 3.16816 R20 2.75934 -0.01526 0.01319 -0.01561 -0.00242 2.75692 A1 2.08970 0.00025 0.00099 -0.00241 -0.00162 2.08808 A2 2.10518 -0.00098 -0.00435 -0.00227 -0.00651 2.09866 A3 2.08831 0.00074 0.00336 0.00468 0.00813 2.09644 A4 2.09460 0.00142 -0.00185 0.01550 0.01378 2.10838 A5 2.08786 -0.00193 -0.00731 -0.01155 -0.01893 2.06892 A6 2.09982 0.00054 0.00911 -0.00348 0.00550 2.10533 A7 2.11747 -0.00772 0.01108 -0.04472 -0.03438 2.08309 A8 1.91226 0.01465 -0.03055 0.08708 0.05908 1.97134 A9 2.19777 -0.00454 0.04223 -0.02467 0.00570 2.20348 A10 2.06615 0.00294 -0.02134 0.03025 0.00917 2.07532 A11 2.16148 -0.00797 0.00503 -0.01117 -0.00855 2.15293 A12 2.02161 0.00531 0.02708 -0.02017 0.00780 2.02941 A13 2.10507 0.00246 0.00705 0.00719 0.01418 2.11925 A14 2.09247 -0.00204 0.00387 -0.01580 -0.01191 2.08056 A15 2.08489 -0.00039 -0.01093 0.00902 -0.00194 2.08296 A16 2.09298 0.00064 0.00411 -0.00570 -0.00183 2.09115 A17 2.08727 0.00057 0.00127 0.00744 0.00879 2.09606 A18 2.10290 -0.00122 -0.00540 -0.00177 -0.00708 2.09581 A19 2.02854 -0.00532 -0.13738 0.02641 -0.11591 1.91263 A20 1.88787 0.01537 0.09537 0.05827 0.14338 2.03126 A21 1.53928 0.01564 0.10483 0.11668 0.23844 1.77772 A22 2.18564 -0.01651 -0.02380 -0.11272 -0.14084 2.04480 A23 1.64194 0.00937 0.00802 0.06824 0.08716 1.72910 A24 2.06644 -0.01074 -0.00506 -0.09761 -0.14194 1.92450 A25 2.20278 -0.01855 -0.13297 -0.04174 -0.17834 2.02444 A26 1.90224 0.01314 0.03133 0.04764 0.06667 1.96891 A27 1.98449 -0.00206 0.17233 -0.10230 0.07878 2.06327 A28 1.90312 -0.00057 -0.00933 0.00743 -0.01777 1.88535 A29 1.67588 0.01334 0.02070 0.06679 0.09971 1.77559 A30 1.73084 -0.00291 -0.04292 0.03399 -0.01986 1.71099 A31 2.30927 -0.00391 0.03485 -0.05150 -0.02061 2.28866 A32 1.85359 -0.00325 -0.06802 0.00926 -0.07258 1.78101 A33 2.01234 -0.02224 -0.08391 -0.07947 -0.16605 1.84629 A34 2.20783 0.01047 0.04676 0.00271 -0.01798 2.18985 D1 0.02816 -0.00065 0.00101 -0.01059 -0.00828 0.01988 D2 3.12427 0.00036 -0.00015 0.00108 0.00168 3.12595 D3 -3.11338 -0.00099 -0.00196 -0.01024 -0.01130 -3.12468 D4 -0.01727 0.00002 -0.00312 0.00144 -0.00133 -0.01860 D5 -0.03108 -0.00102 -0.01162 -0.00272 -0.01373 -0.04482 D6 3.11914 -0.00005 -0.00427 0.00135 -0.00315 3.11598 D7 3.11045 -0.00068 -0.00870 -0.00307 -0.01072 3.09973 D8 -0.02251 0.00029 -0.00135 0.00100 -0.00014 -0.02265 D9 -0.01386 0.00246 0.01360 0.02445 0.03433 0.02048 D10 -2.82265 -0.00393 -0.05367 -0.02392 -0.07366 -2.89631 D11 -3.10965 0.00151 0.01518 0.01291 0.02480 -3.08485 D12 0.36474 -0.00488 -0.05209 -0.03547 -0.08320 0.28154 D13 0.00228 -0.00250 -0.01741 -0.02380 -0.03744 -0.03515 D14 2.85492 -0.00040 0.02812 -0.03120 0.00147 2.85639 D15 2.75394 0.00859 0.04195 0.05378 0.09513 2.84907 D16 -0.67661 0.01069 0.08748 0.04637 0.13404 -0.54257 D17 0.78175 0.00934 0.06194 0.04354 0.10116 0.88291 D18 -2.93625 -0.00527 -0.04763 -0.03666 -0.09331 -3.02956 D19 -0.85284 -0.00880 -0.02547 -0.08989 -0.08325 -0.93609 D20 -2.00801 0.00307 0.00080 -0.00441 -0.00735 -2.01536 D21 0.55718 -0.01154 -0.10878 -0.08461 -0.20183 0.35535 D22 2.64059 -0.01507 -0.08661 -0.13784 -0.19176 2.44882 D23 -0.00525 0.00077 0.00672 0.00975 0.01568 0.01043 D24 -3.10500 -0.00025 0.00728 -0.00192 0.00510 -3.09990 D25 -2.88077 0.00100 -0.03193 0.01592 -0.01779 -2.89856 D26 0.30266 -0.00002 -0.03137 0.00425 -0.02837 0.27429 D27 -1.76171 0.00323 0.08874 0.00826 0.08670 -1.67501 D28 0.55627 -0.00172 -0.07712 0.03565 -0.04364 0.51263 D29 2.46883 0.00142 -0.03702 0.05147 0.02360 2.49243 D30 1.09762 0.00499 0.12460 0.00861 0.12497 1.22259 D31 -2.86758 0.00005 -0.04125 0.03600 -0.00537 -2.87296 D32 -0.95502 0.00319 -0.00116 0.05182 0.06186 -0.89316 D33 0.01972 0.00096 0.00786 0.00324 0.01031 0.03004 D34 -3.13058 -0.00001 0.00043 -0.00083 -0.00018 -3.13076 D35 3.11965 0.00194 0.00765 0.01427 0.02067 3.14032 D36 -0.03065 0.00096 0.00022 0.01020 0.01017 -0.02047 D37 -0.39347 0.01155 0.14663 0.05831 0.20352 -0.18995 D38 2.14308 -0.00204 -0.02201 -0.02060 -0.01869 2.12439 D39 2.10648 0.00151 -0.01038 0.03531 0.01536 2.12184 D40 -1.64016 -0.01208 -0.17901 -0.04359 -0.20685 -1.84701 D41 -2.10444 -0.01207 -0.02791 -0.07733 -0.09816 -2.20259 D42 0.43211 -0.02565 -0.19654 -0.15624 -0.32037 0.11174 D43 -0.53957 0.00707 0.11485 -0.01122 0.11722 -0.42235 D44 1.92539 -0.00735 -0.07122 -0.01745 -0.08660 1.83878 D45 -2.61809 0.00584 -0.06773 0.06925 0.00947 -2.60862 D46 0.50232 -0.01847 -0.20388 -0.05422 -0.23283 0.26949 D47 -1.94513 0.01308 0.02738 0.07368 0.12767 -1.81746 Item Value Threshold Converged? Maximum Force 0.052146 0.000450 NO RMS Force 0.010669 0.000300 NO Maximum Displacement 0.377261 0.001800 NO RMS Displacement 0.093334 0.001200 NO Predicted change in Energy=-6.106336D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.635441 -1.184193 -0.069277 2 6 0 -5.240266 -1.143077 -0.101434 3 6 0 -4.548282 0.095634 -0.056024 4 6 0 -5.278237 1.286351 0.046887 5 6 0 -6.687398 1.223387 0.059424 6 6 0 -7.360007 0.007489 -0.015633 7 1 0 -3.085451 -0.554728 -1.348816 8 1 0 -7.155868 -2.138803 -0.088672 9 1 0 -4.692842 -2.083297 -0.128214 10 6 0 -3.170877 -0.022317 -0.415675 11 6 0 -4.682352 2.565020 0.444151 12 1 0 -7.259083 2.146595 0.099630 13 1 0 -8.447388 -0.014970 -0.014392 14 1 0 -4.773370 2.828182 1.501662 15 8 0 -3.294774 2.672293 0.076327 16 16 0 -2.136355 1.495331 -0.212706 17 8 0 -1.061140 1.123465 0.700541 18 1 0 -5.055691 3.514568 -0.063986 19 1 0 -2.810480 -0.848042 0.297676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396151 0.000000 3 C 2.448339 1.419615 0.000000 4 C 2.821186 2.434248 1.400441 0.000000 5 C 2.411578 2.778528 2.420945 1.410622 0.000000 6 C 1.395701 2.413393 2.813396 2.444005 1.391561 7 H 3.825686 2.558387 2.057706 3.185258 4.256624 8 H 1.087428 2.158973 3.434134 3.908396 3.397899 9 H 2.141390 1.088303 2.184914 3.424599 3.866215 10 C 3.670579 2.374283 1.428463 2.523399 3.760773 11 C 4.258494 3.789316 2.523097 1.465569 2.442991 12 H 3.392877 3.864970 3.402810 2.160220 1.086625 13 H 2.157138 3.400857 3.900896 3.426471 2.153262 14 H 4.694072 4.307993 3.153391 2.179106 2.884254 15 O 5.104287 4.286442 2.868444 2.419882 3.689107 16 S 5.238530 4.075272 2.793044 3.159507 4.567275 17 O 6.082001 4.821355 3.713352 4.270562 5.663549 18 H 4.957216 4.661451 3.456391 2.242045 2.815530 19 H 3.857199 2.479959 2.008877 3.272363 4.402054 6 7 8 9 10 6 C 0.000000 7 H 4.512792 0.000000 8 H 2.157215 4.545938 0.000000 9 H 3.390845 2.531817 2.463969 0.000000 10 C 4.208293 1.077734 4.524003 2.578110 0.000000 11 C 3.731247 3.936705 5.341174 4.683435 3.117398 12 H 2.144585 5.178257 4.290775 4.952726 4.656517 13 H 1.087614 5.551791 2.486807 4.288070 5.291753 14 H 4.116938 4.734804 5.733795 5.175481 3.790714 15 O 4.861662 3.533909 6.171055 4.961055 2.741959 16 S 5.434983 2.528689 6.198211 4.398789 1.847887 17 O 6.436927 3.333771 6.957798 4.915223 2.647592 18 H 4.196642 4.700191 6.030917 5.609980 4.023153 19 H 4.639859 1.694868 4.549476 2.291402 1.149164 11 12 13 14 15 11 C 0.000000 12 H 2.633120 0.000000 13 H 4.587168 2.469298 0.000000 14 H 1.093557 2.934113 4.886751 0.000000 15 O 1.439505 3.999081 5.811974 2.059643 0.000000 16 S 2.838625 5.173397 6.492262 3.416050 1.676519 17 O 3.906019 6.310498 7.507584 4.162752 2.788840 18 H 1.139836 2.598664 4.895273 1.732652 1.957024 19 H 3.895428 5.366298 5.706674 4.337874 3.560379 16 17 18 19 16 S 0.000000 17 O 1.458900 0.000000 18 H 3.552740 4.717871 0.000000 19 H 2.491251 2.666333 4.919771 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 2.944035 -1.063584 -0.106181 2 6 0 1.623407 -1.515900 -0.081856 3 6 0 0.542589 -0.599455 0.003411 4 6 0 0.809101 0.774941 0.038637 5 6 0 2.151031 1.209715 0.031527 6 6 0 3.206655 0.304595 -0.021930 7 1 0 -0.562563 -1.853093 1.203904 8 1 0 3.764452 -1.772669 -0.187507 9 1 0 1.438452 -2.585254 -0.163567 10 6 0 -0.696099 -1.228450 0.335860 11 6 0 -0.206253 1.799522 -0.220559 12 1 0 2.364231 2.273129 0.098232 13 1 0 4.233322 0.663518 -0.016156 14 1 0 -0.244629 2.188656 -1.241817 15 8 0 -1.532597 1.375792 0.144732 16 16 0 -2.199723 -0.155185 0.292266 17 8 0 -3.105522 -0.779830 -0.665720 18 1 0 -0.171432 2.759945 0.392305 19 1 0 -0.768107 -2.047274 -0.467210 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2906223 0.6875283 0.5468718 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 339.3230242614 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\tutorial 3-opt+freqnaphthalene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 0.011034 0.001118 -0.008198 Ang= 1.58 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) = -0.475687297155E-01 A.U. after 19 cycles NFock= 18 Conv=0.32D-08 -V/T= 0.9986 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 0.007617796 -0.002961305 0.000860604 2 6 -0.016459475 0.000021520 0.005757710 3 6 -0.048061065 -0.000774181 -0.015313617 4 6 -0.018654597 -0.012637052 0.016366382 5 6 -0.001176205 -0.000315196 -0.003534283 6 6 -0.002687647 0.004100321 0.000211576 7 1 0.010119691 0.005035055 -0.019062994 8 1 -0.000129940 -0.000805847 -0.000229972 9 1 0.000905743 0.000618759 -0.001603237 10 6 0.043637454 -0.010198841 0.035831832 11 6 0.024891458 0.030630969 -0.014790846 12 1 -0.001073342 0.001632173 0.001392053 13 1 -0.000752249 0.000085265 -0.000364819 14 1 0.001118258 -0.007090998 0.009211988 15 8 0.008156744 -0.005428463 0.004147431 16 16 -0.003585172 0.000040870 -0.016626482 17 8 -0.014035534 0.001217881 0.004029697 18 1 -0.003064815 -0.013499212 -0.000907644 19 1 0.013232897 0.010328282 -0.005375380 ------------------------------------------------------------------- Cartesian Forces: Max 0.048061065 RMS 0.013609721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059376814 RMS 0.008521808 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.98D-02 DEPred=-6.11D-02 R= 8.16D-01 TightC=F SS= 1.41D+00 RLast= 9.52D-01 DXNew= 2.4000D+00 2.8552D+00 Trust test= 8.16D-01 RLast= 9.52D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00847 0.01127 0.01452 0.01871 0.02003 Eigenvalues --- 0.02015 0.02122 0.02154 0.02198 0.02288 Eigenvalues --- 0.04039 0.04632 0.05666 0.06110 0.06837 Eigenvalues --- 0.07979 0.10712 0.12523 0.12749 0.13282 Eigenvalues --- 0.15981 0.15994 0.15999 0.16009 0.16659 Eigenvalues --- 0.18742 0.20721 0.21994 0.22228 0.22813 Eigenvalues --- 0.23662 0.24356 0.27425 0.33605 0.33655 Eigenvalues --- 0.33675 0.33685 0.34869 0.37162 0.37283 Eigenvalues --- 0.38179 0.39113 0.40987 0.42088 0.42890 Eigenvalues --- 0.47759 0.48479 0.50059 0.67356 1.15876 Eigenvalues --- 1.28443 RFO step: Lambda=-3.41187702D-02 EMin= 8.46972350D-03 Quartic linear search produced a step of 0.01059. Iteration 1 RMS(Cart)= 0.07641904 RMS(Int)= 0.00397561 Iteration 2 RMS(Cart)= 0.00448382 RMS(Int)= 0.00168915 Iteration 3 RMS(Cart)= 0.00001731 RMS(Int)= 0.00168908 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00168908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63834 -0.00379 -0.00004 -0.00687 -0.00704 2.63130 R2 2.63749 0.00485 -0.00013 0.00627 0.00575 2.64324 R3 2.05494 0.00077 0.00008 0.00455 0.00463 2.05957 R4 2.68268 0.00529 0.00043 0.01684 0.01751 2.70020 R5 2.05660 -0.00004 0.00005 0.00265 0.00270 2.05929 R6 2.64645 0.00390 0.00020 0.01409 0.01473 2.66118 R7 2.69940 0.05938 -0.00435 0.17962 0.17511 2.87451 R8 2.66569 0.00190 -0.00019 0.00584 0.00580 2.67149 R9 2.76952 0.01809 -0.00019 0.07236 0.07216 2.84169 R10 2.62967 -0.00075 -0.00012 -0.00241 -0.00273 2.62694 R11 2.05342 0.00200 0.00001 0.00662 0.00663 2.06005 R12 2.05529 0.00075 0.00008 0.00477 0.00485 2.06014 R13 2.03662 0.01482 -0.00035 0.01677 0.01642 2.05305 R14 3.49200 -0.01026 0.00115 -0.01226 -0.01125 3.48075 R15 2.17161 -0.00661 -0.00088 -0.04412 -0.04500 2.12661 R16 2.06652 0.00711 0.00039 0.02120 0.02159 2.08811 R17 2.72027 -0.00424 -0.00100 -0.03786 -0.03862 2.68165 R18 2.15398 -0.00984 -0.00072 -0.04039 -0.04111 2.11287 R19 3.16816 -0.01415 0.00040 -0.01912 -0.01873 3.14943 R20 2.75692 -0.00813 -0.00003 -0.01036 -0.01039 2.74653 A1 2.08808 0.00129 -0.00002 0.00399 0.00384 2.09192 A2 2.09866 -0.00093 -0.00007 -0.00449 -0.00450 2.09416 A3 2.09644 -0.00036 0.00009 0.00049 0.00063 2.09707 A4 2.10838 0.00291 0.00015 0.00816 0.00878 2.11716 A5 2.06892 -0.00035 -0.00020 -0.00072 -0.00121 2.06772 A6 2.10533 -0.00254 0.00006 -0.00717 -0.00736 2.09797 A7 2.08309 -0.00623 -0.00036 -0.01928 -0.02035 2.06274 A8 1.97134 0.01836 0.00063 0.07414 0.07369 2.04503 A9 2.20348 -0.01102 0.00006 -0.03164 -0.03540 2.16808 A10 2.07532 0.00419 0.00010 0.00976 0.00964 2.08497 A11 2.15293 -0.00691 -0.00009 -0.01470 -0.01486 2.13807 A12 2.02941 0.00312 0.00008 0.01809 0.01694 2.04635 A13 2.11925 -0.00095 0.00015 -0.00068 -0.00024 2.11901 A14 2.08056 0.00050 -0.00013 0.00035 0.00007 2.08063 A15 2.08296 0.00046 -0.00002 0.00056 0.00035 2.08331 A16 2.09115 -0.00125 -0.00002 -0.00309 -0.00330 2.08785 A17 2.09606 0.00071 0.00009 0.00268 0.00287 2.09893 A18 2.09581 0.00054 -0.00008 0.00034 0.00035 2.09617 A19 1.91263 0.01067 -0.00123 0.02610 0.02135 1.93398 A20 2.03126 -0.00095 0.00152 0.02675 0.02673 2.05799 A21 1.77772 0.01281 0.00253 0.12222 0.12592 1.90364 A22 2.04480 -0.01424 -0.00149 -0.12654 -0.12796 1.91684 A23 1.72910 0.00420 0.00092 0.05652 0.04983 1.77893 A24 1.92450 -0.00865 -0.00150 -0.06858 -0.07488 1.84962 A25 2.02444 -0.00779 -0.00189 -0.07801 -0.07919 1.94525 A26 1.96891 0.01148 0.00071 0.05808 0.05921 2.02811 A27 2.06327 -0.00994 0.00083 -0.03255 -0.03363 2.02964 A28 1.88535 -0.00240 -0.00019 -0.02681 -0.02728 1.85807 A29 1.77559 0.00878 0.00106 0.07057 0.07099 1.84659 A30 1.71099 0.00095 -0.00021 0.02253 0.02325 1.73424 A31 2.28866 0.00015 -0.00022 0.00090 -0.00126 2.28741 A32 1.78101 0.00940 -0.00077 0.01658 0.01358 1.79460 A33 1.84629 -0.00900 -0.00176 -0.07116 -0.07461 1.77168 A34 2.18985 -0.00722 -0.00019 -0.05345 -0.05781 2.13205 D1 0.01988 -0.00046 -0.00009 -0.00474 -0.00506 0.01482 D2 3.12595 0.00016 0.00002 0.00367 0.00275 3.12871 D3 -3.12468 -0.00056 -0.00012 -0.00990 -0.00984 -3.13451 D4 -0.01860 0.00007 -0.00001 -0.00149 -0.00203 -0.02063 D5 -0.04482 -0.00026 -0.00015 -0.01054 -0.01029 -0.05511 D6 3.11598 -0.00007 -0.00003 -0.00626 -0.00623 3.10976 D7 3.09973 -0.00016 -0.00011 -0.00538 -0.00550 3.09424 D8 -0.02265 0.00003 0.00000 -0.00110 -0.00143 -0.02408 D9 0.02048 0.00110 0.00036 0.02774 0.02743 0.04791 D10 -2.89631 -0.00240 -0.00078 -0.06998 -0.07302 -2.96933 D11 -3.08485 0.00042 0.00026 0.01901 0.01935 -3.06551 D12 0.28154 -0.00309 -0.00088 -0.07871 -0.08110 0.20044 D13 -0.03515 -0.00115 -0.00040 -0.03515 -0.03462 -0.06977 D14 2.85639 0.00134 0.00002 0.03089 0.03275 2.88914 D15 2.84907 0.00706 0.00101 0.09170 0.08890 2.93797 D16 -0.54257 0.00955 0.00142 0.15774 0.15626 -0.38631 D17 0.88291 0.00870 0.00107 0.09620 0.10080 0.98371 D18 -3.02956 -0.00230 -0.00099 -0.03980 -0.04058 -3.07014 D19 -0.93609 -0.00460 -0.00088 -0.02562 -0.02492 -0.96101 D20 -2.01536 0.00376 -0.00008 -0.01296 -0.00991 -2.02527 D21 0.35535 -0.00725 -0.00214 -0.14896 -0.15129 0.20406 D22 2.44882 -0.00954 -0.00203 -0.13478 -0.13563 2.31319 D23 0.01043 0.00054 0.00017 0.02082 0.02071 0.03114 D24 -3.09990 -0.00004 0.00005 0.01225 0.01275 -3.08715 D25 -2.89856 -0.00032 -0.00019 -0.03603 -0.03869 -2.93725 D26 0.27429 -0.00091 -0.00030 -0.04460 -0.04665 0.22764 D27 -1.67501 -0.00056 0.00092 -0.00240 -0.00241 -1.67742 D28 0.51263 -0.00036 -0.00046 -0.05527 -0.05747 0.45516 D29 2.49243 0.00284 0.00025 -0.00327 -0.00487 2.48755 D30 1.22259 0.00206 0.00132 0.06110 0.06271 1.28530 D31 -2.87296 0.00225 -0.00006 0.00822 0.00765 -2.86531 D32 -0.89316 0.00546 0.00066 0.06023 0.06025 -0.83291 D33 0.03004 0.00021 0.00011 0.00249 0.00249 0.03253 D34 -3.13076 0.00001 0.00000 -0.00176 -0.00154 -3.13230 D35 3.14032 0.00079 0.00022 0.01106 0.01046 -3.13240 D36 -0.02047 0.00060 0.00011 0.00681 0.00643 -0.01404 D37 -0.18995 0.00436 0.00216 0.08631 0.08956 -0.10039 D38 2.12439 -0.00363 -0.00020 -0.00603 -0.00621 2.11818 D39 2.12184 0.00411 0.00016 0.01438 0.01523 2.13708 D40 -1.84701 -0.00388 -0.00219 -0.07796 -0.08054 -1.92754 D41 -2.20259 -0.00528 -0.00104 -0.03874 -0.03461 -2.23721 D42 0.11174 -0.01327 -0.00339 -0.13108 -0.13038 -0.01864 D43 -0.42235 0.00026 0.00124 0.02076 0.02068 -0.40167 D44 1.83878 -0.00322 -0.00092 -0.06014 -0.06258 1.77620 D45 -2.60862 0.00603 0.00010 0.01807 0.01563 -2.59299 D46 0.26949 -0.00243 -0.00247 -0.04044 -0.04231 0.22719 D47 -1.81746 0.00592 0.00135 0.07753 0.07884 -1.73862 Item Value Threshold Converged? Maximum Force 0.059377 0.000450 NO RMS Force 0.008522 0.000300 NO Maximum Displacement 0.370557 0.001800 NO RMS Displacement 0.076414 0.001200 NO Predicted change in Energy=-2.188012D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.705489 -1.190362 -0.064703 2 6 0 -5.314186 -1.175012 -0.118452 3 6 0 -4.583663 0.052717 -0.091519 4 6 0 -5.305709 1.253380 0.050576 5 6 0 -6.718690 1.216172 0.075538 6 6 0 -7.413235 0.014403 -0.000536 7 1 0 -2.911990 -0.483236 -1.351111 8 1 0 -7.240767 -2.139612 -0.079990 9 1 0 -4.785204 -2.127014 -0.155618 10 6 0 -3.092957 -0.019394 -0.385492 11 6 0 -4.644908 2.556307 0.406956 12 1 0 -7.274588 2.152090 0.134082 13 1 0 -8.503341 0.011179 0.011834 14 1 0 -4.703479 2.755626 1.492233 15 8 0 -3.278032 2.684466 0.047811 16 16 0 -2.110037 1.531873 -0.243542 17 8 0 -1.123830 1.159764 0.757112 18 1 0 -5.050807 3.470407 -0.092823 19 1 0 -2.614389 -0.754864 0.319116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392425 0.000000 3 C 2.459290 1.428883 0.000000 4 C 2.818607 2.434282 1.408238 0.000000 5 C 2.410653 2.779932 2.437186 1.413691 0.000000 6 C 1.398743 2.415496 2.831294 2.445270 1.390118 7 H 4.067617 2.787211 2.160627 3.272683 4.406164 8 H 1.089878 2.154912 3.444799 3.908183 3.399712 9 H 2.138476 1.089730 2.189966 3.426442 3.868940 10 C 3.811096 2.518059 1.521126 2.589668 3.858123 11 C 4.301858 3.827104 2.553467 1.503756 2.491259 12 H 3.396376 3.869955 3.420429 2.165903 1.090133 13 H 2.163754 3.405104 3.921260 3.430658 2.154309 14 H 4.690726 4.291525 3.135019 2.167441 2.904827 15 O 5.174400 4.366823 2.941121 2.481832 3.740960 16 S 5.344223 4.196361 2.886146 3.221239 4.630460 17 O 6.111742 4.876154 3.730439 4.242177 5.636504 18 H 4.945859 4.652949 3.449468 2.236235 2.809226 19 H 4.132078 2.767109 2.167683 3.368733 4.559561 6 7 8 9 10 6 C 0.000000 7 H 4.725770 0.000000 8 H 2.162369 4.806001 0.000000 9 H 3.393563 2.764080 2.456760 0.000000 10 C 4.337527 1.086425 4.668296 2.712674 0.000000 11 C 3.780339 3.915690 5.387695 4.719075 3.109785 12 H 2.146403 5.308766 4.297171 4.959000 4.740394 13 H 1.090181 5.776268 2.495682 4.292371 5.425040 14 H 4.133454 4.667362 5.733505 5.153859 3.717576 15 O 4.922548 3.482141 6.244305 5.046117 2.744607 16 S 5.521384 2.435262 6.311176 4.533398 1.841931 17 O 6.437585 3.215831 7.000253 5.004163 2.563868 18 H 4.187308 4.667881 6.022326 5.604070 4.012174 19 H 4.870613 1.718140 4.845636 2.611628 1.125351 11 12 13 14 15 11 C 0.000000 12 H 2.674522 0.000000 13 H 4.639106 2.471493 0.000000 14 H 1.104982 2.969752 4.915539 0.000000 15 O 1.419070 4.032781 5.869550 2.030595 0.000000 16 S 2.810371 5.215348 6.576630 3.352079 1.666605 17 O 3.804067 6.261365 7.505456 3.987614 2.732839 18 H 1.118084 2.595120 4.888477 1.773118 1.944277 19 H 3.885174 5.495641 5.946511 4.250182 3.513264 16 17 18 19 16 S 0.000000 17 O 1.453402 0.000000 18 H 3.525444 4.634933 0.000000 19 H 2.408344 2.465646 4.894767 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 3.011492 -1.030519 -0.098621 2 6 0 1.707183 -1.516323 -0.058366 3 6 0 0.588303 -0.632532 0.035061 4 6 0 0.833477 0.754173 0.026587 5 6 0 2.166581 1.224461 0.012912 6 6 0 3.243965 0.347028 -0.029320 7 1 0 -0.749761 -1.852298 1.214071 8 1 0 3.848819 -1.723788 -0.176678 9 1 0 1.551412 -2.592723 -0.126269 10 6 0 -0.771364 -1.259252 0.304044 11 6 0 -0.255861 1.765962 -0.199039 12 1 0 2.352630 2.297647 0.058165 13 1 0 4.263597 0.732831 -0.030365 14 1 0 -0.301299 2.081816 -1.256941 15 8 0 -1.569046 1.362757 0.156951 16 16 0 -2.244000 -0.152929 0.314129 17 8 0 -3.060953 -0.748030 -0.730295 18 1 0 -0.187091 2.709049 0.397594 19 1 0 -0.976966 -2.041467 -0.478442 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3005342 0.6678074 0.5366389 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 337.7761948321 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\tutorial 3-opt+freqnaphthalene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000989 0.001912 -0.002820 Ang= -0.41 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) = -0.634394359727E-01 A.U. after 18 cycles NFock= 17 Conv=0.23D-08 -V/T= 0.9981 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 0.004155565 -0.001128294 -0.000296021 2 6 0.007761754 0.010665550 0.001441657 3 6 0.006455725 -0.006265734 -0.015117016 4 6 0.003454445 -0.004258887 0.009789229 5 6 0.005103472 0.003246132 -0.002488566 6 6 -0.001752692 0.002143355 0.000942693 7 1 -0.000864840 0.000996108 -0.009763985 8 1 0.000125858 0.000393722 -0.000000131 9 1 0.001929579 0.002171902 -0.001554951 10 6 -0.020237356 -0.002003428 0.023777187 11 6 0.002821001 0.001177183 -0.002863657 12 1 0.000411965 0.000163726 0.001194841 13 1 0.000764695 -0.000193772 -0.000306190 14 1 -0.000816276 -0.003626271 0.004253470 15 8 0.011686513 -0.002946665 -0.003892111 16 16 -0.011303607 -0.001997360 -0.009776340 17 8 -0.001412869 0.003798685 0.007806203 18 1 -0.005070421 -0.005751040 -0.002190208 19 1 -0.003212510 0.003415087 -0.000956104 ------------------------------------------------------------------- Cartesian Forces: Max 0.023777187 RMS 0.006450620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027633415 RMS 0.004607492 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.59D-02 DEPred=-2.19D-02 R= 7.25D-01 TightC=F SS= 1.41D+00 RLast= 5.31D-01 DXNew= 4.0363D+00 1.5918D+00 Trust test= 7.25D-01 RLast= 5.31D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00832 0.01070 0.01412 0.01874 0.02002 Eigenvalues --- 0.02015 0.02121 0.02153 0.02199 0.02288 Eigenvalues --- 0.03983 0.04851 0.05531 0.06444 0.06965 Eigenvalues --- 0.07785 0.11360 0.12089 0.12622 0.13020 Eigenvalues --- 0.15960 0.15993 0.15999 0.16012 0.16241 Eigenvalues --- 0.18767 0.20747 0.21993 0.22315 0.23422 Eigenvalues --- 0.23837 0.24860 0.33170 0.33618 0.33650 Eigenvalues --- 0.33674 0.33688 0.35007 0.37160 0.37238 Eigenvalues --- 0.37591 0.39888 0.41767 0.42333 0.46598 Eigenvalues --- 0.48423 0.49648 0.50572 0.67775 1.16002 Eigenvalues --- 1.28646 RFO step: Lambda=-9.49389762D-03 EMin= 8.31769578D-03 Quartic linear search produced a step of -0.02707. Iteration 1 RMS(Cart)= 0.04968142 RMS(Int)= 0.00199081 Iteration 2 RMS(Cart)= 0.00209926 RMS(Int)= 0.00053179 Iteration 3 RMS(Cart)= 0.00000424 RMS(Int)= 0.00053178 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63130 -0.00265 0.00019 -0.00742 -0.00728 2.62403 R2 2.64324 0.00223 -0.00016 0.00841 0.00821 2.65145 R3 2.05957 -0.00040 -0.00013 -0.00014 -0.00027 2.05930 R4 2.70020 -0.01809 -0.00047 -0.03460 -0.03507 2.66513 R5 2.05929 -0.00091 -0.00007 -0.00235 -0.00243 2.05687 R6 2.66118 -0.00921 -0.00040 -0.01329 -0.01404 2.64715 R7 2.87451 -0.02763 -0.00474 -0.06172 -0.06682 2.80769 R8 2.67149 -0.00627 -0.00016 -0.01174 -0.01186 2.65963 R9 2.84169 -0.00741 -0.00195 -0.00568 -0.00773 2.83396 R10 2.62694 -0.00061 0.00007 -0.00142 -0.00137 2.62557 R11 2.06005 -0.00001 -0.00018 0.00162 0.00144 2.06150 R12 2.06014 -0.00077 -0.00013 -0.00115 -0.00128 2.05887 R13 2.05305 0.00811 -0.00044 0.02949 0.02905 2.08209 R14 3.48075 -0.00372 0.00030 -0.00188 -0.00152 3.47922 R15 2.12661 -0.00420 0.00122 -0.01897 -0.01775 2.10886 R16 2.08811 0.00357 -0.00058 0.01615 0.01556 2.10368 R17 2.68165 0.00176 0.00105 -0.00491 -0.00355 2.67810 R18 2.11287 -0.00188 0.00111 -0.01446 -0.01335 2.09952 R19 3.14943 -0.01103 0.00051 -0.01416 -0.01322 3.13621 R20 2.74653 0.00344 0.00028 -0.00037 -0.00009 2.74644 A1 2.09192 -0.00094 -0.00010 0.00030 0.00011 2.09203 A2 2.09416 0.00056 0.00012 -0.00037 -0.00020 2.09396 A3 2.09707 0.00039 -0.00002 0.00006 0.00009 2.09716 A4 2.11716 -0.00063 -0.00024 -0.00102 -0.00132 2.11584 A5 2.06772 0.00313 0.00003 0.01768 0.01769 2.08540 A6 2.09797 -0.00250 0.00020 -0.01625 -0.01608 2.08189 A7 2.06274 0.00516 0.00055 0.00618 0.00681 2.06955 A8 2.04503 -0.00610 -0.00199 0.00307 0.00095 2.04598 A9 2.16808 0.00124 0.00096 0.00072 -0.00130 2.16678 A10 2.08497 0.00107 -0.00026 0.00581 0.00541 2.09037 A11 2.13807 0.00255 0.00040 0.01680 0.01460 2.15267 A12 2.04635 -0.00339 -0.00046 -0.00902 -0.00991 2.03644 A13 2.11901 -0.00258 0.00001 -0.00798 -0.00797 2.11104 A14 2.08063 0.00083 0.00000 0.00185 0.00180 2.08243 A15 2.08331 0.00175 -0.00001 0.00644 0.00638 2.08969 A16 2.08785 -0.00205 0.00009 -0.00432 -0.00431 2.08354 A17 2.09893 0.00081 -0.00008 0.00145 0.00139 2.10032 A18 2.09617 0.00125 -0.00001 0.00309 0.00310 2.09926 A19 1.93398 0.00032 -0.00058 -0.00173 -0.00239 1.93159 A20 2.05799 0.00160 -0.00072 0.01632 0.01377 2.07175 A21 1.90364 -0.00295 -0.00341 0.02962 0.02649 1.93013 A22 1.91684 -0.00348 0.00346 -0.06525 -0.06145 1.85539 A23 1.77893 0.00274 -0.00135 0.03546 0.03384 1.81277 A24 1.84962 0.00204 0.00203 -0.00927 -0.00705 1.84257 A25 1.94525 -0.00199 0.00214 -0.03368 -0.03180 1.91345 A26 2.02811 0.00014 -0.00160 0.02107 0.01898 2.04709 A27 2.02964 -0.00788 0.00091 -0.06250 -0.06187 1.96776 A28 1.85807 0.00232 0.00074 0.00267 0.00362 1.86169 A29 1.84659 0.00426 -0.00192 0.04066 0.03737 1.88396 A30 1.73424 0.00469 -0.00063 0.04463 0.04480 1.77904 A31 2.28741 -0.00831 0.00003 -0.04425 -0.04482 2.24259 A32 1.79460 0.00283 -0.00037 0.01472 0.01374 1.80834 A33 1.77168 0.00305 0.00202 -0.00108 0.00096 1.77264 A34 2.13205 -0.00717 0.00156 -0.06961 -0.06795 2.06410 D1 0.01482 -0.00030 0.00014 -0.00766 -0.00756 0.00726 D2 3.12871 -0.00022 -0.00007 0.00890 0.00906 3.13777 D3 -3.13451 -0.00002 0.00027 -0.00770 -0.00750 3.14117 D4 -0.02063 0.00006 0.00005 0.00886 0.00912 -0.01151 D5 -0.05511 0.00056 0.00028 0.00583 0.00611 -0.04900 D6 3.10976 0.00006 0.00017 -0.00518 -0.00492 3.10483 D7 3.09424 0.00028 0.00015 0.00588 0.00605 3.10029 D8 -0.02408 -0.00022 0.00004 -0.00513 -0.00498 -0.02906 D9 0.04791 0.00005 -0.00074 0.01809 0.01746 0.06536 D10 -2.96933 -0.00260 0.00198 -0.06598 -0.06375 -3.03308 D11 -3.06551 -0.00013 -0.00052 0.00072 0.00035 -3.06516 D12 0.20044 -0.00278 0.00220 -0.08335 -0.08087 0.11958 D13 -0.06977 0.00002 0.00094 -0.02676 -0.02605 -0.09582 D14 2.88914 0.00115 -0.00089 0.06145 0.06112 2.95026 D15 2.93797 0.00235 -0.00241 0.06396 0.06145 2.99941 D16 -0.38631 0.00348 -0.00423 0.15216 0.14862 -0.23769 D17 0.98371 0.00184 -0.00273 0.02457 0.02201 1.00572 D18 -3.07014 -0.00144 0.00110 -0.05653 -0.05570 -3.12584 D19 -0.96101 0.00002 0.00067 -0.03282 -0.03235 -0.99336 D20 -2.02527 -0.00126 0.00027 -0.06552 -0.06482 -2.09009 D21 0.20406 -0.00453 0.00410 -0.14662 -0.14252 0.06154 D22 2.31319 -0.00307 0.00367 -0.12292 -0.11918 2.19401 D23 0.03114 -0.00016 -0.00056 0.02526 0.02465 0.05580 D24 -3.08715 -0.00026 -0.00035 0.00959 0.00911 -3.07804 D25 -2.93725 -0.00182 0.00105 -0.06096 -0.05926 -2.99652 D26 0.22764 -0.00192 0.00126 -0.07663 -0.07481 0.15283 D27 -1.67742 -0.00085 0.00007 -0.03722 -0.03672 -1.71415 D28 0.45516 0.00076 0.00156 -0.04520 -0.04381 0.41135 D29 2.48755 0.00103 0.00013 -0.01700 -0.01778 2.46978 D30 1.28530 0.00068 -0.00170 0.05054 0.04938 1.33467 D31 -2.86531 0.00229 -0.00021 0.04256 0.04229 -2.82302 D32 -0.83291 0.00255 -0.00163 0.07076 0.06832 -0.76459 D33 0.03253 -0.00036 -0.00007 -0.01490 -0.01485 0.01767 D34 -3.13230 0.00013 0.00004 -0.00393 -0.00385 -3.13615 D35 -3.13240 -0.00028 -0.00028 0.00073 0.00070 -3.13170 D36 -0.01404 0.00021 -0.00017 0.01170 0.01170 -0.00235 D37 -0.10039 0.00063 -0.00242 0.04979 0.04745 -0.05294 D38 2.11818 -0.00478 0.00017 -0.02173 -0.02171 2.09646 D39 2.13708 -0.00084 -0.00041 -0.00090 -0.00109 2.13598 D40 -1.92754 -0.00625 0.00218 -0.07242 -0.07025 -1.99780 D41 -2.23721 0.00179 0.00094 0.00722 0.00845 -2.22875 D42 -0.01864 -0.00362 0.00353 -0.06430 -0.06070 -0.07935 D43 -0.40167 -0.00240 -0.00056 -0.03848 -0.03886 -0.44053 D44 1.77620 -0.00306 0.00169 -0.06590 -0.06464 1.71156 D45 -2.59299 0.00394 -0.00042 -0.00461 -0.00510 -2.59809 D46 0.22719 0.00181 0.00115 0.03020 0.03138 0.25857 D47 -1.73862 -0.00067 -0.00213 0.05558 0.05344 -1.68518 Item Value Threshold Converged? Maximum Force 0.027633 0.000450 NO RMS Force 0.004607 0.000300 NO Maximum Displacement 0.155463 0.001800 NO RMS Displacement 0.050201 0.001200 NO Predicted change in Energy=-5.623561D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.697808 -1.180919 -0.086680 2 6 0 -5.311126 -1.169581 -0.158265 3 6 0 -4.586665 0.039728 -0.116438 4 6 0 -5.289562 1.235461 0.079585 5 6 0 -6.696503 1.221520 0.113364 6 6 0 -7.401772 0.028023 0.020764 7 1 0 -2.900510 -0.501042 -1.317143 8 1 0 -7.237057 -2.127248 -0.121252 9 1 0 -4.771081 -2.111243 -0.237886 10 6 0 -3.120139 -0.038299 -0.341650 11 6 0 -4.621783 2.544578 0.378398 12 1 0 -7.237891 2.164012 0.206456 13 1 0 -8.491047 0.030474 0.042999 14 1 0 -4.648610 2.736517 1.474615 15 8 0 -3.272051 2.693039 -0.027329 16 16 0 -2.130911 1.512883 -0.270909 17 8 0 -1.204051 1.218376 0.809105 18 1 0 -5.110522 3.402299 -0.131319 19 1 0 -2.646213 -0.729692 0.395055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388575 0.000000 3 C 2.438809 1.410327 0.000000 4 C 2.801730 2.416871 1.400810 0.000000 5 C 2.410754 2.776764 2.429168 1.407415 0.000000 6 C 1.403086 2.416011 2.818474 2.433680 1.389394 7 H 4.049165 2.756993 2.139449 3.267087 4.407168 8 H 1.089736 2.151211 3.423505 3.891129 3.400219 9 H 2.144911 1.088446 2.162275 3.401476 3.864963 10 C 3.764346 2.472620 1.485767 2.550745 3.818973 11 C 4.290163 3.815517 2.553501 1.499668 2.474911 12 H 3.400908 3.867594 3.412600 2.162010 1.090897 13 H 2.167948 3.404782 3.907648 3.420941 2.154979 14 H 4.688620 4.285187 3.131766 2.147114 2.888267 15 O 5.171738 4.369760 2.962466 2.491247 3.729883 16 S 5.305379 4.161978 2.867886 3.190123 4.590989 17 O 6.061387 4.848320 3.699718 4.150168 5.536343 18 H 4.850500 4.576358 3.403165 2.184427 2.707582 19 H 4.105008 2.757068 2.149182 3.308873 4.504600 6 7 8 9 10 6 C 0.000000 7 H 4.725597 0.000000 8 H 2.166216 4.783339 0.000000 9 H 3.400573 2.693804 2.468785 0.000000 10 C 4.297455 1.101796 4.621827 2.652069 0.000000 11 C 3.766868 3.887600 5.377291 4.698804 3.073216 12 H 2.150299 5.313825 4.303754 4.955844 4.701752 13 H 1.089505 5.778114 2.501046 4.301627 5.385103 14 H 4.126685 4.618609 5.736119 5.142804 3.651663 15 O 4.915203 3.464652 6.242216 5.037117 2.753558 16 S 5.483781 2.396410 6.272613 4.483957 1.841126 17 O 6.360045 3.217966 6.961029 4.990617 2.564150 18 H 4.081507 4.639655 5.924368 5.525009 3.980399 19 H 4.830069 1.746015 4.826549 2.612347 1.115959 11 12 13 14 15 11 C 0.000000 12 H 2.649229 0.000000 13 H 4.626491 2.479739 0.000000 14 H 1.113217 2.939450 4.912893 0.000000 15 O 1.417191 4.007793 5.859361 2.037802 0.000000 16 S 2.773163 5.170405 6.538150 3.298930 1.659608 17 O 3.691235 6.137152 7.422826 3.822649 2.674113 18 H 1.111019 2.484581 4.777818 1.798792 1.973281 19 H 3.824134 5.430708 5.904564 4.146040 3.505021 16 17 18 19 16 S 0.000000 17 O 1.453353 0.000000 18 H 3.530929 4.573230 0.000000 19 H 2.395451 2.458910 4.839756 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 3.004646 -1.002475 -0.077767 2 6 0 1.710807 -1.503627 -0.023279 3 6 0 0.595993 -0.643156 0.052888 4 6 0 0.811546 0.739661 -0.007289 5 6 0 2.126192 1.241892 -0.024197 6 6 0 3.218727 0.383873 -0.048462 7 1 0 -0.746718 -1.880218 1.168256 8 1 0 3.851306 -1.686076 -0.135897 9 1 0 1.551665 -2.580043 -0.050045 10 6 0 -0.735741 -1.271844 0.249717 11 6 0 -0.293453 1.739514 -0.175441 12 1 0 2.285930 2.320947 -0.010722 13 1 0 4.231842 0.784569 -0.056264 14 1 0 -0.366942 2.039429 -1.244975 15 8 0 -1.593863 1.344481 0.226198 16 16 0 -2.222014 -0.188171 0.329650 17 8 0 -3.006816 -0.687135 -0.787200 18 1 0 -0.136143 2.659101 0.427864 19 1 0 -0.945589 -2.008762 -0.561627 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3202033 0.6779117 0.5460625 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 339.1411742357 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\tutorial 3-opt+freqnaphthalene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.004899 0.000129 -0.004016 Ang= -0.73 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) = -0.698022152454E-01 A.U. after 17 cycles NFock= 16 Conv=0.93D-08 -V/T= 0.9980 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 -0.003443606 0.000354922 -0.000076689 2 6 0.002185440 -0.002292749 -0.000824926 3 6 0.002001465 0.002067572 -0.002867971 4 6 0.003235546 0.000676293 0.001628246 5 6 -0.000435135 0.002706237 -0.000411488 6 6 -0.000940498 -0.002404951 0.000139150 7 1 -0.001059181 -0.000733126 -0.003742340 8 1 -0.000288902 0.000508521 0.000096397 9 1 0.000389799 -0.000677054 -0.001071406 10 6 0.001279977 0.001077328 0.004943517 11 6 -0.000425535 0.000151513 0.005669880 12 1 -0.000168121 -0.000453654 0.000831553 13 1 0.000740961 -0.000405833 -0.000020657 14 1 0.000453092 -0.000708878 0.000592911 15 8 0.004688015 -0.000545806 -0.005411756 16 16 -0.006978794 -0.002267909 -0.006472202 17 8 0.001526022 0.003445586 0.007527554 18 1 -0.000771617 -0.000010404 -0.001455054 19 1 -0.001988927 -0.000487609 0.000925279 ------------------------------------------------------------------- Cartesian Forces: Max 0.007527554 RMS 0.002558595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005868859 RMS 0.001706827 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -6.36D-03 DEPred=-5.62D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.99D-01 DXNew= 4.0363D+00 1.1961D+00 Trust test= 1.13D+00 RLast= 3.99D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00809 0.00969 0.01445 0.01680 0.01997 Eigenvalues --- 0.02013 0.02124 0.02152 0.02199 0.02287 Eigenvalues --- 0.03898 0.05233 0.05468 0.06549 0.07208 Eigenvalues --- 0.07863 0.10332 0.12205 0.12477 0.13139 Eigenvalues --- 0.15611 0.15999 0.16007 0.16016 0.16199 Eigenvalues --- 0.18791 0.21040 0.21998 0.22379 0.23331 Eigenvalues --- 0.24179 0.25041 0.32166 0.33621 0.33667 Eigenvalues --- 0.33675 0.33684 0.34930 0.36952 0.37189 Eigenvalues --- 0.37722 0.39889 0.41720 0.42451 0.46445 Eigenvalues --- 0.48438 0.49352 0.55142 0.67774 1.15753 Eigenvalues --- 1.28498 RFO step: Lambda=-3.06992822D-03 EMin= 8.09386816D-03 Quartic linear search produced a step of 0.40773. Iteration 1 RMS(Cart)= 0.07309693 RMS(Int)= 0.00319234 Iteration 2 RMS(Cart)= 0.00338540 RMS(Int)= 0.00083347 Iteration 3 RMS(Cart)= 0.00001029 RMS(Int)= 0.00083343 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00083343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62403 0.00284 -0.00297 0.00778 0.00490 2.62893 R2 2.65145 -0.00095 0.00335 -0.00353 0.00008 2.65152 R3 2.05930 -0.00030 -0.00011 -0.00121 -0.00132 2.05798 R4 2.66513 0.00249 -0.01430 0.01406 -0.00039 2.66474 R5 2.05687 0.00086 -0.00099 0.00361 0.00262 2.05948 R6 2.64715 0.00040 -0.00572 0.00557 -0.00094 2.64620 R7 2.80769 -0.00336 -0.02724 0.00848 -0.01920 2.78849 R8 2.65963 0.00172 -0.00484 0.00665 0.00172 2.66135 R9 2.83396 0.00019 -0.00315 0.00848 0.00514 2.83910 R10 2.62557 0.00248 -0.00056 0.00592 0.00552 2.63110 R11 2.06150 -0.00024 0.00059 -0.00107 -0.00049 2.06101 R12 2.05887 -0.00074 -0.00052 -0.00289 -0.00341 2.05546 R13 2.08209 0.00341 0.01184 0.01171 0.02356 2.10565 R14 3.47922 -0.00081 -0.00062 -0.00721 -0.00776 3.47146 R15 2.10886 0.00007 -0.00724 0.00454 -0.00270 2.10616 R16 2.10368 0.00045 0.00635 -0.00046 0.00589 2.10956 R17 2.67810 0.00182 -0.00145 0.00706 0.00609 2.68419 R18 2.09952 0.00100 -0.00544 0.00531 -0.00013 2.09939 R19 3.13621 -0.00390 -0.00539 -0.00733 -0.01220 3.12401 R20 2.74644 0.00587 -0.00004 0.00522 0.00519 2.75163 A1 2.09203 -0.00012 0.00005 -0.00013 -0.00019 2.09184 A2 2.09396 0.00058 -0.00008 0.00462 0.00457 2.09853 A3 2.09716 -0.00046 0.00004 -0.00442 -0.00436 2.09281 A4 2.11584 -0.00099 -0.00054 -0.00333 -0.00441 2.11143 A5 2.08540 0.00050 0.00721 -0.00056 0.00689 2.09229 A6 2.08189 0.00049 -0.00656 0.00388 -0.00244 2.07945 A7 2.06955 0.00124 0.00278 0.00501 0.00802 2.07757 A8 2.04598 -0.00104 0.00039 -0.00464 -0.00271 2.04327 A9 2.16678 -0.00016 -0.00053 -0.00010 -0.00444 2.16234 A10 2.09037 -0.00087 0.00220 -0.00376 -0.00163 2.08875 A11 2.15267 0.00142 0.00595 0.00988 0.01205 2.16472 A12 2.03644 -0.00052 -0.00404 -0.00444 -0.00730 2.02914 A13 2.11104 -0.00002 -0.00325 0.00134 -0.00233 2.10871 A14 2.08243 0.00037 0.00073 0.00266 0.00357 2.08600 A15 2.08969 -0.00035 0.00260 -0.00399 -0.00122 2.08847 A16 2.08354 0.00082 -0.00176 0.00517 0.00332 2.08686 A17 2.10032 -0.00082 0.00056 -0.00597 -0.00543 2.09489 A18 2.09926 0.00001 0.00126 0.00093 0.00217 2.10143 A19 1.93159 0.00045 -0.00097 -0.00632 -0.00691 1.92468 A20 2.07175 -0.00139 0.00561 -0.01106 -0.00876 2.06300 A21 1.93013 -0.00252 0.01080 -0.02014 -0.00859 1.92154 A22 1.85539 -0.00021 -0.02506 0.00633 -0.01794 1.83745 A23 1.81277 0.00088 0.01380 0.00618 0.01965 1.83242 A24 1.84257 0.00323 -0.00288 0.02907 0.02696 1.86952 A25 1.91345 0.00124 -0.01297 0.02316 0.01027 1.92372 A26 2.04709 -0.00124 0.00774 -0.01194 -0.00655 2.04054 A27 1.96776 -0.00183 -0.02523 -0.01772 -0.04235 1.92542 A28 1.86169 0.00067 0.00148 0.00603 0.00845 1.87014 A29 1.88396 0.00087 0.01524 0.00906 0.02362 1.90758 A30 1.77904 0.00047 0.01827 -0.00825 0.01026 1.78930 A31 2.24259 -0.00244 -0.01827 -0.02021 -0.04008 2.20251 A32 1.80834 0.00305 0.00560 0.01685 0.02045 1.82879 A33 1.77264 0.00408 0.00039 0.03626 0.03768 1.81033 A34 2.06410 -0.00585 -0.02770 -0.04924 -0.07661 1.98749 D1 0.00726 -0.00017 -0.00308 -0.00137 -0.00460 0.00266 D2 3.13777 -0.00007 0.00369 -0.00294 0.00070 3.13846 D3 3.14117 0.00009 -0.00306 0.00954 0.00646 -3.13556 D4 -0.01151 0.00018 0.00372 0.00797 0.01175 0.00024 D5 -0.04900 0.00046 0.00249 0.02530 0.02780 -0.02120 D6 3.10483 0.00024 -0.00201 0.01316 0.01132 3.11615 D7 3.10029 0.00020 0.00247 0.01434 0.01674 3.11703 D8 -0.02906 -0.00002 -0.00203 0.00219 0.00026 -0.02880 D9 0.06536 -0.00031 0.00712 -0.03701 -0.02985 0.03552 D10 -3.03308 -0.00120 -0.02599 -0.04348 -0.06962 -3.10271 D11 -3.06516 -0.00041 0.00014 -0.03541 -0.03517 -3.10032 D12 0.11958 -0.00129 -0.03297 -0.04188 -0.07494 0.04464 D13 -0.09582 0.00060 -0.01062 0.05161 0.04105 -0.05477 D14 2.95026 0.00095 0.02492 0.07299 0.09863 3.04890 D15 2.99941 0.00153 0.02505 0.05846 0.08379 3.08321 D16 -0.23769 0.00188 0.06060 0.07985 0.14138 -0.09631 D17 1.00572 -0.00051 0.00897 -0.07566 -0.06637 0.93936 D18 -3.12584 -0.00152 -0.02271 -0.08148 -0.10403 3.05331 D19 -0.99336 -0.00036 -0.01319 -0.06769 -0.08121 -1.07457 D20 -2.09009 -0.00148 -0.02643 -0.08266 -0.10860 -2.19869 D21 0.06154 -0.00249 -0.05811 -0.08848 -0.14627 -0.08473 D22 2.19401 -0.00134 -0.04859 -0.07469 -0.12345 2.07057 D23 0.05580 -0.00036 0.01005 -0.02865 -0.01876 0.03703 D24 -3.07804 -0.00050 0.00371 -0.03027 -0.02675 -3.10479 D25 -2.99652 -0.00079 -0.02416 -0.04941 -0.07300 -3.06952 D26 0.15283 -0.00093 -0.03050 -0.05103 -0.08098 0.07185 D27 -1.71415 0.00003 -0.01497 -0.00676 -0.02113 -1.73528 D28 0.41135 0.00104 -0.01786 0.01171 -0.00607 0.40528 D29 2.46978 -0.00073 -0.00725 -0.02266 -0.03007 2.43970 D30 1.33467 0.00035 0.02013 0.01402 0.03490 1.36958 D31 -2.82302 0.00135 0.01724 0.03249 0.04996 -2.77306 D32 -0.76459 -0.00041 0.02786 -0.00188 0.02596 -0.73863 D33 0.01767 -0.00019 -0.00606 -0.01041 -0.01627 0.00141 D34 -3.13615 0.00002 -0.00157 0.00167 0.00023 -3.13593 D35 -3.13170 -0.00005 0.00028 -0.00876 -0.00825 -3.13996 D36 -0.00235 0.00016 0.00477 0.00333 0.00824 0.00589 D37 -0.05294 -0.00004 0.01935 0.01444 0.03343 -0.01951 D38 2.09646 -0.00354 -0.00885 -0.01785 -0.02695 2.06951 D39 2.13598 -0.00065 -0.00045 0.00311 0.00258 2.13856 D40 -1.99780 -0.00415 -0.02864 -0.02918 -0.05780 -2.05560 D41 -2.22875 0.00158 0.00345 0.02454 0.02820 -2.20055 D42 -0.07935 -0.00192 -0.02475 -0.00774 -0.03218 -0.11153 D43 -0.44053 -0.00298 -0.01584 -0.09017 -0.10501 -0.54554 D44 1.71156 -0.00166 -0.02636 -0.06293 -0.08909 1.62247 D45 -2.59809 -0.00026 -0.00208 -0.05421 -0.05532 -2.65341 D46 0.25857 0.00275 0.01279 0.07408 0.08643 0.34499 D47 -1.68518 -0.00156 0.02179 0.04135 0.06403 -1.62114 Item Value Threshold Converged? Maximum Force 0.005869 0.000450 NO RMS Force 0.001707 0.000300 NO Maximum Displacement 0.270461 0.001800 NO RMS Displacement 0.073319 0.001200 NO Predicted change in Energy=-2.473474D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.706648 -1.176164 -0.138732 2 6 0 -5.318359 -1.175196 -0.228210 3 6 0 -4.585369 0.025139 -0.126416 4 6 0 -5.271628 1.222547 0.110507 5 6 0 -6.678408 1.218682 0.176344 6 6 0 -7.395080 0.031429 0.052427 7 1 0 -2.866977 -0.579859 -1.239822 8 1 0 -7.260358 -2.110957 -0.213379 9 1 0 -4.783028 -2.113262 -0.373753 10 6 0 -3.121073 -0.066778 -0.283914 11 6 0 -4.598458 2.543745 0.352255 12 1 0 -7.211921 2.157996 0.326508 13 1 0 -8.481769 0.036992 0.099053 14 1 0 -4.564931 2.765331 1.445860 15 8 0 -3.276653 2.692570 -0.145996 16 16 0 -2.149938 1.492491 -0.298456 17 8 0 -1.268894 1.361498 0.853422 18 1 0 -5.145847 3.356961 -0.170479 19 1 0 -2.689963 -0.714276 0.514251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391170 0.000000 3 C 2.437848 1.410120 0.000000 4 C 2.806282 2.422000 1.400311 0.000000 5 C 2.415649 2.782813 2.428379 1.408325 0.000000 6 C 1.403126 2.418155 2.815404 2.435402 1.392316 7 H 4.038695 2.717914 2.135080 3.294602 4.446042 8 H 1.089038 2.155744 3.424330 3.895150 3.402506 9 H 2.152604 1.089831 2.161713 3.406004 3.872587 10 C 3.756083 2.461657 1.475607 2.538270 3.810364 11 C 4.303865 3.832194 2.563723 1.502386 2.472433 12 H 3.404170 3.873430 3.413649 2.164823 1.090640 13 H 2.163178 3.403478 3.902936 3.422086 2.157423 14 H 4.757443 4.347173 3.159292 2.159345 2.910426 15 O 5.170303 4.374350 2.971248 2.491323 3.721315 16 S 5.283071 4.142509 2.848517 3.159917 4.561518 17 O 6.082209 4.899276 3.707418 4.073464 5.453593 18 H 4.794406 4.535806 3.378923 2.156502 2.653538 19 H 4.095545 2.769866 2.133015 3.252582 4.445020 6 7 8 9 10 6 C 0.000000 7 H 4.748400 0.000000 8 H 2.163012 4.764415 0.000000 9 H 3.406487 2.602432 2.482517 0.000000 10 C 4.288345 1.114261 4.617069 2.637852 0.000000 11 C 3.771302 3.910197 5.391836 4.716871 3.066301 12 H 2.151965 5.369151 4.303229 4.963219 4.696517 13 H 1.087702 5.805082 2.490610 4.304396 5.375359 14 H 4.174401 4.613700 5.813483 5.211452 3.619072 15 O 4.907391 3.474634 6.240859 5.041534 2.767170 16 S 5.456129 2.386410 6.253677 4.465455 1.837018 17 O 6.319876 3.271759 7.006686 5.092058 2.600783 18 H 4.020933 4.672826 5.862689 5.486010 3.979267 19 H 4.786177 1.768099 4.834116 2.669575 1.114531 11 12 13 14 15 11 C 0.000000 12 H 2.641903 0.000000 13 H 4.629041 2.482521 0.000000 14 H 1.116332 2.937407 4.959772 0.000000 15 O 1.420413 3.999421 5.848536 2.049137 0.000000 16 S 2.742957 5.143652 6.509115 3.239591 1.653155 17 O 3.568596 6.019271 7.372174 3.631197 2.608004 18 H 1.110949 2.439913 4.714151 1.816602 1.983911 19 H 3.779325 5.360345 5.855067 4.060919 3.519479 16 17 18 19 16 S 0.000000 17 O 1.456097 0.000000 18 H 3.531020 4.478953 0.000000 19 H 2.412870 2.538368 4.803665 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 3.023522 -0.959304 -0.038885 2 6 0 1.740231 -1.492855 0.023094 3 6 0 0.606207 -0.655044 0.045496 4 6 0 0.783711 0.731396 -0.039044 5 6 0 2.085815 1.266583 -0.077516 6 6 0 3.200361 0.432119 -0.076761 7 1 0 -0.727976 -1.986417 1.048476 8 1 0 3.890702 -1.617713 -0.061262 9 1 0 1.602275 -2.573595 0.049574 10 6 0 -0.710670 -1.310382 0.162894 11 6 0 -0.344099 1.718762 -0.140609 12 1 0 2.221499 2.348307 -0.108478 13 1 0 4.203073 0.852906 -0.101296 14 1 0 -0.486590 2.033947 -1.202001 15 8 0 -1.611216 1.299762 0.345626 16 16 0 -2.197615 -0.245873 0.337404 17 8 0 -2.993153 -0.568135 -0.838813 18 1 0 -0.130856 2.613417 0.482550 19 1 0 -0.885806 -1.977552 -0.712543 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3343227 0.6809295 0.5511639 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 339.5464011932 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\tutorial 3-opt+freqnaphthalene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 -0.011184 -0.000593 -0.005411 Ang= -1.43 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) = -0.728372662568E-01 A.U. after 17 cycles NFock= 16 Conv=0.71D-08 -V/T= 0.9979 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 -0.000706584 0.000887962 0.000653426 2 6 -0.001251822 -0.002096878 -0.000983252 3 6 -0.003541109 0.002636145 0.000730206 4 6 0.000940561 0.001054998 -0.000108104 5 6 -0.000933801 -0.000771779 0.000185925 6 6 0.001236978 -0.000547933 -0.000832721 7 1 -0.000753042 0.000324408 0.001606366 8 1 0.000076775 0.000057184 -0.000216925 9 1 -0.000740734 -0.000168010 -0.000415345 10 6 0.007954538 -0.000023114 -0.001836611 11 6 -0.001190733 -0.001047605 0.006341207 12 1 -0.000126274 -0.000496941 0.000380015 13 1 -0.000148156 0.000076525 0.000389422 14 1 0.000497749 -0.000616990 -0.002126002 15 8 -0.003754329 0.000104870 -0.004940527 16 16 0.001139867 -0.002738498 -0.004575061 17 8 0.000536351 0.000690338 0.005395280 18 1 0.001150551 0.002533047 0.000048269 19 1 -0.000386786 0.000142271 0.000304432 ------------------------------------------------------------------- Cartesian Forces: Max 0.007954538 RMS 0.002135718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005807236 RMS 0.001187645 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -3.04D-03 DEPred=-2.47D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 4.45D-01 DXNew= 4.0363D+00 1.3344D+00 Trust test= 1.23D+00 RLast= 4.45D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00641 0.00896 0.01340 0.01473 0.01994 Eigenvalues --- 0.02014 0.02124 0.02163 0.02200 0.02288 Eigenvalues --- 0.03846 0.05236 0.05552 0.06580 0.07292 Eigenvalues --- 0.07923 0.10591 0.12199 0.12641 0.13551 Eigenvalues --- 0.15818 0.16000 0.16019 0.16034 0.16061 Eigenvalues --- 0.18881 0.21099 0.22004 0.22431 0.23087 Eigenvalues --- 0.24286 0.25124 0.33325 0.33644 0.33672 Eigenvalues --- 0.33682 0.33827 0.35415 0.37027 0.37317 Eigenvalues --- 0.38228 0.40089 0.41744 0.42505 0.46750 Eigenvalues --- 0.48452 0.50092 0.54900 0.68367 1.16761 Eigenvalues --- 1.27692 RFO step: Lambda=-1.81103785D-03 EMin= 6.41243795D-03 Quartic linear search produced a step of 0.63661. Iteration 1 RMS(Cart)= 0.08174979 RMS(Int)= 0.00407902 Iteration 2 RMS(Cart)= 0.00436755 RMS(Int)= 0.00128326 Iteration 3 RMS(Cart)= 0.00001584 RMS(Int)= 0.00128320 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00128320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62893 -0.00021 0.00312 -0.00337 0.00008 2.62901 R2 2.65152 -0.00139 0.00005 -0.00342 -0.00268 2.64884 R3 2.05798 -0.00007 -0.00084 -0.00039 -0.00123 2.05676 R4 2.66474 0.00307 -0.00025 0.00191 0.00130 2.66604 R5 2.05948 -0.00016 0.00167 -0.00224 -0.00057 2.05891 R6 2.64620 0.00085 -0.00060 -0.00183 -0.00368 2.64252 R7 2.78849 0.00581 -0.01222 0.02230 0.00982 2.79832 R8 2.66135 0.00084 0.00109 -0.00150 -0.00073 2.66062 R9 2.83910 -0.00003 0.00327 -0.01217 -0.00926 2.82983 R10 2.63110 -0.00064 0.00352 -0.00417 -0.00029 2.63080 R11 2.06101 -0.00031 -0.00031 -0.00152 -0.00183 2.05918 R12 2.05546 0.00017 -0.00217 0.00092 -0.00125 2.05421 R13 2.10565 -0.00170 0.01500 -0.00651 0.00848 2.11413 R14 3.47146 -0.00160 -0.00494 0.00013 -0.00451 3.46695 R15 2.10616 -0.00001 -0.00172 -0.00075 -0.00247 2.10369 R16 2.10956 -0.00219 0.00375 -0.00795 -0.00420 2.10536 R17 2.68419 0.00027 0.00388 0.00192 0.00601 2.69020 R18 2.09939 0.00126 -0.00008 0.00433 0.00425 2.10364 R19 3.12401 0.00233 -0.00776 0.00419 -0.00307 3.12094 R20 2.75163 0.00453 0.00330 0.00478 0.00808 2.75971 A1 2.09184 0.00018 -0.00012 0.00025 0.00006 2.09190 A2 2.09853 -0.00016 0.00291 -0.00177 0.00114 2.09967 A3 2.09281 -0.00003 -0.00277 0.00153 -0.00123 2.09158 A4 2.11143 -0.00006 -0.00281 0.00035 -0.00359 2.10784 A5 2.09229 -0.00072 0.00439 -0.00473 0.00022 2.09251 A6 2.07945 0.00078 -0.00156 0.00437 0.00337 2.08282 A7 2.07757 -0.00069 0.00510 -0.00081 0.00443 2.08200 A8 2.04327 0.00039 -0.00172 -0.00010 0.00159 2.04486 A9 2.16234 0.00030 -0.00282 0.00092 -0.00633 2.15601 A10 2.08875 -0.00054 -0.00104 -0.00004 -0.00101 2.08774 A11 2.16472 0.00005 0.00767 -0.00376 -0.00080 2.16391 A12 2.02914 0.00049 -0.00465 0.00373 0.00238 2.03153 A13 2.10871 0.00056 -0.00148 0.00124 -0.00132 2.10740 A14 2.08600 0.00007 0.00227 0.00157 0.00436 2.09036 A15 2.08847 -0.00064 -0.00077 -0.00280 -0.00305 2.08542 A16 2.08686 0.00056 0.00212 0.00052 0.00259 2.08945 A17 2.09489 -0.00015 -0.00346 0.00175 -0.00172 2.09316 A18 2.10143 -0.00041 0.00138 -0.00224 -0.00088 2.10055 A19 1.92468 0.00052 -0.00440 -0.00294 -0.00619 1.91849 A20 2.06300 -0.00106 -0.00557 -0.00600 -0.01598 2.04701 A21 1.92154 -0.00059 -0.00547 -0.00208 -0.00653 1.91501 A22 1.83745 0.00020 -0.01142 0.00759 -0.00275 1.83470 A23 1.83242 -0.00001 0.01251 0.00114 0.01327 1.84568 A24 1.86952 0.00109 0.01716 0.00348 0.02191 1.89143 A25 1.92372 0.00095 0.00654 0.00666 0.01394 1.93766 A26 2.04054 -0.00103 -0.00417 -0.01240 -0.02143 2.01911 A27 1.92542 0.00190 -0.02696 0.01998 -0.00575 1.91967 A28 1.87014 -0.00001 0.00538 0.00031 0.00744 1.87758 A29 1.90758 -0.00060 0.01504 -0.00195 0.01281 1.92038 A30 1.78930 -0.00141 0.00653 -0.01392 -0.00670 1.78260 A31 2.20251 0.00119 -0.02551 -0.00230 -0.03139 2.17112 A32 1.82879 -0.00006 0.01302 -0.00995 -0.00100 1.82779 A33 1.81033 0.00040 0.02399 -0.00334 0.02106 1.83139 A34 1.98749 -0.00223 -0.04877 -0.02622 -0.07367 1.91382 D1 0.00266 -0.00003 -0.00293 0.00186 -0.00123 0.00144 D2 3.13846 0.00001 0.00044 -0.00064 -0.00037 3.13809 D3 -3.13556 -0.00003 0.00411 -0.00003 0.00404 -3.13151 D4 0.00024 0.00001 0.00748 -0.00254 0.00490 0.00514 D5 -0.02120 0.00010 0.01770 0.00838 0.02606 0.00486 D6 3.11615 0.00027 0.00720 0.01592 0.02323 3.13938 D7 3.11703 0.00010 0.01066 0.01026 0.02082 3.13785 D8 -0.02880 0.00027 0.00016 0.01781 0.01799 -0.01081 D9 0.03552 -0.00023 -0.01900 -0.02371 -0.04268 -0.00717 D10 -3.10271 -0.00047 -0.04432 -0.02729 -0.07189 3.10859 D11 -3.10032 -0.00027 -0.02239 -0.02119 -0.04353 3.13933 D12 0.04464 -0.00050 -0.04771 -0.02477 -0.07274 -0.02810 D13 -0.05477 0.00043 0.02613 0.03510 0.06133 0.00656 D14 3.04890 0.00031 0.06279 0.03274 0.09588 -3.13840 D15 3.08321 0.00068 0.05334 0.03894 0.09252 -3.10745 D16 -0.09631 0.00056 0.09000 0.03658 0.12707 0.03077 D17 0.93936 -0.00071 -0.04225 -0.06013 -0.10210 0.83726 D18 3.05331 -0.00080 -0.06623 -0.05681 -0.12267 2.93064 D19 -1.07457 -0.00065 -0.05170 -0.05860 -0.11081 -1.18538 D20 -2.19869 -0.00095 -0.06914 -0.06390 -0.13268 -2.33137 D21 -0.08473 -0.00104 -0.09312 -0.06058 -0.15325 -0.23798 D22 2.07057 -0.00090 -0.07859 -0.06237 -0.14139 1.92918 D23 0.03703 -0.00032 -0.01195 -0.02536 -0.03736 -0.00033 D24 -3.10479 -0.00039 -0.01703 -0.02413 -0.04121 3.13718 D25 -3.06952 -0.00019 -0.04647 -0.02303 -0.06929 -3.13880 D26 0.07185 -0.00027 -0.05155 -0.02180 -0.07314 -0.00129 D27 -1.73528 0.00050 -0.01345 0.04015 0.02745 -1.70783 D28 0.40528 0.00050 -0.00387 0.03670 0.03267 0.43794 D29 2.43970 -0.00060 -0.01914 0.02528 0.00599 2.44570 D30 1.36958 0.00036 0.02222 0.03780 0.06091 1.43049 D31 -2.77306 0.00036 0.03181 0.03435 0.06614 -2.70692 D32 -0.73863 -0.00074 0.01653 0.02293 0.03946 -0.69917 D33 0.00141 0.00007 -0.01036 0.00337 -0.00684 -0.00544 D34 -3.13593 -0.00010 0.00014 -0.00421 -0.00400 -3.13992 D35 -3.13996 0.00014 -0.00525 0.00214 -0.00300 3.14022 D36 0.00589 -0.00002 0.00525 -0.00545 -0.00016 0.00573 D37 -0.01951 0.00032 0.02128 0.01649 0.03703 0.01752 D38 2.06951 -0.00203 -0.01716 -0.01867 -0.03672 2.03280 D39 2.13856 0.00044 0.00164 0.01475 0.01605 2.15462 D40 -2.05560 -0.00191 -0.03680 -0.02041 -0.05770 -2.11330 D41 -2.20055 0.00097 0.01795 0.02080 0.03908 -2.16148 D42 -0.11153 -0.00138 -0.02049 -0.01436 -0.03467 -0.14620 D43 -0.54554 -0.00179 -0.06685 -0.08849 -0.15392 -0.69946 D44 1.62247 -0.00128 -0.05672 -0.08827 -0.14477 1.47770 D45 -2.65341 -0.00257 -0.03522 -0.09652 -0.13056 -2.78397 D46 0.34499 0.00136 0.05502 0.05745 0.11125 0.45624 D47 -1.62114 0.00197 0.04077 0.07964 0.12032 -1.50083 Item Value Threshold Converged? Maximum Force 0.005807 0.000450 NO RMS Force 0.001188 0.000300 NO Maximum Displacement 0.297260 0.001800 NO RMS Displacement 0.082392 0.001200 NO Predicted change in Energy=-1.557716D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.716438 -1.165105 -0.197013 2 6 0 -5.329148 -1.172221 -0.301165 3 6 0 -4.586588 0.015446 -0.132543 4 6 0 -5.260317 1.211529 0.133710 5 6 0 -6.664457 1.211118 0.237073 6 6 0 -7.389533 0.033539 0.076812 7 1 0 -2.824207 -0.680159 -1.124244 8 1 0 -7.281056 -2.087527 -0.319212 9 1 0 -4.805139 -2.104188 -0.510748 10 6 0 -3.112089 -0.091366 -0.217576 11 6 0 -4.578909 2.530953 0.326739 12 1 0 -7.191648 2.141021 0.448573 13 1 0 -8.473631 0.040828 0.156402 14 1 0 -4.451741 2.760421 1.409518 15 8 0 -3.304415 2.663801 -0.293454 16 16 0 -2.161263 1.472792 -0.340938 17 8 0 -1.353223 1.518801 0.874648 18 1 0 -5.165042 3.337887 -0.167743 19 1 0 -2.726456 -0.668680 0.652632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391212 0.000000 3 C 2.436005 1.410809 0.000000 4 C 2.806787 2.424070 1.398362 0.000000 5 C 2.416106 2.784430 2.425652 1.407939 0.000000 6 C 1.401708 2.417004 2.810812 2.434021 1.392160 7 H 4.030433 2.682222 2.138533 3.331001 4.491952 8 H 1.088388 2.155935 3.423084 3.895163 3.401573 9 H 2.152526 1.089529 2.164174 3.408297 3.873958 10 C 3.760940 2.467911 1.480806 2.536892 3.810838 11 C 4.301650 3.830224 2.557103 1.497483 2.469720 12 H 3.401923 3.874092 3.412054 2.166365 1.089672 13 H 2.160302 3.401268 3.897850 3.420006 2.156199 14 H 4.808279 4.377437 3.151353 2.163457 2.944670 15 O 5.129496 4.337588 2.946803 2.473280 3.698869 16 S 5.265818 4.127126 2.837162 3.146059 4.547673 17 O 6.092281 4.942886 3.705288 3.988583 5.358207 18 H 4.762837 4.515064 3.372605 2.149732 2.633489 19 H 4.109536 2.817320 2.131811 3.197643 4.383398 6 7 8 9 10 6 C 0.000000 7 H 4.774317 0.000000 8 H 2.160445 4.742601 0.000000 9 H 3.405025 2.515617 2.483370 0.000000 10 C 4.289382 1.118750 4.623340 2.646473 0.000000 11 C 3.768176 3.936442 5.389732 4.715622 3.053588 12 H 2.149150 5.432068 4.298617 4.963620 4.697884 13 H 1.087039 5.837454 2.485626 4.301629 5.376194 14 H 4.224052 4.572353 5.873340 5.241825 3.546096 15 O 4.872737 3.478920 6.195923 5.003310 2.762914 16 S 5.438821 2.385008 6.236075 4.451258 1.834633 17 O 6.267343 3.315839 7.040605 5.192408 2.622823 18 H 3.990849 4.747536 5.825424 5.464737 3.997109 19 H 4.750681 1.779600 4.868469 2.781197 1.113223 11 12 13 14 15 11 C 0.000000 12 H 2.644484 0.000000 13 H 4.625861 2.477832 0.000000 14 H 1.114109 2.968866 5.014188 0.000000 15 O 1.423595 3.991802 5.814047 2.055676 0.000000 16 S 2.722225 5.135624 6.491830 3.157273 1.651531 17 O 3.424866 5.886927 7.307564 3.380610 2.546103 18 H 1.113196 2.432995 4.682138 1.824834 1.982959 19 H 3.711528 5.279584 5.812028 3.912572 3.512058 16 17 18 19 16 S 0.000000 17 O 1.460375 0.000000 18 H 3.539953 4.350359 0.000000 19 H 2.427453 2.592322 4.761543 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 3.034735 -0.919089 0.005772 2 6 0 1.762382 -1.478387 0.067218 3 6 0 0.612421 -0.662072 0.027204 4 6 0 0.761152 0.725179 -0.066767 5 6 0 2.051969 1.284063 -0.127878 6 6 0 3.181719 0.471215 -0.095407 7 1 0 -0.717747 -2.108282 0.871274 8 1 0 3.916534 -1.556688 0.027800 9 1 0 1.647414 -2.559209 0.142573 10 6 0 -0.701826 -1.343827 0.054600 11 6 0 -0.384346 1.688604 -0.112636 12 1 0 2.170629 2.364484 -0.205300 13 1 0 4.175365 0.909627 -0.141421 14 1 0 -0.614521 1.986146 -1.161315 15 8 0 -1.596041 1.235297 0.481442 16 16 0 -2.183781 -0.302094 0.345256 17 8 0 -2.972360 -0.419886 -0.878248 18 1 0 -0.148060 2.590013 0.496327 19 1 0 -0.851145 -1.909981 -0.892205 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3556216 0.6840627 0.5578464 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 340.1821788363 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\tutorial 3-opt+freqnaphthalene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 -0.013511 -0.000517 -0.003758 Ang= -1.61 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) = -0.748817129824E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9978 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 0.000194603 -0.000087709 0.000428225 2 6 -0.000870683 -0.001107540 -0.000682186 3 6 0.000310758 -0.000300219 0.001043646 4 6 -0.002041028 -0.000210473 -0.000825970 5 6 -0.001711439 -0.001464907 -0.000016480 6 6 0.000396129 0.000332434 -0.000449770 7 1 -0.000431243 0.001068485 0.003985550 8 1 0.000006606 -0.000357307 -0.000344474 9 1 -0.000555196 -0.000082907 0.000150957 10 6 0.004697827 -0.000483396 -0.005402446 11 6 0.001412651 0.002200729 0.005302664 12 1 -0.000048770 0.000217950 -0.000056808 13 1 -0.000677220 0.000162709 0.000358054 14 1 0.000042470 -0.000127308 -0.001698375 15 8 -0.007802548 0.001613097 -0.006205488 16 16 0.004185343 -0.002851315 0.000322423 17 8 0.001197633 -0.001769610 0.002924014 18 1 0.001650864 0.002525900 0.001264266 19 1 0.000043243 0.000721389 -0.000097800 ------------------------------------------------------------------- Cartesian Forces: Max 0.007802548 RMS 0.002193678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006404979 RMS 0.001291616 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.04D-03 DEPred=-1.56D-03 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 5.33D-01 DXNew= 4.0363D+00 1.6001D+00 Trust test= 1.31D+00 RLast= 5.33D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00386 0.00953 0.01254 0.01461 0.01996 Eigenvalues --- 0.02017 0.02123 0.02163 0.02204 0.02288 Eigenvalues --- 0.03872 0.05116 0.05865 0.06711 0.07302 Eigenvalues --- 0.08052 0.11173 0.12079 0.12554 0.13179 Eigenvalues --- 0.16000 0.16009 0.16016 0.16023 0.16796 Eigenvalues --- 0.19724 0.21157 0.22007 0.22354 0.22512 Eigenvalues --- 0.24451 0.25258 0.33166 0.33664 0.33682 Eigenvalues --- 0.33694 0.33775 0.35319 0.37182 0.37305 Eigenvalues --- 0.37953 0.40042 0.41739 0.42961 0.46540 Eigenvalues --- 0.48448 0.49811 0.54121 0.67923 1.17297 Eigenvalues --- 1.26920 RFO step: Lambda=-1.50504636D-03 EMin= 3.85977412D-03 Quartic linear search produced a step of 0.64750. Iteration 1 RMS(Cart)= 0.07722253 RMS(Int)= 0.00451515 Iteration 2 RMS(Cart)= 0.00468053 RMS(Int)= 0.00166220 Iteration 3 RMS(Cart)= 0.00002338 RMS(Int)= 0.00166202 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00166202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62901 0.00008 0.00005 0.00153 0.00202 2.63103 R2 2.64884 0.00033 -0.00173 0.00225 0.00133 2.65018 R3 2.05676 0.00034 -0.00080 0.00109 0.00029 2.05705 R4 2.66604 0.00202 0.00084 0.00171 0.00217 2.66822 R5 2.05891 -0.00023 -0.00037 -0.00078 -0.00115 2.05776 R6 2.64252 0.00290 -0.00238 0.00595 0.00257 2.64509 R7 2.79832 0.00345 0.00636 0.00163 0.00838 2.80670 R8 2.66062 0.00175 -0.00047 0.00415 0.00324 2.66386 R9 2.82983 0.00379 -0.00600 0.02082 0.01416 2.84400 R10 2.63080 -0.00020 -0.00019 0.00106 0.00125 2.63205 R11 2.05918 0.00020 -0.00119 0.00074 -0.00045 2.05873 R12 2.05421 0.00070 -0.00081 0.00225 0.00144 2.05564 R13 2.11413 -0.00390 0.00549 -0.01146 -0.00597 2.10816 R14 3.46695 -0.00196 -0.00292 -0.00145 -0.00357 3.46339 R15 2.10369 -0.00044 -0.00160 -0.00073 -0.00233 2.10135 R16 2.10536 -0.00167 -0.00272 -0.00551 -0.00823 2.09713 R17 2.69020 0.00009 0.00389 0.00242 0.00559 2.69579 R18 2.10364 0.00040 0.00275 0.00255 0.00530 2.10893 R19 3.12094 0.00640 -0.00199 0.00757 0.00572 3.12667 R20 2.75971 0.00304 0.00523 0.00454 0.00978 2.76949 A1 2.09190 0.00035 0.00004 0.00110 0.00124 2.09315 A2 2.09967 -0.00042 0.00074 -0.00196 -0.00127 2.09840 A3 2.09158 0.00007 -0.00080 0.00089 0.00004 2.09162 A4 2.10784 0.00049 -0.00232 0.00057 -0.00287 2.10497 A5 2.09251 -0.00078 0.00014 -0.00277 -0.00207 2.09044 A6 2.08282 0.00029 0.00218 0.00220 0.00494 2.08776 A7 2.08200 -0.00101 0.00287 -0.00116 0.00174 2.08374 A8 2.04486 0.00014 0.00103 -0.00050 0.00422 2.04908 A9 2.15601 0.00087 -0.00410 0.00161 -0.00667 2.14934 A10 2.08774 -0.00047 -0.00065 -0.00044 -0.00059 2.08715 A11 2.16391 -0.00096 -0.00052 -0.01018 -0.01608 2.14783 A12 2.03153 0.00143 0.00154 0.01064 0.01642 2.04795 A13 2.10740 0.00052 -0.00085 0.00032 -0.00177 2.10563 A14 2.09036 -0.00032 0.00282 -0.00128 0.00216 2.09252 A15 2.08542 -0.00019 -0.00198 0.00097 -0.00039 2.08503 A16 2.08945 0.00012 0.00168 -0.00041 0.00131 2.09077 A17 2.09316 0.00016 -0.00111 0.00134 0.00021 2.09337 A18 2.10055 -0.00027 -0.00057 -0.00092 -0.00151 2.09904 A19 1.91849 0.00032 -0.00401 0.00413 0.00165 1.92013 A20 2.04701 0.00030 -0.01035 -0.00268 -0.01726 2.02975 A21 1.91501 -0.00003 -0.00423 -0.00652 -0.00987 1.90514 A22 1.83470 0.00026 -0.00178 0.01197 0.01124 1.84593 A23 1.84568 -0.00033 0.00859 -0.00384 0.00422 1.84990 A24 1.89143 -0.00058 0.01419 -0.00262 0.01276 1.90419 A25 1.93766 0.00080 0.00902 0.01050 0.02050 1.95816 A26 2.01911 -0.00117 -0.01388 -0.02189 -0.04269 1.97641 A27 1.91967 0.00267 -0.00372 0.02453 0.02235 1.94202 A28 1.87758 0.00010 0.00482 0.00340 0.01044 1.88802 A29 1.92038 -0.00135 0.00829 -0.01084 -0.00333 1.91705 A30 1.78260 -0.00131 -0.00434 -0.00777 -0.00971 1.77289 A31 2.17112 0.00094 -0.02033 -0.01131 -0.03854 2.13258 A32 1.82779 -0.00054 -0.00065 -0.00712 -0.01357 1.81422 A33 1.83139 -0.00171 0.01364 -0.00368 0.00944 1.84083 A34 1.91382 0.00121 -0.04770 0.00181 -0.04405 1.86977 D1 0.00144 0.00003 -0.00080 0.00065 -0.00017 0.00126 D2 3.13809 0.00000 -0.00024 -0.00026 -0.00048 3.13761 D3 -3.13151 -0.00009 0.00262 -0.00502 -0.00244 -3.13396 D4 0.00514 -0.00012 0.00318 -0.00593 -0.00276 0.00239 D5 0.00486 -0.00004 0.01688 0.00044 0.01726 0.02212 D6 3.13938 0.00009 0.01504 0.00380 0.01880 -3.12500 D7 3.13785 0.00007 0.01348 0.00607 0.01952 -3.12581 D8 -0.01081 0.00021 0.01165 0.00943 0.02106 0.01025 D9 -0.00717 -0.00002 -0.02764 -0.00150 -0.02903 -0.03619 D10 3.10859 0.00007 -0.04655 -0.00362 -0.05018 3.05841 D11 3.13933 0.00001 -0.02819 -0.00058 -0.02869 3.11064 D12 -0.02810 0.00010 -0.04710 -0.00270 -0.04985 -0.07794 D13 0.00656 0.00003 0.03971 0.00125 0.04082 0.04738 D14 -3.13840 -0.00014 0.06209 0.00757 0.06932 -3.06908 D15 -3.10745 -0.00005 0.05991 0.00355 0.06307 -3.04439 D16 0.03077 -0.00023 0.08228 0.00987 0.09157 0.12234 D17 0.83726 -0.00068 -0.06611 -0.04862 -0.11461 0.72265 D18 2.93064 0.00013 -0.07943 -0.03125 -0.11068 2.81997 D19 -1.18538 -0.00045 -0.07175 -0.04259 -0.11496 -1.30034 D20 -2.33137 -0.00062 -0.08591 -0.05088 -0.13648 -2.46784 D21 -0.23798 0.00020 -0.09923 -0.03352 -0.13255 -0.37053 D22 1.92918 -0.00039 -0.09155 -0.04486 -0.13683 1.79235 D23 -0.00033 -0.00005 -0.02419 -0.00018 -0.02415 -0.02448 D24 3.13718 -0.00003 -0.02669 0.00105 -0.02546 3.11172 D25 -3.13880 0.00011 -0.04486 -0.00599 -0.05098 3.09340 D26 -0.00129 0.00014 -0.04736 -0.00476 -0.05229 -0.05358 D27 -1.70783 0.00048 0.01777 0.05574 0.07456 -1.63327 D28 0.43794 0.00036 0.02115 0.05212 0.07220 0.51015 D29 2.44570 -0.00017 0.00388 0.04571 0.04849 2.49419 D30 1.43049 0.00030 0.03944 0.06186 0.10244 1.53292 D31 -2.70692 0.00019 0.04282 0.05824 0.10008 -2.60684 D32 -0.69917 -0.00034 0.02555 0.05182 0.07637 -0.62280 D33 -0.00544 0.00006 -0.00443 -0.00068 -0.00512 -0.01056 D34 -3.13992 -0.00008 -0.00259 -0.00405 -0.00668 3.13658 D35 3.14022 0.00003 -0.00194 -0.00190 -0.00382 3.13640 D36 0.00573 -0.00011 -0.00010 -0.00527 -0.00538 0.00035 D37 0.01752 -0.00040 0.02398 -0.00147 0.02184 0.03936 D38 2.03280 0.00000 -0.02377 -0.00398 -0.02890 2.00390 D39 2.15462 0.00041 0.01039 0.01153 0.02148 2.17609 D40 -2.11330 0.00081 -0.03736 0.00902 -0.02926 -2.14256 D41 -2.16148 -0.00010 0.02530 0.01169 0.03747 -2.12401 D42 -0.14620 0.00031 -0.02245 0.00918 -0.01327 -0.15947 D43 -0.69946 -0.00126 -0.09967 -0.09512 -0.19276 -0.89222 D44 1.47770 -0.00097 -0.09374 -0.09423 -0.18812 1.28957 D45 -2.78397 -0.00304 -0.08454 -0.10858 -0.19226 -2.97623 D46 0.45624 0.00151 0.07203 0.06841 0.13856 0.59481 D47 -1.50083 0.00322 0.07791 0.07536 0.15209 -1.34873 Item Value Threshold Converged? Maximum Force 0.006405 0.000450 NO RMS Force 0.001292 0.000300 NO Maximum Displacement 0.289142 0.001800 NO RMS Displacement 0.078331 0.001200 NO Predicted change in Energy=-1.230735D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.723727 -1.158463 -0.248629 2 6 0 -5.335638 -1.168615 -0.356139 3 6 0 -4.588642 0.008451 -0.132216 4 6 0 -5.258840 1.202631 0.157589 5 6 0 -6.663318 1.200870 0.278275 6 6 0 -7.391130 0.029439 0.083374 7 1 0 -2.791667 -0.774460 -0.993993 8 1 0 -7.293034 -2.071117 -0.415598 9 1 0 -4.819730 -2.093240 -0.610410 10 6 0 -3.108064 -0.106113 -0.158678 11 6 0 -4.552773 2.521659 0.320657 12 1 0 -7.187683 2.121696 0.531232 13 1 0 -8.474383 0.034073 0.182613 14 1 0 -4.303407 2.735437 1.380689 15 8 0 -3.353813 2.616951 -0.446461 16 16 0 -2.176894 1.455365 -0.390344 17 8 0 -1.432305 1.655133 0.856056 18 1 0 -5.156731 3.359199 -0.102683 19 1 0 -2.763524 -0.600008 0.776136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392283 0.000000 3 C 2.435946 1.411960 0.000000 4 C 2.808144 2.427472 1.399720 0.000000 5 C 2.418208 2.789207 2.427890 1.409655 0.000000 6 C 1.402414 2.419412 2.810847 2.434861 1.392820 7 H 4.020463 2.652170 2.141198 3.364814 4.528828 8 H 1.088543 2.156257 3.423251 3.896654 3.403513 9 H 2.151720 1.088920 2.167759 3.412537 3.878111 10 C 3.766769 2.475881 1.485239 2.537454 3.813000 11 C 4.310502 3.832630 2.553937 1.504978 2.490117 12 H 3.403363 3.878613 3.414817 2.169037 1.089433 13 H 2.161691 3.404179 3.898559 3.421385 2.156507 14 H 4.865705 4.395872 3.131563 2.181357 3.023143 15 O 5.064505 4.273909 2.903071 2.448327 3.671968 16 S 5.246510 4.106593 2.824308 3.140461 4.543107 17 O 6.093915 4.967794 3.694686 3.915991 5.282394 18 H 4.783936 4.538430 3.398692 2.174616 2.659571 19 H 4.128587 2.867252 2.127530 3.139859 4.324283 6 7 8 9 10 6 C 0.000000 7 H 4.791872 0.000000 8 H 2.161234 4.719975 0.000000 9 H 3.405760 2.449359 2.481063 0.000000 10 C 4.292041 1.115592 4.630467 2.661304 0.000000 11 C 3.784671 3.961590 5.398583 4.715448 3.036796 12 H 2.149303 5.480783 4.299682 4.967518 4.699191 13 H 1.087799 5.859300 2.487019 4.302422 5.378988 14 H 4.305750 4.499316 5.938643 5.248542 3.445708 15 O 4.824507 3.481015 6.123430 4.935757 2.749234 16 S 5.426411 2.390493 6.213824 4.430081 1.832747 17 O 6.224751 3.342674 7.060467 5.260749 2.634358 18 H 4.014282 4.845111 5.843803 5.486388 4.025986 19 H 4.721320 1.778927 4.909262 2.894864 1.111988 11 12 13 14 15 11 C 0.000000 12 H 2.673399 0.000000 13 H 4.646092 2.476954 0.000000 14 H 1.109754 3.068762 5.111731 0.000000 15 O 1.426553 3.987445 5.769508 2.062582 0.000000 16 S 2.699501 5.138220 6.481259 3.049131 1.654560 17 O 3.282505 5.783387 7.257564 3.112158 2.512735 18 H 1.116000 2.461306 4.705813 1.821437 1.979805 19 H 3.626801 5.200080 5.776525 3.723160 3.491706 16 17 18 19 16 S 0.000000 17 O 1.465548 0.000000 18 H 3.547783 4.206468 0.000000 19 H 2.435030 2.619961 4.709043 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 3.037835 -0.890587 0.046049 2 6 0 1.771280 -1.466755 0.094222 3 6 0 0.612782 -0.665077 0.000268 4 6 0 0.745419 0.724839 -0.098515 5 6 0 2.031540 1.298561 -0.160665 6 6 0 3.169728 0.498419 -0.095472 7 1 0 -0.707617 -2.209976 0.674480 8 1 0 3.926920 -1.515181 0.111906 9 1 0 1.671830 -2.545912 0.200416 10 6 0 -0.698172 -1.361385 -0.049640 11 6 0 -0.431268 1.663028 -0.111441 12 1 0 2.140280 2.377451 -0.265722 13 1 0 4.159200 0.947216 -0.148695 14 1 0 -0.762530 1.905822 -1.142397 15 8 0 -1.555809 1.165539 0.611723 16 16 0 -2.171586 -0.347981 0.351635 17 8 0 -2.954232 -0.288771 -0.886020 18 1 0 -0.205266 2.603562 0.445133 19 1 0 -0.831984 -1.815681 -1.055736 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3695040 0.6874912 0.5644862 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 340.6946969436 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\tutorial 3-opt+freqnaphthalene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 -0.012477 -0.000849 -0.002555 Ang= -1.46 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) = -0.764991122002E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9978 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 0.000650800 0.000648723 0.000058178 2 6 -0.001298581 0.000656376 0.000052777 3 6 0.000988262 -0.001274150 0.001326611 4 6 -0.003314389 0.003776592 -0.000534591 5 6 0.001029647 -0.001398735 -0.000462851 6 6 0.000883750 0.000133732 -0.000016959 7 1 0.000360732 0.001057148 0.003166489 8 1 0.000031025 -0.000225528 -0.000139078 9 1 -0.000176556 0.000017825 0.000456387 10 6 0.001188877 -0.000228365 -0.005083740 11 6 -0.000102345 -0.000426512 0.001930635 12 1 0.000349086 0.000380259 -0.000385249 13 1 -0.000269365 0.000094410 0.000081412 14 1 -0.000593884 -0.000662813 -0.000307104 15 8 -0.008510784 0.002317987 -0.006519096 16 16 0.005667048 -0.001482114 0.003693152 17 8 0.001318792 -0.003552047 0.000563562 18 1 0.001136493 -0.000528997 0.002028536 19 1 0.000661392 0.000696209 0.000090930 ------------------------------------------------------------------- Cartesian Forces: Max 0.008510784 RMS 0.002179019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007829330 RMS 0.001261191 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.62D-03 DEPred=-1.23D-03 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 5.76D-01 DXNew= 4.0363D+00 1.7268D+00 Trust test= 1.31D+00 RLast= 5.76D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00264 0.01056 0.01208 0.01457 0.01998 Eigenvalues --- 0.02018 0.02122 0.02160 0.02203 0.02287 Eigenvalues --- 0.03896 0.04888 0.06065 0.06761 0.07274 Eigenvalues --- 0.08151 0.10776 0.11988 0.12341 0.13339 Eigenvalues --- 0.15957 0.16000 0.16021 0.16025 0.16684 Eigenvalues --- 0.21110 0.21294 0.21792 0.22004 0.22453 Eigenvalues --- 0.24305 0.25491 0.32973 0.33664 0.33682 Eigenvalues --- 0.33692 0.33743 0.35227 0.36951 0.37230 Eigenvalues --- 0.37715 0.39973 0.41881 0.43363 0.46711 Eigenvalues --- 0.48478 0.49669 0.55655 0.66637 1.15552 Eigenvalues --- 1.26987 RFO step: Lambda=-1.42588703D-03 EMin= 2.63857117D-03 Quartic linear search produced a step of 0.57673. Iteration 1 RMS(Cart)= 0.06576977 RMS(Int)= 0.00508013 Iteration 2 RMS(Cart)= 0.00543669 RMS(Int)= 0.00185407 Iteration 3 RMS(Cart)= 0.00003861 RMS(Int)= 0.00185369 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00185369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63103 -0.00086 0.00117 -0.00029 0.00130 2.63234 R2 2.65018 -0.00061 0.00077 -0.00258 -0.00110 2.64908 R3 2.05705 0.00019 0.00017 0.00034 0.00050 2.05755 R4 2.66822 -0.00014 0.00125 0.00076 0.00173 2.66995 R5 2.05776 -0.00021 -0.00066 -0.00052 -0.00118 2.05658 R6 2.64509 0.00164 0.00148 0.00394 0.00485 2.64994 R7 2.80670 0.00167 0.00483 0.01039 0.01619 2.82289 R8 2.66386 -0.00188 0.00187 -0.00488 -0.00343 2.66043 R9 2.84400 -0.00249 0.00817 -0.02697 -0.01981 2.82418 R10 2.63205 -0.00095 0.00072 -0.00131 -0.00030 2.63175 R11 2.05873 0.00006 -0.00026 -0.00030 -0.00056 2.05817 R12 2.05564 0.00028 0.00083 0.00050 0.00133 2.05697 R13 2.10816 -0.00290 -0.00344 -0.01046 -0.01390 2.09427 R14 3.46339 -0.00184 -0.00206 0.00068 0.00003 3.46342 R15 2.10135 -0.00003 -0.00135 0.00129 -0.00006 2.10130 R16 2.09713 -0.00055 -0.00475 -0.00352 -0.00827 2.08886 R17 2.69579 0.00078 0.00322 0.00392 0.00541 2.70121 R18 2.10893 -0.00178 0.00306 -0.00353 -0.00047 2.10846 R19 3.12667 0.00783 0.00330 0.01136 0.01451 3.14118 R20 2.76949 0.00067 0.00564 0.00315 0.00879 2.77828 A1 2.09315 0.00016 0.00072 0.00102 0.00198 2.09513 A2 2.09840 -0.00025 -0.00073 -0.00128 -0.00213 2.09627 A3 2.09162 0.00009 0.00002 0.00027 0.00017 2.09179 A4 2.10497 0.00051 -0.00166 0.00068 -0.00173 2.10324 A5 2.09044 -0.00039 -0.00119 -0.00228 -0.00310 2.08735 A6 2.08776 -0.00013 0.00285 0.00160 0.00483 2.09258 A7 2.08374 -0.00134 0.00101 -0.00412 -0.00312 2.08062 A8 2.04908 0.00027 0.00243 0.00285 0.00828 2.05737 A9 2.14934 0.00108 -0.00385 0.00177 -0.00518 2.14416 A10 2.08715 0.00044 -0.00034 0.00279 0.00341 2.09056 A11 2.14783 -0.00060 -0.00927 -0.01225 -0.02694 2.12089 A12 2.04795 0.00017 0.00947 0.00964 0.02334 2.07129 A13 2.10563 0.00037 -0.00102 -0.00001 -0.00210 2.10353 A14 2.09252 -0.00067 0.00124 -0.00300 -0.00123 2.09129 A15 2.08503 0.00031 -0.00023 0.00303 0.00334 2.08836 A16 2.09077 -0.00013 0.00076 -0.00017 0.00069 2.09145 A17 2.09337 0.00017 0.00012 0.00056 0.00063 2.09400 A18 2.09904 -0.00004 -0.00087 -0.00039 -0.00131 2.09772 A19 1.92013 0.00046 0.00095 0.00687 0.00912 1.92925 A20 2.02975 0.00076 -0.00996 -0.00354 -0.01641 2.01334 A21 1.90514 0.00049 -0.00569 -0.00151 -0.00682 1.89832 A22 1.84593 -0.00004 0.00648 0.00995 0.01726 1.86320 A23 1.84990 -0.00039 0.00243 -0.00562 -0.00354 1.84636 A24 1.90419 -0.00140 0.00736 -0.00621 0.00182 1.90602 A25 1.95816 -0.00050 0.01182 0.00051 0.01366 1.97183 A26 1.97641 0.00015 -0.02462 -0.01627 -0.04905 1.92737 A27 1.94202 0.00041 0.01289 0.01007 0.02483 1.96686 A28 1.88802 0.00067 0.00602 0.01204 0.02011 1.90813 A29 1.91705 -0.00052 -0.00192 -0.00912 -0.01200 1.90505 A30 1.77289 -0.00017 -0.00560 0.00286 0.00118 1.77407 A31 2.13258 -0.00007 -0.02223 -0.01727 -0.04881 2.08377 A32 1.81422 -0.00172 -0.00783 -0.01628 -0.02980 1.78442 A33 1.84083 -0.00290 0.00545 -0.01345 -0.00916 1.83167 A34 1.86977 0.00367 -0.02540 0.02050 -0.00349 1.86629 D1 0.00126 0.00001 -0.00010 -0.00093 -0.00090 0.00037 D2 3.13761 -0.00006 -0.00028 -0.00176 -0.00177 3.13585 D3 -3.13396 -0.00004 -0.00141 -0.00246 -0.00390 -3.13786 D4 0.00239 -0.00011 -0.00159 -0.00329 -0.00477 -0.00238 D5 0.02212 -0.00006 0.00995 -0.00078 0.00905 0.03118 D6 -3.12500 -0.00004 0.01084 -0.00049 0.01021 -3.11479 D7 -3.12581 -0.00001 0.01126 0.00074 0.01204 -3.11377 D8 0.01025 0.00001 0.01215 0.00103 0.01320 0.02345 D9 -0.03619 0.00014 -0.01674 0.00396 -0.01257 -0.04876 D10 3.05841 0.00033 -0.02894 0.01540 -0.01309 3.04532 D11 3.11064 0.00020 -0.01655 0.00480 -0.01167 3.09896 D12 -0.07794 0.00039 -0.02875 0.01624 -0.01219 -0.09014 D13 0.04738 -0.00016 0.02354 -0.00503 0.01810 0.06548 D14 -3.06908 -0.00042 0.03998 -0.01395 0.02560 -3.04348 D15 -3.04439 -0.00034 0.03637 -0.01717 0.01827 -3.02612 D16 0.12234 -0.00060 0.05281 -0.02609 0.02576 0.14810 D17 0.72265 -0.00028 -0.06610 -0.03719 -0.10337 0.61928 D18 2.81997 0.00056 -0.06383 -0.02117 -0.08518 2.73479 D19 -1.30034 -0.00035 -0.06630 -0.03343 -0.10028 -1.40062 D20 -2.46784 -0.00015 -0.07871 -0.02546 -0.10383 -2.57167 D21 -0.37053 0.00069 -0.07644 -0.00943 -0.08564 -0.45617 D22 1.79235 -0.00022 -0.07891 -0.02169 -0.10074 1.69161 D23 -0.02448 0.00006 -0.01393 0.00325 -0.01023 -0.03471 D24 3.11172 0.00018 -0.01468 0.00664 -0.00774 3.10398 D25 3.09340 0.00029 -0.02940 0.01136 -0.01822 3.07518 D26 -0.05358 0.00041 -0.03016 0.01475 -0.01573 -0.06931 D27 -1.63327 0.00009 0.04300 0.07124 0.11504 -1.51823 D28 0.51015 0.00070 0.04164 0.07523 0.11471 0.62486 D29 2.49419 0.00084 0.02797 0.07526 0.10130 2.59549 D30 1.53292 -0.00017 0.05908 0.06259 0.12271 1.65563 D31 -2.60684 0.00045 0.05772 0.06658 0.12239 -2.48446 D32 -0.62280 0.00058 0.04404 0.06661 0.10898 -0.51383 D33 -0.01056 0.00004 -0.00295 -0.00038 -0.00349 -0.01405 D34 3.13658 0.00001 -0.00385 -0.00068 -0.00466 3.13192 D35 3.13640 -0.00008 -0.00221 -0.00374 -0.00597 3.13043 D36 0.00035 -0.00010 -0.00310 -0.00404 -0.00713 -0.00678 D37 0.03936 -0.00096 0.01260 -0.00584 0.00619 0.04555 D38 2.00390 0.00130 -0.01667 0.00512 -0.01249 1.99141 D39 2.17609 0.00010 0.01239 0.00834 0.02034 2.19643 D40 -2.14256 0.00235 -0.01688 0.01930 0.00166 -2.14090 D41 -2.12401 -0.00102 0.02161 0.00399 0.02587 -2.09814 D42 -0.15947 0.00123 -0.00765 0.01495 0.00719 -0.15228 D43 -0.89222 -0.00106 -0.11117 -0.09617 -0.20527 -1.09749 D44 1.28957 -0.00111 -0.10850 -0.09784 -0.20720 1.08237 D45 -2.97623 -0.00151 -0.11088 -0.10211 -0.21232 3.09463 D46 0.59481 0.00082 0.07991 0.05512 0.13146 0.72627 D47 -1.34873 0.00337 0.08772 0.06915 0.15526 -1.19348 Item Value Threshold Converged? Maximum Force 0.007829 0.000450 NO RMS Force 0.001261 0.000300 NO Maximum Displacement 0.263404 0.001800 NO RMS Displacement 0.068074 0.001200 NO Predicted change in Energy=-1.094847D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.728908 -1.148898 -0.282997 2 6 0 -5.339321 -1.163665 -0.378919 3 6 0 -4.590133 0.006203 -0.121343 4 6 0 -5.264594 1.199427 0.174858 5 6 0 -6.667740 1.199553 0.289704 6 6 0 -7.395436 0.032467 0.070910 7 1 0 -2.763282 -0.835777 -0.879579 8 1 0 -7.299604 -2.055095 -0.479517 9 1 0 -4.828963 -2.086158 -0.648971 10 6 0 -3.100473 -0.104984 -0.117718 11 6 0 -4.531950 2.492319 0.333513 12 1 0 -7.189449 2.118260 0.554319 13 1 0 -8.479412 0.036586 0.169973 14 1 0 -4.164020 2.656295 1.362884 15 8 0 -3.432734 2.558026 -0.577881 16 16 0 -2.196183 1.455100 -0.445469 17 8 0 -1.488523 1.753747 0.808131 18 1 0 -5.139638 3.373035 0.017358 19 1 0 -2.774940 -0.517552 0.862215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392972 0.000000 3 C 2.436135 1.412877 0.000000 4 C 2.805080 2.428262 1.402289 0.000000 5 C 2.418047 2.792232 2.430946 1.407839 0.000000 6 C 1.401832 2.420886 2.812006 2.431685 1.392660 7 H 4.022456 2.644645 2.149706 3.392706 4.555721 8 H 1.088810 2.155801 3.423226 3.893763 3.403482 9 H 2.149927 1.088295 2.171038 3.415192 3.880478 10 C 3.779235 2.490276 1.493807 2.543719 3.820105 11 C 4.297112 3.811251 2.528053 1.494493 2.496951 12 H 3.404044 3.881358 3.416686 2.166406 1.089138 13 H 2.162133 3.406179 3.900292 3.418666 2.156149 14 H 4.875149 4.359738 3.067163 2.178333 3.089082 15 O 4.969206 4.186364 2.838978 2.401691 3.614335 16 S 5.229990 4.091659 2.816976 3.140910 4.538789 17 O 6.089134 4.974840 3.679377 3.868723 5.234519 18 H 4.802485 4.558350 3.414198 2.182886 2.670822 19 H 4.164609 2.921288 2.129936 3.101427 4.293031 6 7 8 9 10 6 C 0.000000 7 H 4.807716 0.000000 8 H 2.161034 4.714341 0.000000 9 H 3.404935 2.425628 2.476640 0.000000 10 C 4.301300 1.108237 4.643978 2.682342 0.000000 11 C 3.784097 3.959294 5.385156 4.692116 2.999787 12 H 2.150964 5.511203 4.300912 4.969600 4.702570 13 H 1.088500 5.876795 2.487753 4.301452 5.388487 14 H 4.358409 4.380100 5.951767 5.194283 3.308772 15 O 4.743668 3.472331 6.020237 4.850047 2.722824 16 S 5.415050 2.399618 6.194153 4.417403 1.832763 17 O 6.196606 3.343503 7.066398 5.294012 2.628776 18 H 4.031239 4.915858 5.863184 5.508475 4.033987 19 H 4.719922 1.770664 4.963554 2.993863 1.111959 11 12 13 14 15 11 C 0.000000 12 H 2.692764 0.000000 13 H 4.651863 2.478929 0.000000 14 H 1.105380 3.177496 5.187342 0.000000 15 O 1.429417 3.948187 5.690861 2.076296 0.000000 16 S 2.671787 5.135373 6.470696 2.930084 1.662238 17 O 3.167523 5.718203 7.226923 2.877608 2.519494 18 H 1.115750 2.462623 4.723268 1.809968 1.982945 19 H 3.525044 5.150747 5.772977 3.500503 3.459155 16 17 18 19 16 S 0.000000 17 O 1.470200 0.000000 18 H 3.543531 4.071616 0.000000 19 H 2.436463 2.610861 4.630577 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 3.029851 -0.878386 0.075015 2 6 0 1.765480 -1.462537 0.097505 3 6 0 0.605360 -0.666871 -0.033870 4 6 0 0.737847 0.725958 -0.128150 5 6 0 2.020355 1.305074 -0.170691 6 6 0 3.159323 0.509000 -0.078383 7 1 0 -0.718804 -2.271464 0.507527 8 1 0 3.919653 -1.498140 0.173322 9 1 0 1.673573 -2.540928 0.211564 10 6 0 -0.712576 -1.363726 -0.128211 11 6 0 -0.455869 1.625016 -0.143873 12 1 0 2.124226 2.383792 -0.279321 13 1 0 4.148379 0.961539 -0.120922 14 1 0 -0.868405 1.776823 -1.158088 15 8 0 -1.479371 1.110430 0.711041 16 16 0 -2.166587 -0.363093 0.365354 17 8 0 -2.946411 -0.192723 -0.869287 18 1 0 -0.252507 2.618676 0.321080 19 1 0 -0.853094 -1.723623 -1.170891 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3913288 0.6918216 0.5717044 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 341.4647161785 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\tutorial 3-opt+freqnaphthalene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.008147 -0.001405 0.000417 Ang= -0.95 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) = -0.776988634344E-01 A.U. after 17 cycles NFock= 16 Conv=0.73D-08 -V/T= 0.9977 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 0.000652074 0.000499584 -0.000174764 2 6 0.000144012 0.002319096 0.000695790 3 6 0.003200885 -0.004307811 0.000034002 4 6 -0.005296481 -0.002683848 -0.000006269 5 6 0.001173924 -0.000808420 -0.000617500 6 6 -0.000010913 -0.000285439 0.000190678 7 1 0.000787053 0.000087819 0.000828671 8 1 0.000031381 -0.000152816 0.000081402 9 1 0.000301989 0.000117582 0.000493655 10 6 -0.005008607 0.000557971 -0.002243893 11 6 0.000720950 0.005641601 -0.000355279 12 1 0.000164292 0.000416190 -0.000395943 13 1 0.000021478 0.000031670 -0.000158389 14 1 0.000491598 -0.000224128 0.001596889 15 8 -0.003864315 0.003649343 -0.004537990 16 16 0.004950156 -0.000901850 0.004624961 17 8 0.000422205 -0.003157098 -0.001800804 18 1 0.000494239 -0.001469225 0.001586211 19 1 0.000624079 0.000669780 0.000158573 ------------------------------------------------------------------- Cartesian Forces: Max 0.005641601 RMS 0.002118120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006176746 RMS 0.001197035 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.20D-03 DEPred=-1.09D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.68D-01 DXNew= 4.0363D+00 1.7031D+00 Trust test= 1.10D+00 RLast= 5.68D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00352 0.01075 0.01163 0.01450 0.01995 Eigenvalues --- 0.02001 0.02122 0.02158 0.02194 0.02287 Eigenvalues --- 0.03890 0.04774 0.06204 0.06756 0.07282 Eigenvalues --- 0.08214 0.09844 0.11918 0.12085 0.13519 Eigenvalues --- 0.14942 0.16000 0.16017 0.16024 0.16074 Eigenvalues --- 0.20049 0.20940 0.22001 0.22403 0.23324 Eigenvalues --- 0.24286 0.26757 0.33166 0.33666 0.33681 Eigenvalues --- 0.33689 0.33780 0.35218 0.36747 0.37379 Eigenvalues --- 0.38110 0.39917 0.41833 0.43552 0.46762 Eigenvalues --- 0.48475 0.49849 0.55418 0.65672 1.13354 Eigenvalues --- 1.27450 RFO step: Lambda=-8.45911750D-04 EMin= 3.52433193D-03 Quartic linear search produced a step of 0.13472. Iteration 1 RMS(Cart)= 0.02895225 RMS(Int)= 0.00063923 Iteration 2 RMS(Cart)= 0.00067976 RMS(Int)= 0.00028940 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00028940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63234 -0.00068 0.00018 -0.00049 -0.00024 2.63210 R2 2.64908 -0.00034 -0.00015 -0.00217 -0.00220 2.64688 R3 2.05755 0.00010 0.00007 0.00042 0.00049 2.05804 R4 2.66995 -0.00275 0.00023 -0.00432 -0.00413 2.66583 R5 2.05658 -0.00008 -0.00016 -0.00008 -0.00024 2.05634 R6 2.64994 0.00141 0.00065 0.00436 0.00485 2.65479 R7 2.82289 -0.00313 0.00218 -0.00853 -0.00617 2.81672 R8 2.66043 -0.00144 -0.00046 -0.00313 -0.00367 2.65676 R9 2.82418 0.00483 -0.00267 0.02265 0.01974 2.84392 R10 2.63175 -0.00015 -0.00004 0.00028 0.00028 2.63203 R11 2.05817 0.00018 -0.00008 0.00055 0.00048 2.05865 R12 2.05697 -0.00004 0.00018 0.00024 0.00041 2.05738 R13 2.09427 -0.00039 -0.00187 -0.00585 -0.00772 2.08655 R14 3.46342 -0.00023 0.00000 0.00363 0.00391 3.46733 R15 2.10130 0.00007 -0.00001 0.00041 0.00040 2.10170 R16 2.08886 0.00162 -0.00111 0.00260 0.00149 2.09036 R17 2.70121 0.00223 0.00073 0.00311 0.00360 2.70480 R18 2.10846 -0.00188 -0.00006 -0.00512 -0.00518 2.10328 R19 3.14118 0.00618 0.00195 0.01035 0.01229 3.15347 R20 2.77828 -0.00197 0.00118 -0.00045 0.00073 2.77901 A1 2.09513 0.00010 0.00027 0.00072 0.00102 2.09615 A2 2.09627 -0.00014 -0.00029 -0.00115 -0.00145 2.09482 A3 2.09179 0.00004 0.00002 0.00043 0.00043 2.09222 A4 2.10324 0.00052 -0.00023 0.00201 0.00165 2.10488 A5 2.08735 0.00010 -0.00042 -0.00042 -0.00077 2.08658 A6 2.09258 -0.00063 0.00065 -0.00160 -0.00089 2.09170 A7 2.08062 -0.00027 -0.00042 -0.00210 -0.00258 2.07804 A8 2.05737 -0.00030 0.00112 0.00129 0.00285 2.06022 A9 2.14416 0.00057 -0.00070 0.00132 0.00018 2.14434 A10 2.09056 0.00000 0.00046 0.00110 0.00172 2.09228 A11 2.12089 -0.00067 -0.00363 -0.00876 -0.01329 2.10760 A12 2.07129 0.00068 0.00314 0.00777 0.01165 2.08294 A13 2.10353 0.00000 -0.00028 0.00059 0.00010 2.10362 A14 2.09129 -0.00034 -0.00017 -0.00258 -0.00265 2.08864 A15 2.08836 0.00034 0.00045 0.00201 0.00256 2.09092 A16 2.09145 -0.00033 0.00009 -0.00102 -0.00093 2.09052 A17 2.09400 0.00016 0.00008 0.00059 0.00067 2.09467 A18 2.09772 0.00017 -0.00018 0.00044 0.00026 2.09798 A19 1.92925 -0.00017 0.00123 0.00315 0.00441 1.93367 A20 2.01334 0.00221 -0.00221 0.01008 0.00757 2.02091 A21 1.89832 0.00012 -0.00092 0.00327 0.00243 1.90075 A22 1.86320 -0.00061 0.00233 0.00154 0.00396 1.86715 A23 1.84636 0.00003 -0.00048 -0.00467 -0.00518 1.84118 A24 1.90602 -0.00178 0.00025 -0.01489 -0.01465 1.89137 A25 1.97183 -0.00075 0.00184 -0.00613 -0.00407 1.96776 A26 1.92737 -0.00006 -0.00661 -0.00724 -0.01523 1.91214 A27 1.96686 0.00012 0.00335 0.01090 0.01464 1.98150 A28 1.90813 0.00045 0.00271 0.00200 0.00496 1.91309 A29 1.90505 -0.00010 -0.00162 -0.00640 -0.00814 1.89691 A30 1.77407 0.00047 0.00016 0.00818 0.00902 1.78309 A31 2.08377 -0.00159 -0.00658 -0.01001 -0.01803 2.06574 A32 1.78442 -0.00043 -0.00401 -0.00441 -0.00908 1.77534 A33 1.83167 -0.00210 -0.00123 -0.01649 -0.01783 1.81384 A34 1.86629 0.00288 -0.00047 0.02570 0.02528 1.89157 D1 0.00037 0.00000 -0.00012 0.00185 0.00174 0.00210 D2 3.13585 -0.00010 -0.00024 0.00005 -0.00016 3.13569 D3 -3.13786 0.00001 -0.00053 -0.00075 -0.00128 -3.13914 D4 -0.00238 -0.00008 -0.00064 -0.00254 -0.00317 -0.00556 D5 0.03118 -0.00012 0.00122 -0.01045 -0.00925 0.02193 D6 -3.11479 -0.00013 0.00138 -0.00899 -0.00764 -3.12243 D7 -3.11377 -0.00013 0.00162 -0.00786 -0.00624 -3.12001 D8 0.02345 -0.00015 0.00178 -0.00641 -0.00463 0.01882 D9 -0.04876 0.00022 -0.00169 0.01554 0.01385 -0.03491 D10 3.04532 0.00025 -0.00176 0.02732 0.02562 3.07095 D11 3.09896 0.00032 -0.00157 0.01734 0.01575 3.11472 D12 -0.09014 0.00034 -0.00164 0.02912 0.02752 -0.06261 D13 0.06548 -0.00030 0.00244 -0.02413 -0.02173 0.04375 D14 -3.04348 -0.00042 0.00345 -0.02862 -0.02512 -3.06860 D15 -3.02612 -0.00030 0.00246 -0.03652 -0.03417 -3.06029 D16 0.14810 -0.00041 0.00347 -0.04100 -0.03756 0.11054 D17 0.61928 -0.00004 -0.01393 -0.00305 -0.01698 0.60230 D18 2.73479 0.00063 -0.01147 0.00877 -0.00262 2.73217 D19 -1.40062 -0.00005 -0.01351 -0.00108 -0.01461 -1.41524 D20 -2.57167 -0.00004 -0.01399 0.00909 -0.00481 -2.57648 D21 -0.45617 0.00063 -0.01154 0.02090 0.00955 -0.44661 D22 1.69161 -0.00005 -0.01357 0.01106 -0.00244 1.68917 D23 -0.03471 0.00017 -0.00138 0.01571 0.01439 -0.02032 D24 3.10398 0.00030 -0.00104 0.01920 0.01820 3.12219 D25 3.07518 0.00026 -0.00245 0.01976 0.01727 3.09245 D26 -0.06931 0.00040 -0.00212 0.02326 0.02108 -0.04823 D27 -1.51823 0.00041 0.01550 0.05013 0.06568 -1.45255 D28 0.62486 0.00042 0.01545 0.04294 0.05808 0.68294 D29 2.59549 0.00103 0.01365 0.05491 0.06822 2.66371 D30 1.65563 0.00030 0.01653 0.04581 0.06249 1.71812 D31 -2.48446 0.00031 0.01649 0.03862 0.05489 -2.42957 D32 -0.51383 0.00092 0.01468 0.05059 0.06503 -0.44880 D33 -0.01405 0.00006 -0.00047 0.00172 0.00122 -0.01283 D34 3.13192 0.00007 -0.00063 0.00026 -0.00039 3.13153 D35 3.13043 -0.00007 -0.00080 -0.00176 -0.00258 3.12785 D36 -0.00678 -0.00006 -0.00096 -0.00323 -0.00420 -0.01097 D37 0.04555 -0.00082 0.00083 -0.00624 -0.00544 0.04011 D38 1.99141 0.00145 -0.00168 0.01452 0.01275 2.00415 D39 2.19643 -0.00002 0.00274 0.00577 0.00854 2.20497 D40 -2.14090 0.00224 0.00022 0.02654 0.02674 -2.11417 D41 -2.09814 -0.00116 0.00348 -0.00608 -0.00250 -2.10064 D42 -0.15228 0.00110 0.00097 0.01469 0.01569 -0.13659 D43 -1.09749 0.00067 -0.02765 -0.02722 -0.05459 -1.15207 D44 1.08237 0.00000 -0.02791 -0.03859 -0.06668 1.01569 D45 3.09463 0.00030 -0.02860 -0.04107 -0.06950 3.02513 D46 0.72627 0.00025 0.01771 0.01092 0.02799 0.75426 D47 -1.19348 0.00175 0.02092 0.02205 0.04285 -1.15063 Item Value Threshold Converged? Maximum Force 0.006177 0.000450 NO RMS Force 0.001197 0.000300 NO Maximum Displacement 0.155340 0.001800 NO RMS Displacement 0.029038 0.001200 NO Predicted change in Energy=-4.764964D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.729190 -1.153244 -0.277016 2 6 0 -5.338814 -1.166631 -0.358843 3 6 0 -4.593609 0.005482 -0.112105 4 6 0 -5.275297 1.199500 0.176415 5 6 0 -6.678236 1.200564 0.267538 6 6 0 -7.402244 0.030751 0.050124 7 1 0 -2.769428 -0.832523 -0.873258 8 1 0 -7.295050 -2.064139 -0.467133 9 1 0 -4.824755 -2.092724 -0.608261 10 6 0 -3.106444 -0.093992 -0.124829 11 6 0 -4.523782 2.491298 0.353410 12 1 0 -7.202222 2.124540 0.509364 13 1 0 -8.487927 0.035460 0.131240 14 1 0 -4.116527 2.612670 1.374693 15 8 0 -3.458437 2.560342 -0.599978 16 16 0 -2.204898 1.466707 -0.468404 17 8 0 -1.480707 1.739723 0.782053 18 1 0 -5.124490 3.393239 0.099560 19 1 0 -2.763245 -0.488134 0.856900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392847 0.000000 3 C 2.435272 1.410694 0.000000 4 C 2.802643 2.426749 1.404857 0.000000 5 C 2.416516 2.791060 2.432698 1.405895 0.000000 6 C 1.400666 2.420480 2.813430 2.430191 1.392810 7 H 4.017224 2.641589 2.146914 3.392685 4.551224 8 H 1.089069 2.155019 3.421573 3.891644 3.402718 9 H 2.149236 1.088169 2.168424 3.414299 3.879195 10 C 3.777495 2.487728 1.490542 2.543186 3.819362 11 C 4.306269 3.814712 2.529993 1.504940 2.512974 12 H 3.403824 3.880448 3.417820 2.163237 1.089391 13 H 2.161677 3.406189 3.902029 3.417312 2.156624 14 H 4.871988 4.333850 3.039015 2.185331 3.127649 15 O 4.959119 4.181422 2.837948 2.399096 3.601206 16 S 5.231634 4.094863 2.822777 3.148737 4.541277 17 O 6.085842 4.963217 3.673863 3.880407 5.250688 18 H 4.836051 4.587863 3.435628 2.200259 2.692614 19 H 4.178140 2.927788 2.129051 3.101866 4.304207 6 7 8 9 10 6 C 0.000000 7 H 4.802172 0.000000 8 H 2.160465 4.707767 0.000000 9 H 3.403830 2.425428 2.474487 0.000000 10 C 4.301170 1.104153 4.641452 2.679782 0.000000 11 C 3.798923 3.953512 5.394926 4.693469 2.986852 12 H 2.152873 5.505046 4.301999 4.968575 4.701009 13 H 1.088720 5.870574 2.487835 4.300564 5.389127 14 H 4.383689 4.328662 5.947090 5.155039 3.254974 15 O 4.730231 3.472887 6.010248 4.849527 2.719403 16 S 5.416941 2.401887 6.194879 4.421851 1.834833 17 O 6.206522 3.319233 7.059492 5.272882 2.613038 18 H 4.061642 4.934547 5.900462 5.539552 4.035299 19 H 4.737134 1.764111 4.977359 2.995200 1.112171 11 12 13 14 15 11 C 0.000000 12 H 2.707928 0.000000 13 H 4.668506 2.481989 0.000000 14 H 1.106168 3.241695 5.224685 0.000000 15 O 1.431320 3.928931 5.674988 2.082102 0.000000 16 S 2.665031 5.134396 6.471824 2.892155 1.668744 17 O 3.163686 5.740922 7.240802 2.839156 2.548498 18 H 1.113008 2.468706 4.752726 1.803120 1.989675 19 H 3.497143 5.162496 5.794197 3.422641 3.449492 16 17 18 19 16 S 0.000000 17 O 1.470589 0.000000 18 H 3.543744 4.059195 0.000000 19 H 2.426847 2.571742 4.605876 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 3.027638 -0.883323 0.074801 2 6 0 1.761706 -1.464151 0.083462 3 6 0 0.604948 -0.666959 -0.044819 4 6 0 0.744353 0.727778 -0.139143 5 6 0 2.026693 1.303791 -0.157988 6 6 0 3.162937 0.504308 -0.059513 7 1 0 -0.720243 -2.263687 0.506152 8 1 0 3.914452 -1.507940 0.172202 9 1 0 1.667168 -2.543650 0.182749 10 6 0 -0.715211 -1.354800 -0.120786 11 6 0 -0.466056 1.620993 -0.182987 12 1 0 2.131218 2.384284 -0.249532 13 1 0 4.153653 0.955071 -0.084080 14 1 0 -0.894399 1.711226 -1.198855 15 8 0 -1.462173 1.122535 0.715884 16 16 0 -2.168024 -0.351443 0.378434 17 8 0 -2.949062 -0.218720 -0.860515 18 1 0 -0.279161 2.642607 0.217215 19 1 0 -0.876474 -1.711168 -1.161901 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3906448 0.6913356 0.5716183 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 341.4249110785 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\tutorial 3-opt+freqnaphthalene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003114 -0.000385 0.000412 Ang= 0.36 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) = -0.782384313299E-01 A.U. after 16 cycles NFock= 15 Conv=0.72D-08 -V/T= 0.9977 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 -0.000196099 -0.000080020 -0.000302999 2 6 0.000514822 0.001143677 0.000422450 3 6 0.001023398 -0.001322927 -0.000254288 4 6 -0.000679406 0.001866943 0.000507786 5 6 0.002020957 0.000935066 -0.000273418 6 6 -0.000583691 -0.000394761 0.000271870 7 1 0.001156273 -0.000954279 -0.000854101 8 1 0.000009883 -0.000103710 0.000145394 9 1 0.000296903 -0.000077077 0.000193314 10 6 -0.003055301 0.001099320 -0.000154761 11 6 -0.001795098 -0.000001491 -0.001014962 12 1 -0.000015914 0.000151759 -0.000167758 13 1 0.000136033 0.000076809 -0.000180795 14 1 0.000301217 -0.000583271 0.001033224 15 8 -0.001667923 0.002629892 -0.001372432 16 16 0.002944237 -0.001243957 0.003130413 17 8 -0.000533591 -0.001122265 -0.002390464 18 1 -0.000251758 -0.002129257 0.000548495 19 1 0.000375060 0.000109551 0.000713031 ------------------------------------------------------------------- Cartesian Forces: Max 0.003130413 RMS 0.001173848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003084926 RMS 0.000691400 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 DE= -5.40D-04 DEPred=-4.76D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 4.0363D+00 6.7574D-01 Trust test= 1.13D+00 RLast= 2.25D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00417 0.00834 0.01183 0.01426 0.01964 Eigenvalues --- 0.02000 0.02122 0.02159 0.02192 0.02287 Eigenvalues --- 0.03798 0.04856 0.06125 0.06810 0.07262 Eigenvalues --- 0.08227 0.09467 0.11897 0.12039 0.13195 Eigenvalues --- 0.14555 0.16000 0.16014 0.16031 0.16041 Eigenvalues --- 0.19509 0.20832 0.22003 0.22412 0.23519 Eigenvalues --- 0.24355 0.30423 0.33098 0.33663 0.33682 Eigenvalues --- 0.33692 0.33757 0.35189 0.36679 0.37452 Eigenvalues --- 0.37994 0.40263 0.42231 0.44189 0.45372 Eigenvalues --- 0.48596 0.49794 0.54310 0.65446 1.11483 Eigenvalues --- 1.26964 RFO step: Lambda=-2.58387623D-04 EMin= 4.17184761D-03 Quartic linear search produced a step of 0.25316. Iteration 1 RMS(Cart)= 0.02453578 RMS(Int)= 0.00024036 Iteration 2 RMS(Cart)= 0.00029254 RMS(Int)= 0.00007246 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63210 0.00030 -0.00006 0.00130 0.00127 2.63337 R2 2.64688 0.00021 -0.00056 0.00072 0.00022 2.64709 R3 2.05804 0.00006 0.00012 0.00034 0.00046 2.05850 R4 2.66583 -0.00123 -0.00104 -0.00129 -0.00235 2.66347 R5 2.05634 0.00016 -0.00006 0.00089 0.00083 2.05717 R6 2.65479 0.00030 0.00123 0.00155 0.00265 2.65745 R7 2.81672 -0.00128 -0.00156 -0.00312 -0.00469 2.81203 R8 2.65676 -0.00170 -0.00093 -0.00231 -0.00327 2.65349 R9 2.84392 -0.00257 0.00500 -0.01208 -0.00715 2.83677 R10 2.63203 0.00057 0.00007 0.00181 0.00190 2.63393 R11 2.05865 0.00010 0.00012 0.00060 0.00072 2.05937 R12 2.05738 -0.00015 0.00010 -0.00033 -0.00023 2.05715 R13 2.08655 0.00157 -0.00195 0.00402 0.00207 2.08862 R14 3.46733 -0.00009 0.00099 0.00129 0.00234 3.46967 R15 2.10170 0.00071 0.00010 0.00242 0.00252 2.10422 R16 2.09036 0.00100 0.00038 0.00337 0.00375 2.09410 R17 2.70480 0.00092 0.00091 0.00102 0.00193 2.70674 R18 2.10328 -0.00171 -0.00131 -0.00491 -0.00622 2.09706 R19 3.15347 0.00308 0.00311 0.00362 0.00678 3.16025 R20 2.77901 -0.00250 0.00019 -0.00324 -0.00305 2.77596 A1 2.09615 -0.00018 0.00026 -0.00043 -0.00018 2.09597 A2 2.09482 0.00005 -0.00037 -0.00014 -0.00050 2.09432 A3 2.09222 0.00012 0.00011 0.00057 0.00068 2.09290 A4 2.10488 0.00010 0.00042 0.00099 0.00131 2.10620 A5 2.08658 0.00019 -0.00020 0.00064 0.00049 2.08707 A6 2.09170 -0.00030 -0.00022 -0.00163 -0.00181 2.08989 A7 2.07804 -0.00008 -0.00065 -0.00068 -0.00139 2.07665 A8 2.06022 -0.00002 0.00072 0.00000 0.00093 2.06115 A9 2.14434 0.00009 0.00005 0.00089 0.00072 2.14506 A10 2.09228 0.00047 0.00044 0.00113 0.00155 2.09383 A11 2.10760 0.00045 -0.00336 0.00265 -0.00098 2.10662 A12 2.08294 -0.00092 0.00295 -0.00365 -0.00043 2.08250 A13 2.10362 -0.00008 0.00002 0.00026 0.00017 2.10380 A14 2.08864 -0.00001 -0.00067 0.00013 -0.00049 2.08815 A15 2.09092 0.00009 0.00065 -0.00039 0.00031 2.09123 A16 2.09052 -0.00022 -0.00024 -0.00054 -0.00079 2.08973 A17 2.09467 0.00015 0.00017 0.00065 0.00083 2.09550 A18 2.09798 0.00007 0.00007 -0.00011 -0.00004 2.09795 A19 1.93367 0.00038 0.00112 0.00271 0.00384 1.93751 A20 2.02091 0.00043 0.00192 0.00391 0.00568 2.02659 A21 1.90075 0.00007 0.00062 0.00341 0.00409 1.90484 A22 1.86715 -0.00041 0.00100 -0.00341 -0.00238 1.86477 A23 1.84118 -0.00001 -0.00131 -0.00121 -0.00257 1.83862 A24 1.89137 -0.00052 -0.00371 -0.00613 -0.00983 1.88153 A25 1.96776 -0.00064 -0.00103 -0.00681 -0.00782 1.95993 A26 1.91214 0.00029 -0.00386 0.00753 0.00337 1.91551 A27 1.98150 -0.00116 0.00371 -0.00852 -0.00475 1.97675 A28 1.91309 0.00042 0.00126 -0.00129 0.00004 1.91313 A29 1.89691 0.00064 -0.00206 0.00324 0.00111 1.89802 A30 1.78309 0.00061 0.00228 0.00733 0.00974 1.79283 A31 2.06574 -0.00087 -0.00456 0.00218 -0.00253 2.06321 A32 1.77534 -0.00048 -0.00230 0.00354 0.00116 1.77649 A33 1.81384 -0.00028 -0.00451 -0.00333 -0.00785 1.80599 A34 1.89157 0.00094 0.00640 0.01053 0.01695 1.90851 D1 0.00210 -0.00003 0.00044 0.00094 0.00136 0.00347 D2 3.13569 -0.00008 -0.00004 0.00044 0.00039 3.13607 D3 -3.13914 0.00003 -0.00032 0.00140 0.00107 -3.13808 D4 -0.00556 -0.00002 -0.00080 0.00090 0.00009 -0.00547 D5 0.02193 -0.00006 -0.00234 -0.00818 -0.01052 0.01140 D6 -3.12243 -0.00009 -0.00193 -0.00874 -0.01067 -3.13310 D7 -3.12001 -0.00012 -0.00158 -0.00864 -0.01023 -3.13024 D8 0.01882 -0.00016 -0.00117 -0.00920 -0.01037 0.00845 D9 -0.03491 0.00016 0.00351 0.01335 0.01684 -0.01807 D10 3.07095 0.00003 0.00649 0.01962 0.02610 3.09704 D11 3.11472 0.00021 0.00399 0.01383 0.01781 3.13252 D12 -0.06261 0.00008 0.00697 0.02010 0.02706 -0.03555 D13 0.04375 -0.00018 -0.00550 -0.02035 -0.02584 0.01791 D14 -3.06860 -0.00023 -0.00636 -0.02561 -0.03193 -3.10054 D15 -3.06029 -0.00004 -0.00865 -0.02691 -0.03557 -3.09586 D16 0.11054 -0.00009 -0.00951 -0.03217 -0.04166 0.06888 D17 0.60230 0.00017 -0.00430 0.01769 0.01340 0.61570 D18 2.73217 0.00025 -0.00066 0.01823 0.01762 2.74979 D19 -1.41524 -0.00008 -0.00370 0.01563 0.01192 -1.40331 D20 -2.57648 0.00004 -0.00122 0.02418 0.02300 -2.55348 D21 -0.44661 0.00011 0.00242 0.02472 0.02722 -0.41939 D22 1.68917 -0.00021 -0.00062 0.02212 0.02152 1.71069 D23 -0.02032 0.00010 0.00364 0.01336 0.01701 -0.00330 D24 3.12219 0.00014 0.00461 0.01308 0.01770 3.13989 D25 3.09245 0.00017 0.00437 0.01865 0.02301 3.11546 D26 -0.04823 0.00021 0.00534 0.01837 0.02369 -0.02454 D27 -1.45255 0.00014 0.01663 0.01500 0.03165 -1.42090 D28 0.68294 0.00045 0.01470 0.01410 0.02877 0.71171 D29 2.66371 0.00072 0.01727 0.02297 0.04016 2.70388 D30 1.71812 0.00007 0.01582 0.00969 0.02557 1.74369 D31 -2.42957 0.00038 0.01390 0.00879 0.02268 -2.40688 D32 -0.44880 0.00065 0.01646 0.01766 0.03408 -0.41472 D33 -0.01283 0.00003 0.00031 0.00103 0.00134 -0.01149 D34 3.13153 0.00006 -0.00010 0.00158 0.00148 3.13302 D35 3.12785 -0.00002 -0.00065 0.00131 0.00065 3.12850 D36 -0.01097 0.00002 -0.00106 0.00186 0.00080 -0.01017 D37 0.04011 -0.00033 -0.00138 -0.00012 -0.00151 0.03860 D38 2.00415 0.00042 0.00323 0.01143 0.01463 2.01878 D39 2.20497 0.00014 0.00216 0.00345 0.00561 2.21058 D40 -2.11417 0.00089 0.00677 0.01500 0.02175 -2.09242 D41 -2.10064 -0.00032 -0.00063 -0.00254 -0.00311 -2.10375 D42 -0.13659 0.00043 0.00397 0.00901 0.01302 -0.12357 D43 -1.15207 0.00016 -0.01382 0.01580 0.00208 -1.15000 D44 1.01569 -0.00017 -0.01688 0.01144 -0.00546 1.01023 D45 3.02513 0.00104 -0.01760 0.01822 0.00068 3.02581 D46 0.75426 -0.00028 0.00709 -0.02130 -0.01429 0.73997 D47 -1.15063 -0.00008 0.01085 -0.02265 -0.01181 -1.16244 Item Value Threshold Converged? Maximum Force 0.003085 0.000450 NO RMS Force 0.000691 0.000300 NO Maximum Displacement 0.090817 0.001800 NO RMS Displacement 0.024540 0.001200 NO Predicted change in Energy=-1.541297D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.728984 -1.155589 -0.263085 2 6 0 -5.337360 -1.169660 -0.334355 3 6 0 -4.593747 0.005788 -0.106516 4 6 0 -5.278488 1.201838 0.173053 5 6 0 -6.680901 1.207284 0.242958 6 6 0 -7.405018 0.034923 0.033307 7 1 0 -2.774488 -0.818668 -0.897627 8 1 0 -7.292521 -2.071261 -0.437938 9 1 0 -4.820225 -2.100590 -0.560202 10 6 0 -3.108943 -0.086747 -0.139996 11 6 0 -4.527701 2.486758 0.369952 12 1 0 -7.206054 2.136821 0.461540 13 1 0 -8.491734 0.043713 0.096683 14 1 0 -4.116152 2.580450 1.394574 15 8 0 -3.464392 2.577348 -0.585441 16 16 0 -2.209106 1.477623 -0.477926 17 8 0 -1.458487 1.715514 0.762182 18 1 0 -5.135120 3.388007 0.145755 19 1 0 -2.745883 -0.484663 0.834554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393519 0.000000 3 C 2.435681 1.409449 0.000000 4 C 2.802074 2.425888 1.406260 0.000000 5 C 2.416932 2.790744 2.433503 1.404165 0.000000 6 C 1.400781 2.421034 2.814896 2.429681 1.393818 7 H 4.019228 2.647410 2.148322 3.390991 4.545930 8 H 1.089313 2.155521 3.421600 3.891377 3.403903 9 H 2.150504 1.088608 2.166552 3.413751 3.879331 10 C 3.776542 2.485220 1.488062 2.542711 3.818384 11 C 4.302682 3.810641 2.527172 1.501156 2.507878 12 H 3.404796 3.880500 3.418791 2.161695 1.089772 13 H 2.162186 3.407073 3.903464 3.416436 2.157408 14 H 4.851052 4.306259 3.018320 2.178005 3.128856 15 O 4.969536 4.196560 2.849164 2.399643 3.592945 16 S 5.235385 4.100572 2.826793 3.149752 4.537589 17 O 6.088722 4.957043 3.675276 3.899146 5.272713 18 H 4.832371 4.587345 3.434550 2.191035 2.674779 19 H 4.185695 2.924264 2.130905 3.113833 4.324007 6 7 8 9 10 6 C 0.000000 7 H 4.799694 0.000000 8 H 2.161189 4.710936 0.000000 9 H 3.404970 2.437666 2.475491 0.000000 10 C 4.301290 1.105248 4.639977 2.675934 0.000000 11 C 3.795231 3.950488 5.391888 4.689831 2.982591 12 H 2.154285 5.497365 4.304009 4.969083 4.700257 13 H 1.088598 5.866793 2.489388 4.302269 5.389571 14 H 4.376002 4.313729 5.923330 5.121425 3.237795 15 O 4.730255 3.479419 6.023777 4.870525 2.724365 16 S 5.416664 2.401825 6.199781 4.430386 1.836071 17 O 6.222288 3.302863 7.058038 5.254772 2.605009 18 H 4.050711 4.935316 5.899041 5.542763 4.032488 19 H 4.755996 1.764321 4.980808 2.976484 1.113507 11 12 13 14 15 11 C 0.000000 12 H 2.702669 0.000000 13 H 4.664408 2.483383 0.000000 14 H 1.108152 3.258044 5.221616 0.000000 15 O 1.432344 3.910278 5.670870 2.084529 0.000000 16 S 2.667046 5.127049 6.469752 2.891247 1.672333 17 O 3.188845 5.770824 7.259777 2.865522 2.565638 18 H 1.109717 2.440073 4.738519 1.802773 1.995783 19 H 3.495722 5.186949 5.817082 3.403847 3.450876 16 17 18 19 16 S 0.000000 17 O 1.468975 0.000000 18 H 3.549663 4.085933 0.000000 19 H 2.421012 2.550177 4.602224 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 3.027200 -0.890184 0.067604 2 6 0 1.759282 -1.468350 0.067937 3 6 0 0.604339 -0.668780 -0.047570 4 6 0 0.748412 0.726927 -0.141425 5 6 0 2.029686 1.301397 -0.140953 6 6 0 3.165444 0.499281 -0.044042 7 1 0 -0.725170 -2.249296 0.543755 8 1 0 3.912480 -1.518979 0.154200 9 1 0 1.661673 -2.549467 0.149941 10 6 0 -0.717506 -1.350251 -0.099078 11 6 0 -0.456989 1.618758 -0.212947 12 1 0 2.135233 2.383479 -0.215536 13 1 0 4.156403 0.949814 -0.052228 14 1 0 -0.876822 1.676864 -1.236844 15 8 0 -1.461827 1.147982 0.692746 16 16 0 -2.168999 -0.336304 0.386963 17 8 0 -2.958390 -0.253935 -0.849146 18 1 0 -0.262423 2.648617 0.151753 19 1 0 -0.894860 -1.725333 -1.132401 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3895441 0.6908044 0.5703568 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 341.3399113752 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\tutorial 3-opt+freqnaphthalene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004370 -0.000104 0.000736 Ang= 0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784054459917E-01 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 0.9977 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 -0.000320388 0.000332621 -0.000040689 2 6 0.000201720 0.000384196 0.000129085 3 6 -0.000288002 -0.000309391 -0.000500122 4 6 -0.000137932 -0.000805494 -0.000250466 5 6 0.000557218 0.000292661 -0.000038889 6 6 -0.000015350 -0.000525317 0.000051263 7 1 0.000580757 -0.000645886 -0.000638661 8 1 0.000063177 0.000075654 0.000109401 9 1 0.000030740 -0.000007132 -0.000006648 10 6 -0.000939596 0.000750634 0.000756315 11 6 0.000281021 0.000565647 0.000145275 12 1 -0.000116395 -0.000105937 -0.000017313 13 1 0.000169873 0.000041329 -0.000105394 14 1 0.000279853 -0.000110821 0.000281989 15 8 -0.000914100 0.001616975 0.000160234 16 16 0.001307465 -0.001137806 0.001246236 17 8 -0.000588771 0.000085595 -0.001539774 18 1 -0.000049953 -0.000399560 -0.000159521 19 1 -0.000101336 -0.000097967 0.000417678 ------------------------------------------------------------------- Cartesian Forces: Max 0.001616975 RMS 0.000550213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001586866 RMS 0.000299437 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 DE= -1.67D-04 DEPred=-1.54D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 4.0363D+00 4.1594D-01 Trust test= 1.08D+00 RLast= 1.39D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00399 0.00803 0.01184 0.01416 0.01947 Eigenvalues --- 0.02000 0.02123 0.02161 0.02194 0.02287 Eigenvalues --- 0.03626 0.04906 0.06358 0.06831 0.07343 Eigenvalues --- 0.08207 0.09953 0.11738 0.12047 0.13050 Eigenvalues --- 0.15285 0.16000 0.16010 0.16026 0.16146 Eigenvalues --- 0.19271 0.20877 0.22004 0.22418 0.23661 Eigenvalues --- 0.24344 0.30593 0.32889 0.33659 0.33682 Eigenvalues --- 0.33707 0.33744 0.35167 0.36618 0.37162 Eigenvalues --- 0.37615 0.40286 0.42546 0.43593 0.45573 Eigenvalues --- 0.48570 0.49553 0.53787 0.65392 1.10205 Eigenvalues --- 1.26040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-1.60369549D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10815 -0.10815 Iteration 1 RMS(Cart)= 0.00746512 RMS(Int)= 0.00003279 Iteration 2 RMS(Cart)= 0.00003910 RMS(Int)= 0.00001181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63337 0.00000 0.00014 0.00005 0.00019 2.63356 R2 2.64709 -0.00050 0.00002 -0.00130 -0.00126 2.64583 R3 2.05850 -0.00011 0.00005 -0.00032 -0.00027 2.05823 R4 2.66347 -0.00044 -0.00025 -0.00135 -0.00161 2.66186 R5 2.05717 0.00002 0.00009 0.00007 0.00016 2.05733 R6 2.65745 -0.00031 0.00029 -0.00101 -0.00075 2.65670 R7 2.81203 -0.00033 -0.00051 -0.00147 -0.00197 2.81006 R8 2.65349 -0.00034 -0.00035 -0.00108 -0.00143 2.65205 R9 2.83677 0.00057 -0.00077 0.00336 0.00258 2.83935 R10 2.63393 0.00010 0.00021 0.00030 0.00051 2.63445 R11 2.05937 -0.00004 0.00008 -0.00008 0.00000 2.05937 R12 2.05715 -0.00018 -0.00002 -0.00051 -0.00053 2.05662 R13 2.08862 0.00104 0.00022 0.00252 0.00275 2.09136 R14 3.46967 0.00017 0.00025 -0.00025 0.00001 3.46968 R15 2.10422 0.00037 0.00027 0.00090 0.00118 2.10540 R16 2.09410 0.00036 0.00041 0.00088 0.00128 2.09538 R17 2.70674 -0.00021 0.00021 -0.00020 0.00002 2.70675 R18 2.09706 -0.00026 -0.00067 -0.00114 -0.00182 2.09525 R19 3.16025 0.00117 0.00073 0.00188 0.00261 3.16286 R20 2.77596 -0.00159 -0.00033 -0.00118 -0.00151 2.77445 A1 2.09597 -0.00005 -0.00002 -0.00003 -0.00006 2.09591 A2 2.09432 0.00002 -0.00005 -0.00005 -0.00010 2.09422 A3 2.09290 0.00002 0.00007 0.00008 0.00016 2.09306 A4 2.10620 0.00000 0.00014 -0.00027 -0.00014 2.10606 A5 2.08707 0.00002 0.00005 0.00021 0.00027 2.08734 A6 2.08989 -0.00002 -0.00020 0.00005 -0.00014 2.08975 A7 2.07665 0.00011 -0.00015 0.00051 0.00035 2.07700 A8 2.06115 0.00009 0.00010 0.00181 0.00195 2.06310 A9 2.14506 -0.00021 0.00008 -0.00238 -0.00234 2.14273 A10 2.09383 -0.00006 0.00017 0.00002 0.00018 2.09402 A11 2.10662 0.00032 -0.00011 -0.00091 -0.00106 2.10556 A12 2.08250 -0.00026 -0.00005 0.00090 0.00090 2.08340 A13 2.10380 0.00001 0.00002 -0.00026 -0.00025 2.10354 A14 2.08815 0.00016 -0.00005 0.00113 0.00109 2.08924 A15 2.09123 -0.00016 0.00003 -0.00087 -0.00083 2.09040 A16 2.08973 -0.00001 -0.00009 0.00008 -0.00001 2.08972 A17 2.09550 0.00003 0.00009 0.00014 0.00023 2.09573 A18 2.09795 -0.00002 0.00000 -0.00022 -0.00022 2.09773 A19 1.93751 0.00015 0.00042 0.00093 0.00135 1.93885 A20 2.02659 0.00010 0.00061 -0.00071 -0.00012 2.02647 A21 1.90484 -0.00017 0.00044 0.00027 0.00072 1.90556 A22 1.86477 -0.00026 -0.00026 -0.00200 -0.00224 1.86253 A23 1.83862 0.00002 -0.00028 0.00012 -0.00016 1.83845 A24 1.88153 0.00016 -0.00106 0.00145 0.00039 1.88192 A25 1.95993 0.00003 -0.00085 0.00109 0.00024 1.96017 A26 1.91551 -0.00010 0.00037 -0.00339 -0.00308 1.91243 A27 1.97675 -0.00023 -0.00051 -0.00139 -0.00189 1.97487 A28 1.91313 0.00017 0.00000 0.00025 0.00027 1.91341 A29 1.89802 0.00022 0.00012 0.00282 0.00294 1.90096 A30 1.79283 -0.00009 0.00105 0.00060 0.00167 1.79450 A31 2.06321 -0.00056 -0.00027 -0.00613 -0.00642 2.05679 A32 1.77649 0.00010 0.00013 0.00099 0.00110 1.77759 A33 1.80599 0.00057 -0.00085 0.00242 0.00157 1.80756 A34 1.90851 -0.00030 0.00183 -0.00258 -0.00074 1.90777 D1 0.00347 -0.00003 0.00015 -0.00010 0.00004 0.00351 D2 3.13607 -0.00006 0.00004 -0.00034 -0.00031 3.13577 D3 -3.13808 0.00003 0.00012 0.00125 0.00137 -3.13671 D4 -0.00547 0.00000 0.00001 0.00101 0.00102 -0.00445 D5 0.01140 0.00001 -0.00114 -0.00096 -0.00209 0.00931 D6 -3.13310 -0.00002 -0.00115 -0.00224 -0.00339 -3.13649 D7 -3.13024 -0.00005 -0.00111 -0.00231 -0.00342 -3.13366 D8 0.00845 -0.00008 -0.00112 -0.00359 -0.00472 0.00373 D9 -0.01807 0.00002 0.00182 0.00207 0.00388 -0.01418 D10 3.09704 -0.00014 0.00282 -0.00032 0.00250 3.09954 D11 3.13252 0.00005 0.00193 0.00231 0.00423 3.13675 D12 -0.03555 -0.00012 0.00293 -0.00008 0.00284 -0.03271 D13 0.01791 0.00001 -0.00280 -0.00298 -0.00577 0.01213 D14 -3.10054 -0.00004 -0.00345 -0.00343 -0.00687 -3.10741 D15 -3.09586 0.00018 -0.00385 -0.00055 -0.00439 -3.10025 D16 0.06888 0.00013 -0.00451 -0.00099 -0.00549 0.06339 D17 0.61570 0.00007 0.00145 -0.00334 -0.00188 0.61382 D18 2.74979 -0.00009 0.00191 -0.00581 -0.00389 2.74590 D19 -1.40331 0.00006 0.00129 -0.00418 -0.00289 -1.40620 D20 -2.55348 -0.00010 0.00249 -0.00577 -0.00328 -2.55676 D21 -0.41939 -0.00026 0.00294 -0.00824 -0.00529 -0.42468 D22 1.71069 -0.00010 0.00233 -0.00661 -0.00428 1.70641 D23 -0.00330 -0.00003 0.00184 0.00197 0.00381 0.00051 D24 3.13989 -0.00001 0.00191 0.00183 0.00375 -3.13955 D25 3.11546 0.00003 0.00249 0.00239 0.00487 3.12033 D26 -0.02454 0.00005 0.00256 0.00225 0.00481 -0.01973 D27 -1.42090 0.00023 0.00342 0.01323 0.01666 -1.40424 D28 0.71171 0.00039 0.00311 0.01189 0.01500 0.72670 D29 2.70388 0.00008 0.00434 0.00968 0.01402 2.71789 D30 1.74369 0.00017 0.00277 0.01280 0.01558 1.75927 D31 -2.40688 0.00033 0.00245 0.01146 0.01391 -2.39297 D32 -0.41472 0.00003 0.00369 0.00925 0.01293 -0.40178 D33 -0.01149 0.00002 0.00015 0.00002 0.00016 -0.01132 D34 3.13302 0.00005 0.00016 0.00130 0.00146 3.13448 D35 3.12850 0.00000 0.00007 0.00016 0.00023 3.12874 D36 -0.01017 0.00003 0.00009 0.00145 0.00153 -0.00864 D37 0.03860 0.00017 -0.00016 0.00693 0.00677 0.04537 D38 2.01878 0.00007 0.00158 0.00530 0.00688 2.02566 D39 2.21058 0.00022 0.00061 0.00606 0.00667 2.21725 D40 -2.09242 0.00012 0.00235 0.00442 0.00677 -2.08564 D41 -2.10375 0.00019 -0.00034 0.00592 0.00560 -2.09816 D42 -0.12357 0.00009 0.00141 0.00429 0.00570 -0.11787 D43 -1.15000 0.00001 0.00022 -0.00945 -0.00920 -1.15920 D44 1.01023 0.00009 -0.00059 -0.01018 -0.01077 0.99947 D45 3.02581 0.00037 0.00007 -0.00655 -0.00646 3.01935 D46 0.73997 0.00000 -0.00155 0.00121 -0.00034 0.73964 D47 -1.16244 -0.00058 -0.00128 -0.00104 -0.00232 -1.16476 Item Value Threshold Converged? Maximum Force 0.001587 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.035983 0.001800 NO RMS Displacement 0.007469 0.001200 NO Predicted change in Energy=-2.233484D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.729842 -1.155593 -0.263041 2 6 0 -5.337975 -1.170633 -0.331281 3 6 0 -4.594838 0.004523 -0.105680 4 6 0 -5.278927 1.200634 0.173239 5 6 0 -6.680824 1.207992 0.237875 6 6 0 -7.405480 0.035692 0.027938 7 1 0 -2.772862 -0.819918 -0.893692 8 1 0 -7.293270 -2.071722 -0.434933 9 1 0 -4.820543 -2.102548 -0.552740 10 6 0 -3.110885 -0.085167 -0.138264 11 6 0 -4.525121 2.484394 0.376470 12 1 0 -7.206640 2.138073 0.452508 13 1 0 -8.492203 0.046232 0.085880 14 1 0 -4.103218 2.567513 1.398523 15 8 0 -3.470922 2.579806 -0.588515 16 16 0 -2.214279 1.479150 -0.484928 17 8 0 -1.456415 1.722363 0.748777 18 1 0 -5.134685 3.386041 0.164796 19 1 0 -2.746374 -0.477944 0.838539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393621 0.000000 3 C 2.434929 1.408595 0.000000 4 C 2.801304 2.425064 1.405865 0.000000 5 C 2.416579 2.790168 2.432634 1.403406 0.000000 6 C 1.400112 2.420503 2.813989 2.429080 1.394090 7 H 4.020956 2.649360 2.149479 3.391362 4.545881 8 H 1.089169 2.155431 3.420634 3.890471 3.403569 9 H 2.150831 1.088690 2.165769 3.412942 3.878839 10 C 3.776008 2.485039 1.487017 2.539828 3.815522 11 C 4.303403 3.810626 2.527269 1.502520 2.509077 12 H 3.404054 3.879919 3.418351 2.161680 1.089771 13 H 2.161491 3.406455 3.902293 3.415467 2.157285 14 H 4.849894 4.300067 3.012180 2.179901 3.136791 15 O 4.967867 4.197363 2.851035 2.398180 3.587237 16 S 5.232726 4.099078 2.825848 3.146875 4.532770 17 O 6.092244 4.960086 3.678419 3.900646 5.274471 18 H 4.832599 4.588104 3.435004 2.190178 2.672038 19 H 4.188162 2.926549 2.130995 3.110317 4.322392 6 7 8 9 10 6 C 0.000000 7 H 4.800273 0.000000 8 H 2.160563 4.712914 0.000000 9 H 3.404579 2.440161 2.475724 0.000000 10 C 4.299509 1.106703 4.639693 2.676667 0.000000 11 C 3.796589 3.949962 5.392515 4.689429 2.977861 12 H 2.154021 5.497304 4.303188 4.968587 4.697554 13 H 1.088317 5.866910 2.488858 4.301880 5.387586 14 H 4.381045 4.301021 5.921190 5.111893 3.222289 15 O 4.725810 3.484042 6.022512 4.873110 2.726616 16 S 5.412502 2.401004 6.197366 4.430099 1.836074 17 O 6.225419 3.300595 7.061524 5.257494 2.606008 18 H 4.049701 4.938491 5.899690 5.544200 4.029503 19 H 4.756907 1.765863 4.983585 2.979458 1.114130 11 12 13 14 15 11 C 0.000000 12 H 2.704860 0.000000 13 H 4.665492 2.482516 0.000000 14 H 1.108830 3.272704 5.229061 0.000000 15 O 1.432353 3.903133 5.664545 2.085250 0.000000 16 S 2.663177 5.122171 6.464627 2.880974 1.673716 17 O 3.183749 5.772840 7.262999 2.853421 2.565501 18 H 1.108756 2.435816 4.736399 1.804437 1.996397 19 H 3.486100 5.185223 5.818573 3.380741 3.451273 16 17 18 19 16 S 0.000000 17 O 1.468175 0.000000 18 H 3.547837 4.079035 0.000000 19 H 2.421757 2.552136 4.592204 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 3.027752 -0.888185 0.068173 2 6 0 1.760490 -1.468022 0.064447 3 6 0 0.605521 -0.669875 -0.050229 4 6 0 0.747852 0.725627 -0.143893 5 6 0 2.027406 1.302031 -0.137050 6 6 0 3.164241 0.501173 -0.038464 7 1 0 -0.725660 -2.251966 0.537313 8 1 0 3.913568 -1.516238 0.152832 9 1 0 1.663850 -2.549615 0.142309 10 6 0 -0.716055 -1.349474 -0.103161 11 6 0 -0.460580 1.614969 -0.223442 12 1 0 2.132487 2.384404 -0.207957 13 1 0 4.154140 0.953423 -0.040325 14 1 0 -0.884729 1.658226 -1.247029 15 8 0 -1.459401 1.150418 0.692082 16 16 0 -2.165854 -0.336516 0.389960 17 8 0 -2.962936 -0.254260 -0.840256 18 1 0 -0.265494 2.648038 0.128768 19 1 0 -0.895552 -1.720744 -1.138161 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3925781 0.6911006 0.5705900 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 341.3862056318 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\tutorial 3-opt+freqnaphthalene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000296 -0.000210 -0.000227 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784359493505E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9977 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 -0.000249009 -0.000055171 -0.000005802 2 6 0.000180034 -0.000162336 -0.000074484 3 6 -0.000108059 -0.000229137 -0.000351072 4 6 0.000145515 0.000314263 0.000177558 5 6 0.000100871 0.000368887 0.000043813 6 6 -0.000166744 -0.000177296 -0.000031116 7 1 0.000278118 -0.000286657 -0.000137201 8 1 0.000022980 -0.000005869 0.000023621 9 1 -0.000023743 -0.000012034 -0.000058451 10 6 0.000085685 0.000193532 0.000642809 11 6 -0.000148636 -0.000254963 0.000006477 12 1 -0.000066767 -0.000064331 0.000027207 13 1 0.000008703 0.000039303 -0.000019673 14 1 -0.000027537 -0.000048284 -0.000052335 15 8 -0.000591524 0.001213620 0.000526756 16 16 0.001241496 -0.000953992 0.000148175 17 8 -0.000375499 0.000108139 -0.000899491 18 1 -0.000114368 0.000018650 -0.000086628 19 1 -0.000191515 -0.000006324 0.000119834 ------------------------------------------------------------------- Cartesian Forces: Max 0.001241496 RMS 0.000351188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001155419 RMS 0.000197368 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -3.05D-05 DEPred=-2.23D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 4.82D-02 DXNew= 4.0363D+00 1.4462D-01 Trust test= 1.37D+00 RLast= 4.82D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00386 0.00792 0.01256 0.01406 0.01889 Eigenvalues --- 0.02001 0.02124 0.02151 0.02195 0.02287 Eigenvalues --- 0.02733 0.04572 0.06195 0.06866 0.07308 Eigenvalues --- 0.08278 0.09801 0.11494 0.12089 0.13812 Eigenvalues --- 0.14717 0.15979 0.16001 0.16025 0.16058 Eigenvalues --- 0.19776 0.20869 0.22003 0.22422 0.23735 Eigenvalues --- 0.24429 0.31895 0.32807 0.33666 0.33682 Eigenvalues --- 0.33717 0.33752 0.35144 0.36532 0.37005 Eigenvalues --- 0.37663 0.40285 0.43123 0.43485 0.45470 Eigenvalues --- 0.48501 0.49194 0.55132 0.67060 1.07577 Eigenvalues --- 1.23396 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-8.46876429D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50869 -0.45605 -0.05264 Iteration 1 RMS(Cart)= 0.00759419 RMS(Int)= 0.00003026 Iteration 2 RMS(Cart)= 0.00003591 RMS(Int)= 0.00001178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63356 0.00026 0.00016 0.00061 0.00078 2.63434 R2 2.64583 0.00009 -0.00063 0.00028 -0.00034 2.64549 R3 2.05823 -0.00001 -0.00011 -0.00006 -0.00017 2.05806 R4 2.66186 0.00020 -0.00094 0.00020 -0.00075 2.66111 R5 2.05733 0.00001 0.00012 0.00001 0.00014 2.05746 R6 2.65670 0.00038 -0.00024 0.00061 0.00036 2.65705 R7 2.81006 0.00032 -0.00125 -0.00023 -0.00148 2.80857 R8 2.65205 0.00009 -0.00090 0.00012 -0.00079 2.65127 R9 2.83935 -0.00014 0.00093 -0.00022 0.00071 2.84006 R10 2.63445 0.00026 0.00036 0.00069 0.00106 2.63551 R11 2.05937 -0.00002 0.00004 -0.00006 -0.00002 2.05935 R12 2.05662 -0.00001 -0.00028 -0.00007 -0.00035 2.05627 R13 2.09136 0.00037 0.00151 0.00146 0.00296 2.09433 R14 3.46968 0.00026 0.00013 0.00075 0.00088 3.47056 R15 2.10540 0.00004 0.00073 0.00028 0.00101 2.10641 R16 2.09538 -0.00006 0.00085 0.00007 0.00091 2.09630 R17 2.70675 0.00003 0.00011 0.00064 0.00076 2.70751 R18 2.09525 0.00009 -0.00125 0.00017 -0.00108 2.09416 R19 3.16286 0.00116 0.00169 0.00207 0.00376 3.16663 R20 2.77445 -0.00093 -0.00093 -0.00118 -0.00211 2.77233 A1 2.09591 0.00001 -0.00004 0.00005 0.00001 2.09592 A2 2.09422 -0.00003 -0.00008 -0.00024 -0.00032 2.09389 A3 2.09306 0.00001 0.00011 0.00020 0.00031 2.09337 A4 2.10606 -0.00003 0.00000 -0.00027 -0.00029 2.10576 A5 2.08734 -0.00002 0.00017 0.00000 0.00017 2.08751 A6 2.08975 0.00005 -0.00016 0.00028 0.00012 2.08987 A7 2.07700 -0.00001 0.00011 0.00025 0.00035 2.07736 A8 2.06310 0.00005 0.00104 0.00078 0.00185 2.06495 A9 2.14273 -0.00005 -0.00115 -0.00099 -0.00217 2.14055 A10 2.09402 -0.00001 0.00018 0.00003 0.00021 2.09422 A11 2.10556 0.00015 -0.00059 0.00021 -0.00042 2.10514 A12 2.08340 -0.00014 0.00043 -0.00029 0.00018 2.08358 A13 2.10354 -0.00001 -0.00012 -0.00023 -0.00036 2.10318 A14 2.08924 0.00009 0.00053 0.00086 0.00139 2.09063 A15 2.09040 -0.00009 -0.00041 -0.00063 -0.00103 2.08937 A16 2.08972 0.00005 -0.00005 0.00017 0.00012 2.08984 A17 2.09573 0.00001 0.00016 0.00025 0.00041 2.09614 A18 2.09773 -0.00006 -0.00011 -0.00042 -0.00054 2.09719 A19 1.93885 0.00004 0.00089 -0.00096 -0.00007 1.93878 A20 2.02647 0.00000 0.00024 -0.00012 0.00009 2.02656 A21 1.90556 -0.00009 0.00058 0.00089 0.00148 1.90705 A22 1.86253 -0.00014 -0.00127 -0.00125 -0.00250 1.86004 A23 1.83845 -0.00002 -0.00022 -0.00038 -0.00060 1.83786 A24 1.88192 0.00021 -0.00032 0.00183 0.00151 1.88343 A25 1.96017 -0.00005 -0.00029 -0.00075 -0.00104 1.95913 A26 1.91243 -0.00003 -0.00139 0.00075 -0.00068 1.91176 A27 1.97487 -0.00004 -0.00121 -0.00141 -0.00260 1.97227 A28 1.91341 0.00009 0.00014 0.00047 0.00062 1.91403 A29 1.90096 0.00007 0.00155 0.00091 0.00245 1.90341 A30 1.79450 -0.00003 0.00136 0.00017 0.00153 1.79603 A31 2.05679 0.00004 -0.00340 0.00086 -0.00256 2.05423 A32 1.77759 -0.00011 0.00062 0.00068 0.00126 1.77885 A33 1.80756 0.00032 0.00038 0.00133 0.00172 1.80928 A34 1.90777 -0.00030 0.00051 -0.00276 -0.00225 1.90552 D1 0.00351 -0.00001 0.00009 0.00068 0.00077 0.00428 D2 3.13577 0.00001 -0.00014 0.00145 0.00131 3.13708 D3 -3.13671 0.00000 0.00075 0.00054 0.00129 -3.13542 D4 -0.00445 0.00002 0.00052 0.00131 0.00183 -0.00262 D5 0.00931 0.00000 -0.00162 -0.00048 -0.00210 0.00722 D6 -3.13649 0.00000 -0.00229 -0.00143 -0.00372 -3.14021 D7 -3.13366 -0.00001 -0.00228 -0.00034 -0.00262 -3.13627 D8 0.00373 -0.00001 -0.00295 -0.00129 -0.00424 -0.00051 D9 -0.01418 0.00000 0.00286 -0.00043 0.00243 -0.01176 D10 3.09954 -0.00005 0.00264 0.00091 0.00355 3.10309 D11 3.13675 -0.00001 0.00309 -0.00120 0.00189 3.13864 D12 -0.03271 -0.00006 0.00287 0.00014 0.00301 -0.02969 D13 0.01213 0.00001 -0.00430 -0.00001 -0.00430 0.00783 D14 -3.10741 0.00000 -0.00518 0.00260 -0.00257 -3.10998 D15 -3.10025 0.00006 -0.00411 -0.00144 -0.00555 -3.10580 D16 0.06339 0.00005 -0.00499 0.00116 -0.00382 0.05957 D17 0.61382 -0.00004 -0.00025 -0.00571 -0.00595 0.60787 D18 2.74590 -0.00019 -0.00105 -0.00827 -0.00931 2.73659 D19 -1.40620 0.00001 -0.00084 -0.00523 -0.00607 -1.41226 D20 -2.55676 -0.00009 -0.00046 -0.00429 -0.00474 -2.56150 D21 -0.42468 -0.00024 -0.00126 -0.00686 -0.00810 -0.43277 D22 1.70641 -0.00004 -0.00104 -0.00381 -0.00485 1.70156 D23 0.00051 -0.00002 0.00283 0.00020 0.00303 0.00354 D24 -3.13955 -0.00002 0.00284 0.00051 0.00334 -3.13621 D25 3.12033 -0.00001 0.00369 -0.00236 0.00132 3.12165 D26 -0.01973 -0.00001 0.00369 -0.00206 0.00163 -0.01810 D27 -1.40424 0.00005 0.01014 0.00084 0.01099 -1.39325 D28 0.72670 0.00011 0.00914 0.00146 0.01060 0.73731 D29 2.71789 0.00003 0.00924 0.00132 0.01056 2.72845 D30 1.75927 0.00003 0.00927 0.00343 0.01271 1.77198 D31 -2.39297 0.00009 0.00827 0.00405 0.01232 -2.38065 D32 -0.40178 0.00002 0.00837 0.00390 0.01228 -0.38950 D33 -0.01132 0.00002 0.00015 0.00004 0.00020 -0.01113 D34 3.13448 0.00002 0.00082 0.00099 0.00182 3.13630 D35 3.12874 0.00002 0.00015 -0.00026 -0.00011 3.12862 D36 -0.00864 0.00002 0.00082 0.00069 0.00151 -0.00713 D37 0.04537 0.00032 0.00336 0.00911 0.01249 0.05785 D38 2.02566 0.00007 0.00427 0.00681 0.01108 2.03674 D39 2.21725 0.00027 0.00369 0.00676 0.01046 2.22771 D40 -2.08564 0.00001 0.00459 0.00446 0.00905 -2.07659 D41 -2.09816 0.00028 0.00268 0.00658 0.00928 -2.08888 D42 -0.11787 0.00002 0.00359 0.00428 0.00787 -0.10999 D43 -1.15920 0.00008 -0.00457 0.00338 -0.00116 -1.16036 D44 0.99947 0.00006 -0.00576 0.00325 -0.00251 0.99696 D45 3.01935 0.00016 -0.00325 0.00458 0.00134 3.02070 D46 0.73964 -0.00023 -0.00092 -0.00798 -0.00890 0.73073 D47 -1.16476 -0.00043 -0.00180 -0.00882 -0.01061 -1.17536 Item Value Threshold Converged? Maximum Force 0.001155 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.037947 0.001800 NO RMS Displacement 0.007594 0.001200 NO Predicted change in Energy=-1.781061D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.730814 -1.155542 -0.264127 2 6 0 -5.338357 -1.171836 -0.328382 3 6 0 -4.595441 0.002870 -0.102190 4 6 0 -5.279243 1.199495 0.176176 5 6 0 -6.680985 1.208914 0.234583 6 6 0 -7.406246 0.036723 0.022417 7 1 0 -2.772251 -0.823205 -0.886927 8 1 0 -7.294118 -2.071778 -0.435284 9 1 0 -4.820898 -2.104339 -0.547647 10 6 0 -3.112100 -0.084036 -0.134334 11 6 0 -4.524017 2.482250 0.383217 12 1 0 -7.207748 2.139274 0.445604 13 1 0 -8.493084 0.049407 0.073898 14 1 0 -4.095790 2.557533 1.403771 15 8 0 -3.475715 2.583174 -0.588207 16 16 0 -2.218393 1.479349 -0.494876 17 8 0 -1.448262 1.728395 0.728696 18 1 0 -5.136789 3.383092 0.180575 19 1 0 -2.745052 -0.470853 0.844506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394035 0.000000 3 C 2.434740 1.408198 0.000000 4 C 2.801272 2.425136 1.406053 0.000000 5 C 2.416991 2.790619 2.432581 1.402990 0.000000 6 C 1.399932 2.420711 2.813769 2.428955 1.394651 7 H 4.021014 2.649229 2.149938 3.392125 4.545932 8 H 1.089079 2.155534 3.420230 3.890351 3.404055 9 H 2.151367 1.088762 2.165547 3.413110 3.879362 10 C 3.776250 2.485394 1.486232 2.537790 3.813759 11 C 4.303782 3.810756 2.527458 1.502894 2.509181 12 H 3.403968 3.880351 3.418837 2.162153 1.089761 13 H 2.161424 3.406695 3.901896 3.414958 2.157309 14 H 4.848934 4.295640 3.007303 2.179866 3.141498 15 O 4.967766 4.199648 2.854464 2.398242 3.583201 16 S 5.230473 4.097643 2.825695 3.146019 4.529898 17 O 6.099849 4.966044 3.684094 3.906588 5.281610 18 H 4.830929 4.587705 3.434955 2.188243 2.667303 19 H 4.193348 2.931258 2.131804 3.107869 4.322637 6 7 8 9 10 6 C 0.000000 7 H 4.800030 0.000000 8 H 2.160518 4.712769 0.000000 9 H 3.404870 2.439953 2.475984 0.000000 10 C 4.298702 1.108271 4.640147 2.678142 0.000000 11 C 3.797107 3.950694 5.392826 4.689504 2.974423 12 H 2.153883 5.497777 4.303066 4.969089 4.696144 13 H 1.088131 5.866223 2.489219 4.302312 5.386665 14 H 4.384261 4.292836 5.919624 5.105572 3.211121 15 O 4.722960 3.491062 6.022638 4.876879 2.729876 16 S 5.409490 2.400462 6.194920 4.429294 1.836539 17 O 6.233631 3.297552 7.068960 5.262469 2.607314 18 H 4.046435 4.942018 5.898216 5.544547 4.027346 19 H 4.760272 1.767131 4.989471 2.985884 1.114666 11 12 13 14 15 11 C 0.000000 12 H 2.706277 0.000000 13 H 4.665608 2.481492 0.000000 14 H 1.109313 3.282881 5.234067 0.000000 15 O 1.432755 3.897933 5.659713 2.086414 0.000000 16 S 2.663223 5.119928 6.460649 2.879576 1.675708 17 O 3.185580 5.781059 7.271677 2.855276 2.564263 18 H 1.108184 2.430266 4.731760 1.805945 1.997514 19 H 3.478264 5.185320 5.822747 3.362796 3.451611 16 17 18 19 16 S 0.000000 17 O 1.467056 0.000000 18 H 3.549297 4.079669 0.000000 19 H 2.423758 2.555733 4.584115 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 3.028307 -0.887964 0.070611 2 6 0 1.761079 -1.468800 0.060915 3 6 0 0.606553 -0.671023 -0.055888 4 6 0 0.748367 0.724786 -0.148572 5 6 0 2.026883 1.302323 -0.133456 6 6 0 3.164198 0.501637 -0.031145 7 1 0 -0.725705 -2.254889 0.526085 8 1 0 3.914012 -1.515965 0.155668 9 1 0 1.664675 -2.550665 0.136250 10 6 0 -0.715429 -1.347954 -0.110804 11 6 0 -0.460971 1.613017 -0.233651 12 1 0 2.132691 2.384866 -0.200409 13 1 0 4.153302 0.955137 -0.024898 14 1 0 -0.886323 1.646522 -1.257629 15 8 0 -1.457812 1.154713 0.687789 16 16 0 -2.162966 -0.336789 0.394225 17 8 0 -2.971898 -0.255449 -0.826950 18 1 0 -0.263272 2.647828 0.110081 19 1 0 -0.898174 -1.714450 -1.147513 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3946763 0.6909091 0.5702746 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 341.3620114623 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\tutorial 3-opt+freqnaphthalene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000306 -0.000238 -0.000002 Ang= 0.04 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) = -0.784610315239E-01 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 0.9977 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 -0.000042671 -0.000012158 0.000075276 2 6 -0.000018968 -0.000255378 -0.000117255 3 6 -0.000276462 0.000022269 -0.000278220 4 6 0.000198921 0.000481755 0.000108792 5 6 -0.000239790 -0.000020295 0.000042373 6 6 0.000074749 0.000033831 -0.000109305 7 1 0.000049676 0.000102339 0.000391529 8 1 -0.000007317 -0.000018483 -0.000034819 9 1 -0.000074655 0.000019324 -0.000047983 10 6 0.000915141 -0.000350208 0.000338149 11 6 -0.000022214 -0.000678403 -0.000049234 12 1 0.000017988 -0.000036317 0.000061974 13 1 -0.000069676 -0.000002531 0.000060376 14 1 -0.000125715 0.000088584 -0.000352943 15 8 -0.000527375 0.000613082 0.000892990 16 16 0.000393395 -0.000640302 -0.000600600 17 8 0.000057914 0.000082292 -0.000150092 18 1 0.000007092 0.000376776 -0.000055177 19 1 -0.000310035 0.000193821 -0.000175831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000915141 RMS 0.000301991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000700920 RMS 0.000162120 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -2.51D-05 DEPred=-1.78D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 4.66D-02 DXNew= 4.0363D+00 1.3993D-01 Trust test= 1.41D+00 RLast= 4.66D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00318 0.00814 0.01172 0.01338 0.01517 Eigenvalues --- 0.01998 0.02039 0.02126 0.02181 0.02205 Eigenvalues --- 0.02288 0.04549 0.06185 0.06855 0.07318 Eigenvalues --- 0.08262 0.09751 0.11779 0.12080 0.13869 Eigenvalues --- 0.15105 0.16001 0.16009 0.16040 0.16066 Eigenvalues --- 0.19824 0.20877 0.22005 0.22424 0.24073 Eigenvalues --- 0.24568 0.31753 0.33616 0.33679 0.33683 Eigenvalues --- 0.33748 0.34068 0.35208 0.36691 0.37611 Eigenvalues --- 0.40042 0.42057 0.43472 0.45706 0.46883 Eigenvalues --- 0.48580 0.49105 0.54861 0.66449 1.06295 Eigenvalues --- 1.25957 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-6.52711622D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.01838 -1.01440 -0.09151 0.08754 Iteration 1 RMS(Cart)= 0.01119432 RMS(Int)= 0.00007127 Iteration 2 RMS(Cart)= 0.00008729 RMS(Int)= 0.00001794 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63434 0.00006 0.00069 0.00005 0.00074 2.63508 R2 2.64549 0.00004 -0.00037 -0.00039 -0.00076 2.64473 R3 2.05806 0.00002 -0.00021 0.00002 -0.00020 2.05787 R4 2.66111 0.00029 -0.00057 -0.00037 -0.00094 2.66017 R5 2.05746 -0.00004 0.00007 -0.00017 -0.00011 2.05736 R6 2.65705 0.00034 0.00013 0.00026 0.00038 2.65744 R7 2.80857 0.00062 -0.00111 0.00073 -0.00039 2.80819 R8 2.65127 0.00021 -0.00052 -0.00050 -0.00102 2.65025 R9 2.84006 -0.00023 0.00136 -0.00158 -0.00021 2.83985 R10 2.63551 0.00000 0.00091 0.00002 0.00093 2.63644 R11 2.05935 -0.00003 -0.00008 -0.00013 -0.00021 2.05914 R12 2.05627 0.00007 -0.00034 0.00007 -0.00027 2.05600 R13 2.09433 -0.00032 0.00285 -0.00035 0.00249 2.09682 R14 3.47056 0.00004 0.00069 0.00027 0.00095 3.47151 R15 2.10641 -0.00032 0.00082 -0.00051 0.00030 2.10672 R16 2.09630 -0.00037 0.00061 -0.00068 -0.00007 2.09623 R17 2.70751 -0.00031 0.00060 -0.00023 0.00039 2.70791 R18 2.09416 0.00031 -0.00057 0.00021 -0.00036 2.09381 R19 3.16663 0.00070 0.00325 0.00229 0.00555 3.17218 R20 2.77233 -0.00008 -0.00189 -0.00060 -0.00249 2.76984 A1 2.09592 0.00005 0.00002 0.00008 0.00011 2.09603 A2 2.09389 -0.00003 -0.00028 -0.00015 -0.00044 2.09346 A3 2.09337 -0.00002 0.00026 0.00007 0.00032 2.09369 A4 2.10576 -0.00001 -0.00041 -0.00011 -0.00052 2.10524 A5 2.08751 -0.00006 0.00013 -0.00017 -0.00003 2.08748 A6 2.08987 0.00007 0.00028 0.00027 0.00055 2.09043 A7 2.07736 -0.00007 0.00048 -0.00003 0.00047 2.07783 A8 2.06495 0.00002 0.00181 0.00074 0.00259 2.06753 A9 2.14055 0.00005 -0.00229 -0.00075 -0.00308 2.13747 A10 2.09422 -0.00005 0.00007 0.00009 0.00017 2.09439 A11 2.10514 0.00000 -0.00035 -0.00099 -0.00137 2.10378 A12 2.08358 0.00006 0.00022 0.00093 0.00118 2.08476 A13 2.10318 0.00002 -0.00038 -0.00010 -0.00048 2.10270 A14 2.09063 -0.00001 0.00147 0.00002 0.00148 2.09212 A15 2.08937 -0.00001 -0.00108 0.00008 -0.00100 2.08837 A16 2.08984 0.00006 0.00019 0.00006 0.00026 2.09009 A17 2.09614 -0.00002 0.00035 0.00008 0.00042 2.09656 A18 2.09719 -0.00004 -0.00055 -0.00013 -0.00068 2.09651 A19 1.93878 0.00003 -0.00040 0.00042 0.00003 1.93881 A20 2.02656 -0.00013 -0.00041 -0.00114 -0.00163 2.02493 A21 1.90705 -0.00002 0.00115 0.00037 0.00155 1.90860 A22 1.86004 -0.00001 -0.00234 0.00053 -0.00178 1.85826 A23 1.83786 -0.00003 -0.00039 -0.00059 -0.00098 1.83688 A24 1.88343 0.00017 0.00240 0.00044 0.00286 1.88628 A25 1.95913 0.00005 -0.00038 0.00106 0.00068 1.95982 A26 1.91176 0.00000 -0.00100 -0.00081 -0.00182 1.90994 A27 1.97227 0.00022 -0.00224 0.00094 -0.00129 1.97097 A28 1.91403 -0.00006 0.00063 -0.00046 0.00018 1.91421 A29 1.90341 -0.00011 0.00241 -0.00057 0.00184 1.90525 A30 1.79603 -0.00012 0.00072 -0.00032 0.00039 1.79643 A31 2.05423 0.00032 -0.00241 -0.00047 -0.00293 2.05131 A32 1.77885 -0.00012 0.00119 -0.00016 0.00093 1.77978 A33 1.80928 0.00011 0.00245 0.00048 0.00295 1.81223 A34 1.90552 -0.00021 -0.00378 -0.00100 -0.00477 1.90075 D1 0.00428 0.00000 0.00066 -0.00005 0.00062 0.00489 D2 3.13708 0.00001 0.00130 -0.00064 0.00066 3.13774 D3 -3.13542 -0.00001 0.00123 0.00056 0.00179 -3.13363 D4 -0.00262 0.00001 0.00186 -0.00003 0.00183 -0.00079 D5 0.00722 0.00000 -0.00122 0.00010 -0.00112 0.00610 D6 -3.14021 0.00004 -0.00287 0.00125 -0.00162 3.14136 D7 -3.13627 0.00001 -0.00178 -0.00051 -0.00229 -3.13856 D8 -0.00051 0.00004 -0.00343 0.00064 -0.00279 -0.00330 D9 -0.01176 -0.00002 0.00101 -0.00041 0.00060 -0.01115 D10 3.10309 -0.00003 0.00134 -0.00181 -0.00046 3.10263 D11 3.13864 -0.00003 0.00038 0.00018 0.00056 3.13921 D12 -0.02969 -0.00005 0.00071 -0.00121 -0.00050 -0.03019 D13 0.00783 0.00003 -0.00214 0.00082 -0.00132 0.00651 D14 -3.10998 0.00000 0.00015 -0.00069 -0.00053 -3.11051 D15 -3.10580 0.00005 -0.00255 0.00225 -0.00030 -3.10611 D16 0.05957 0.00002 -0.00026 0.00075 0.00049 0.06006 D17 0.60787 -0.00007 -0.00724 -0.00735 -0.01458 0.59329 D18 2.73659 -0.00016 -0.01104 -0.00716 -0.01818 2.71841 D19 -1.41226 -0.00004 -0.00723 -0.00709 -0.01433 -1.42659 D20 -2.56150 -0.00009 -0.00685 -0.00879 -0.01562 -2.57712 D21 -0.43277 -0.00018 -0.01065 -0.00860 -0.01923 -0.45200 D22 1.70156 -0.00006 -0.00684 -0.00853 -0.01537 1.68619 D23 0.00354 -0.00003 0.00162 -0.00078 0.00084 0.00438 D24 -3.13621 -0.00006 0.00187 -0.00172 0.00015 -3.13606 D25 3.12165 0.00000 -0.00065 0.00068 0.00002 3.12167 D26 -0.01810 -0.00002 -0.00040 -0.00027 -0.00067 -0.01877 D27 -1.39325 0.00002 0.00849 0.00579 0.01428 -1.37896 D28 0.73731 -0.00002 0.00834 0.00536 0.01368 0.75099 D29 2.72845 -0.00005 0.00729 0.00500 0.01229 2.74074 D30 1.77198 -0.00001 0.01077 0.00431 0.01508 1.78706 D31 -2.38065 -0.00005 0.01062 0.00387 0.01448 -2.36617 D32 -0.38950 -0.00008 0.00957 0.00351 0.01309 -0.37642 D33 -0.01113 0.00001 0.00008 0.00031 0.00039 -0.01073 D34 3.13630 -0.00002 0.00173 -0.00084 0.00089 3.13719 D35 3.12862 0.00004 -0.00017 0.00126 0.00108 3.12971 D36 -0.00713 0.00000 0.00147 0.00011 0.00158 -0.00555 D37 0.05785 0.00035 0.01287 0.00952 0.02241 0.08027 D38 2.03674 0.00012 0.01003 0.00854 0.01857 2.05531 D39 2.22771 0.00029 0.01019 0.00971 0.01991 2.24762 D40 -2.07659 0.00006 0.00734 0.00873 0.01607 -2.06053 D41 -2.08888 0.00033 0.00975 0.00948 0.01924 -2.06963 D42 -0.10999 0.00010 0.00690 0.00850 0.01540 -0.09459 D43 -1.16036 0.00007 -0.00140 -0.00217 -0.00355 -1.16391 D44 0.99696 0.00009 -0.00212 -0.00168 -0.00379 0.99317 D45 3.02070 -0.00012 0.00128 -0.00270 -0.00140 3.01929 D46 0.73073 -0.00025 -0.00782 -0.00510 -0.01293 0.71780 D47 -1.17536 -0.00024 -0.00978 -0.00522 -0.01498 -1.19034 Item Value Threshold Converged? Maximum Force 0.000701 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.057412 0.001800 NO RMS Displacement 0.011202 0.001200 NO Predicted change in Energy=-1.886830D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.732274 -1.154765 -0.269076 2 6 0 -5.339256 -1.172526 -0.329115 3 6 0 -4.596619 0.001017 -0.099089 4 6 0 -5.280078 1.198020 0.179517 5 6 0 -6.681471 1.209265 0.232803 6 6 0 -7.407229 0.037617 0.016141 7 1 0 -2.768915 -0.832452 -0.867668 8 1 0 -7.295539 -2.070653 -0.441554 9 1 0 -4.822222 -2.105277 -0.548048 10 6 0 -3.113204 -0.083087 -0.125301 11 6 0 -4.522396 2.478477 0.390944 12 1 0 -7.209073 2.139039 0.443744 13 1 0 -8.494115 0.052090 0.062894 14 1 0 -4.084258 2.545087 1.407846 15 8 0 -3.483315 2.585085 -0.590038 16 16 0 -2.224209 1.477787 -0.510118 17 8 0 -1.437222 1.739945 0.698315 18 1 0 -5.137073 3.380338 0.199963 19 1 0 -2.746835 -0.456118 0.859310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394424 0.000000 3 C 2.434286 1.407702 0.000000 4 C 2.801019 2.425222 1.406256 0.000000 5 C 2.417251 2.791097 2.432411 1.402450 0.000000 6 C 1.399531 2.420777 2.813210 2.428580 1.395144 7 H 4.021244 2.648083 2.150787 3.394901 4.548377 8 H 1.088976 2.155532 3.419542 3.889992 3.404365 9 H 2.151650 1.088706 2.165395 3.413321 3.879784 10 C 3.777145 2.486710 1.486028 2.535645 3.811947 11 C 4.303445 3.809931 2.526549 1.502782 2.509485 12 H 3.403615 3.880720 3.419170 2.162487 1.089651 13 H 2.161201 3.406831 3.901196 3.414204 2.157221 14 H 4.849016 4.291002 3.000943 2.180221 3.148120 15 O 4.964395 4.199076 2.856200 2.396773 3.577449 16 S 5.226000 4.093952 2.824557 3.145187 4.526723 17 O 6.111691 4.976341 3.693442 3.915403 5.291547 18 H 4.830302 4.587959 3.435306 2.187093 2.664545 19 H 4.200605 2.940449 2.132885 3.100905 4.318260 6 7 8 9 10 6 C 0.000000 7 H 4.801260 0.000000 8 H 2.160269 4.712222 0.000000 9 H 3.404786 2.436864 2.475851 0.000000 10 C 4.298049 1.109591 4.641374 2.681176 0.000000 11 C 3.797439 3.952348 5.392399 4.688540 2.968828 12 H 2.153622 5.501323 4.302643 4.969399 4.694443 13 H 1.087988 5.867391 2.489396 4.302358 5.385898 14 H 4.389349 4.279704 5.919262 5.098627 3.193867 15 O 4.717430 3.502428 6.019218 4.877902 2.733515 16 S 5.405066 2.400365 6.189872 4.425998 1.837042 17 O 6.245340 3.292862 7.080949 5.272322 2.609733 18 H 4.044896 4.949303 5.897781 5.545324 4.024568 19 H 4.761720 1.767645 4.998967 3.001268 1.114826 11 12 13 14 15 11 C 0.000000 12 H 2.708549 0.000000 13 H 4.665783 2.480269 0.000000 14 H 1.109275 3.295274 5.241256 0.000000 15 O 1.432962 3.892162 5.652477 2.086690 0.000000 16 S 2.663636 5.118200 6.455438 2.877064 1.678644 17 O 3.187194 5.791230 7.283705 2.856307 2.561370 18 H 1.107995 2.427639 4.729244 1.806943 1.997860 19 H 3.461767 5.178716 5.824413 3.331189 3.448467 16 17 18 19 16 S 0.000000 17 O 1.465738 0.000000 18 H 3.550872 4.077762 0.000000 19 H 2.426615 2.561972 4.567972 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 3.028469 -0.887675 0.075999 2 6 0 1.761345 -1.469492 0.058611 3 6 0 0.607769 -0.672001 -0.063449 4 6 0 0.749292 0.724164 -0.154287 5 6 0 2.026717 1.302514 -0.130568 6 6 0 3.164071 0.501791 -0.022419 7 1 0 -0.726809 -2.262936 0.496651 8 1 0 3.913833 -1.515656 0.163405 9 1 0 1.665287 -2.551462 0.132045 10 6 0 -0.715297 -1.345560 -0.127433 11 6 0 -0.461205 1.610020 -0.245456 12 1 0 2.133653 2.384935 -0.195886 13 1 0 4.152482 0.956292 -0.008685 14 1 0 -0.890041 1.632496 -1.268238 15 8 0 -1.453754 1.158092 0.684053 16 16 0 -2.158513 -0.338716 0.399935 17 8 0 -2.985669 -0.252747 -0.807048 18 1 0 -0.262895 2.647658 0.088661 19 1 0 -0.900891 -1.697196 -1.168943 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3987827 0.6906425 0.5699676 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 341.3496345746 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\tutorial 3-opt+freqnaphthalene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000119 -0.000378 0.000072 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784925571431E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9977 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 0.000149900 -0.000122600 0.000109257 2 6 -0.000122852 -0.000310522 -0.000151428 3 6 -0.000058650 0.000133749 -0.000149430 4 6 0.000156632 0.000466865 0.000214449 5 6 -0.000569554 -0.000315637 0.000037666 6 6 0.000131655 0.000288562 -0.000098984 7 1 -0.000123329 0.000470883 0.000834533 8 1 -0.000049703 -0.000048935 -0.000109180 9 1 -0.000064874 0.000012383 -0.000041430 10 6 0.001270217 -0.000764089 -0.000089826 11 6 0.000112022 -0.000622802 -0.000308848 12 1 0.000081477 0.000057192 0.000047610 13 1 -0.000150140 -0.000037714 0.000097270 14 1 -0.000225240 0.000173702 -0.000380142 15 8 -0.000090150 -0.000154357 0.001013991 16 16 -0.000764690 -0.000106113 -0.001434293 17 8 0.000632501 -0.000055235 0.000719895 18 1 0.000072529 0.000546527 0.000043352 19 1 -0.000387752 0.000388142 -0.000354460 ------------------------------------------------------------------- Cartesian Forces: Max 0.001434293 RMS 0.000426069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000923245 RMS 0.000222037 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 DE= -3.15D-05 DEPred=-1.89D-05 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 7.38D-02 DXNew= 4.0363D+00 2.2153D-01 Trust test= 1.67D+00 RLast= 7.38D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00235 0.00665 0.00893 0.01313 0.01432 Eigenvalues --- 0.01981 0.02004 0.02128 0.02171 0.02206 Eigenvalues --- 0.02288 0.04765 0.06316 0.06860 0.07340 Eigenvalues --- 0.08300 0.09898 0.11775 0.12131 0.13313 Eigenvalues --- 0.15754 0.16001 0.16017 0.16036 0.16629 Eigenvalues --- 0.19743 0.20871 0.22007 0.22426 0.24254 Eigenvalues --- 0.24622 0.31842 0.33630 0.33668 0.33683 Eigenvalues --- 0.33761 0.34031 0.35191 0.36684 0.37647 Eigenvalues --- 0.40181 0.42093 0.43471 0.45990 0.48026 Eigenvalues --- 0.48941 0.53178 0.59977 0.64165 1.07693 Eigenvalues --- 1.36405 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-8.59399468D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.23455 -1.10077 -0.48003 0.31428 0.03197 Iteration 1 RMS(Cart)= 0.01793644 RMS(Int)= 0.00019692 Iteration 2 RMS(Cart)= 0.00023808 RMS(Int)= 0.00005465 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63508 0.00001 0.00091 0.00005 0.00096 2.63604 R2 2.64473 0.00021 -0.00055 -0.00028 -0.00081 2.64392 R3 2.05787 0.00008 -0.00018 0.00008 -0.00010 2.05776 R4 2.66017 0.00037 -0.00062 -0.00038 -0.00101 2.65916 R5 2.05736 -0.00003 -0.00019 0.00003 -0.00016 2.05719 R6 2.65744 0.00038 0.00069 -0.00004 0.00063 2.65807 R7 2.80819 0.00055 0.00016 -0.00035 -0.00023 2.80795 R8 2.65025 0.00040 -0.00076 -0.00015 -0.00092 2.64933 R9 2.83985 -0.00008 -0.00083 0.00089 0.00010 2.83995 R10 2.63644 -0.00010 0.00105 0.00000 0.00107 2.63751 R11 2.05914 0.00002 -0.00028 0.00007 -0.00021 2.05893 R12 2.05600 0.00015 -0.00019 0.00009 -0.00010 2.05590 R13 2.09682 -0.00091 0.00246 -0.00065 0.00181 2.09863 R14 3.47151 -0.00019 0.00121 -0.00027 0.00090 3.47240 R15 2.10672 -0.00057 0.00002 -0.00058 -0.00056 2.10616 R16 2.09623 -0.00043 -0.00053 -0.00016 -0.00070 2.09553 R17 2.70791 -0.00039 0.00052 -0.00062 -0.00006 2.70785 R18 2.09381 0.00040 0.00024 0.00004 0.00029 2.09410 R19 3.17218 0.00003 0.00623 0.00154 0.00778 3.17996 R20 2.76984 0.00092 -0.00274 -0.00041 -0.00315 2.76669 A1 2.09603 0.00007 0.00016 0.00000 0.00017 2.09619 A2 2.09346 -0.00003 -0.00053 0.00000 -0.00054 2.09292 A3 2.09369 -0.00004 0.00037 0.00001 0.00037 2.09406 A4 2.10524 0.00001 -0.00067 -0.00003 -0.00073 2.10452 A5 2.08748 -0.00006 -0.00013 -0.00005 -0.00017 2.08731 A6 2.09043 0.00005 0.00080 0.00008 0.00090 2.09132 A7 2.07783 -0.00009 0.00055 0.00012 0.00072 2.07855 A8 2.06753 -0.00005 0.00273 0.00063 0.00349 2.07102 A9 2.13747 0.00014 -0.00331 -0.00074 -0.00422 2.13325 A10 2.09439 -0.00006 0.00013 -0.00013 0.00001 2.09440 A11 2.10378 -0.00020 -0.00135 -0.00068 -0.00212 2.10166 A12 2.08476 0.00026 0.00118 0.00077 0.00203 2.08679 A13 2.10270 0.00003 -0.00056 0.00005 -0.00053 2.10217 A14 2.09212 -0.00012 0.00166 -0.00028 0.00138 2.09350 A15 2.08837 0.00009 -0.00110 0.00023 -0.00085 2.08751 A16 2.09009 0.00005 0.00036 -0.00002 0.00035 2.09045 A17 2.09656 -0.00004 0.00047 -0.00005 0.00042 2.09698 A18 2.09651 0.00000 -0.00083 0.00006 -0.00077 2.09574 A19 1.93881 0.00000 -0.00057 0.00119 0.00068 1.93949 A20 2.02493 -0.00012 -0.00214 -0.00077 -0.00319 2.02174 A21 1.90860 0.00002 0.00174 0.00002 0.00184 1.91044 A22 1.85826 0.00005 -0.00168 0.00010 -0.00148 1.85678 A23 1.83688 -0.00001 -0.00115 -0.00027 -0.00144 1.83543 A24 1.88628 0.00007 0.00391 -0.00026 0.00372 1.89000 A25 1.95982 0.00003 0.00087 0.00073 0.00159 1.96140 A26 1.90994 0.00002 -0.00138 0.00002 -0.00139 1.90855 A27 1.97097 0.00038 -0.00114 0.00044 -0.00068 1.97030 A28 1.91421 -0.00012 0.00020 -0.00015 0.00005 1.91426 A29 1.90525 -0.00023 0.00155 -0.00089 0.00065 1.90591 A30 1.79643 -0.00010 -0.00020 -0.00024 -0.00041 1.79601 A31 2.05131 0.00055 -0.00165 0.00092 -0.00087 2.05044 A32 1.77978 -0.00010 0.00090 0.00070 0.00131 1.78109 A33 1.81223 -0.00026 0.00358 -0.00036 0.00327 1.81550 A34 1.90075 0.00002 -0.00647 0.00019 -0.00623 1.89452 D1 0.00489 0.00001 0.00081 -0.00008 0.00073 0.00562 D2 3.13774 0.00004 0.00108 0.00018 0.00127 3.13900 D3 -3.13363 -0.00004 0.00187 -0.00084 0.00103 -3.13260 D4 -0.00079 0.00000 0.00215 -0.00058 0.00157 0.00078 D5 0.00610 0.00000 -0.00060 0.00027 -0.00033 0.00577 D6 3.14136 0.00004 -0.00098 -0.00049 -0.00147 3.13989 D7 -3.13856 0.00005 -0.00167 0.00103 -0.00064 -3.13920 D8 -0.00330 0.00008 -0.00205 0.00027 -0.00178 -0.00508 D9 -0.01115 -0.00002 -0.00081 -0.00005 -0.00086 -0.01202 D10 3.10263 0.00004 -0.00179 0.00056 -0.00122 3.10141 D11 3.13921 -0.00005 -0.00109 -0.00031 -0.00140 3.13781 D12 -0.03019 0.00000 -0.00207 0.00030 -0.00176 -0.03195 D13 0.00651 0.00002 0.00062 -0.00001 0.00061 0.00712 D14 -3.11051 0.00001 0.00240 0.00159 0.00399 -3.10653 D15 -3.10611 -0.00003 0.00154 -0.00067 0.00085 -3.10526 D16 0.06006 -0.00004 0.00332 0.00093 0.00423 0.06428 D17 0.59329 -0.00011 -0.01857 -0.00986 -0.02840 0.56489 D18 2.71841 -0.00013 -0.02291 -0.00934 -0.03224 2.68617 D19 -1.42659 -0.00011 -0.01788 -0.01023 -0.02814 -1.45473 D20 -2.57712 -0.00006 -0.01952 -0.00922 -0.02868 -2.60580 D21 -0.45200 -0.00008 -0.02386 -0.00870 -0.03252 -0.48452 D22 1.68619 -0.00006 -0.01883 -0.00958 -0.02842 1.65776 D23 0.00438 -0.00001 -0.00043 0.00020 -0.00022 0.00416 D24 -3.13606 -0.00003 -0.00123 0.00114 -0.00009 -3.13615 D25 3.12167 -0.00001 -0.00222 -0.00140 -0.00363 3.11804 D26 -0.01877 -0.00003 -0.00303 -0.00046 -0.00350 -0.02227 D27 -1.37896 -0.00007 0.01232 0.00284 0.01516 -1.36380 D28 0.75099 -0.00019 0.01220 0.00316 0.01532 0.76631 D29 2.74074 -0.00008 0.01045 0.00313 0.01357 2.75431 D30 1.78706 -0.00007 0.01411 0.00444 0.01855 1.80562 D31 -2.36617 -0.00019 0.01398 0.00476 0.01871 -2.34746 D32 -0.37642 -0.00008 0.01223 0.00473 0.01696 -0.35946 D33 -0.01073 0.00000 0.00041 -0.00033 0.00008 -0.01066 D34 3.13719 -0.00004 0.00079 0.00043 0.00121 3.13840 D35 3.12971 0.00002 0.00122 -0.00126 -0.00005 3.12966 D36 -0.00555 -0.00001 0.00160 -0.00051 0.00109 -0.00447 D37 0.08027 0.00033 0.02704 0.01137 0.03842 0.11869 D38 2.05531 0.00022 0.02156 0.01170 0.03324 2.08855 D39 2.24762 0.00029 0.02349 0.01247 0.03597 2.28358 D40 -2.06053 0.00019 0.01800 0.01281 0.03078 -2.02974 D41 -2.06963 0.00033 0.02316 0.01209 0.03530 -2.03434 D42 -0.09459 0.00023 0.01768 0.01243 0.03012 -0.06448 D43 -1.16391 0.00013 -0.00142 0.00229 0.00092 -1.16299 D44 0.99317 0.00010 -0.00111 0.00312 0.00202 0.99519 D45 3.01929 -0.00027 0.00066 0.00191 0.00258 3.02188 D46 0.71780 -0.00027 -0.01658 -0.00862 -0.02524 0.69256 D47 -1.19034 0.00005 -0.01873 -0.00860 -0.02730 -1.21764 Item Value Threshold Converged? Maximum Force 0.000923 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.096550 0.001800 NO RMS Displacement 0.017956 0.001200 NO Predicted change in Energy=-2.453763D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.734203 -1.153585 -0.278436 2 6 0 -5.340437 -1.173063 -0.331985 3 6 0 -4.598406 -0.001548 -0.093118 4 6 0 -5.281695 1.195673 0.186667 5 6 0 -6.682830 1.208744 0.233063 6 6 0 -7.408858 0.038176 0.007980 7 1 0 -2.763557 -0.848602 -0.832375 8 1 0 -7.297366 -2.068342 -0.456812 9 1 0 -4.823896 -2.105458 -0.553155 10 6 0 -3.114766 -0.081832 -0.109857 11 6 0 -4.520712 2.473598 0.401897 12 1 0 -7.211396 2.137647 0.444840 13 1 0 -8.495921 0.054547 0.048364 14 1 0 -4.070586 2.531675 1.413671 15 8 0 -3.493382 2.587381 -0.590544 16 16 0 -2.233361 1.473395 -0.535138 17 8 0 -1.416373 1.752781 0.647223 18 1 0 -5.137062 3.377335 0.224801 19 1 0 -2.750496 -0.429633 0.884385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394930 0.000000 3 C 2.433755 1.407166 0.000000 4 C 2.800912 2.425563 1.406592 0.000000 5 C 2.417616 2.791827 2.432287 1.401963 0.000000 6 C 1.399102 2.420959 2.812551 2.428281 1.395711 7 H 4.020683 2.644991 2.151900 3.399783 4.552859 8 H 1.088922 2.155616 3.418816 3.889831 3.404831 9 H 2.151930 1.088619 2.165391 3.413851 3.880426 10 C 3.778544 2.488722 1.485905 2.532889 3.809758 11 C 4.303354 3.809025 2.525356 1.502835 2.510601 12 H 3.403388 3.881333 3.419543 2.162802 1.089538 13 H 2.161026 3.407165 3.900486 3.413582 2.157217 14 H 4.851724 4.287764 2.994366 2.181107 3.157183 15 O 4.959351 4.197547 2.858507 2.395616 3.570931 16 S 5.217710 4.086433 2.822105 3.144913 4.523046 17 O 6.130507 4.991762 3.708249 3.932327 5.310656 18 H 4.830460 4.588845 3.436288 2.186784 2.663129 19 H 4.212621 2.956356 2.133903 3.087944 4.309495 6 7 8 9 10 6 C 0.000000 7 H 4.803270 0.000000 8 H 2.160065 4.710015 0.000000 9 H 3.404713 2.429537 2.475624 0.000000 10 C 4.297385 1.110548 4.643355 2.685648 0.000000 11 C 3.798400 3.955760 5.392255 4.687409 2.961216 12 H 2.153513 5.507471 4.302408 4.969919 4.692138 13 H 1.087936 5.869530 2.489658 4.302466 5.385208 14 H 4.397451 4.263721 5.922076 5.093024 3.172562 15 O 4.710376 3.520952 6.013646 4.877951 2.738450 16 S 5.398204 2.400234 6.180145 4.418075 1.837517 17 O 6.265651 3.281967 7.099715 5.285654 2.612185 18 H 4.044510 4.960816 5.898043 5.546559 4.020885 19 H 4.763116 1.767193 5.015796 3.028845 1.114530 11 12 13 14 15 11 C 0.000000 12 H 2.711916 0.000000 13 H 4.666807 2.479215 0.000000 14 H 1.108906 3.310375 5.252031 0.000000 15 O 1.432932 3.885603 5.643479 2.086420 0.000000 16 S 2.666537 5.116877 6.447734 2.879794 1.682762 17 O 3.196354 5.811314 7.304973 2.870359 2.557849 18 H 1.108148 2.426542 4.728001 1.807187 1.997624 19 H 3.434416 5.165633 5.826086 3.285137 3.439429 16 17 18 19 16 S 0.000000 17 O 1.464071 0.000000 18 H 3.554431 4.081806 0.000000 19 H 2.429813 2.568864 4.541339 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 3.027639 -0.889263 0.086316 2 6 0 1.760141 -1.470971 0.056362 3 6 0 0.609023 -0.672609 -0.076533 4 6 0 0.751730 0.723965 -0.164361 5 6 0 2.028537 1.301823 -0.127697 6 6 0 3.164665 0.499829 -0.009261 7 1 0 -0.729725 -2.275061 0.443637 8 1 0 3.911632 -1.518014 0.181085 9 1 0 1.663272 -2.552842 0.128906 10 6 0 -0.716077 -1.340253 -0.155749 11 6 0 -0.459729 1.607946 -0.261625 12 1 0 2.137796 2.384038 -0.190679 13 1 0 4.152766 0.954408 0.015618 14 1 0 -0.892570 1.620228 -1.282493 15 8 0 -1.447998 1.163994 0.676205 16 16 0 -2.151167 -0.341299 0.409120 17 8 0 -3.008568 -0.251449 -0.774220 18 1 0 -0.260934 2.648824 0.062479 19 1 0 -0.906611 -1.663967 -1.205073 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4040329 0.6900952 0.5693324 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 341.3028590599 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\tutorial 3-opt+freqnaphthalene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000196 -0.000577 0.000317 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785370352096E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9977 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 0.000395291 -0.000232888 0.000097681 2 6 -0.000285615 -0.000309867 -0.000137400 3 6 0.000195247 0.000276200 -0.000095192 4 6 0.000129586 0.000507053 0.000215939 5 6 -0.000778905 -0.000588907 -0.000000497 6 6 0.000181694 0.000578349 -0.000070975 7 1 -0.000245414 0.000752366 0.001145767 8 1 -0.000078676 -0.000061013 -0.000147026 9 1 -0.000033019 0.000006532 -0.000003820 10 6 0.001379728 -0.001056573 -0.000559543 11 6 0.000183494 -0.000489537 -0.000539720 12 1 0.000140845 0.000138403 0.000047049 13 1 -0.000186377 -0.000076091 0.000141110 14 1 -0.000278060 0.000165913 -0.000292075 15 8 0.000571464 -0.001262127 0.000931210 16 16 -0.002440557 0.000797313 -0.002246628 17 8 0.001422771 -0.000210998 0.001723551 18 1 0.000122896 0.000546113 0.000143202 19 1 -0.000396394 0.000519757 -0.000352634 ------------------------------------------------------------------- Cartesian Forces: Max 0.002440557 RMS 0.000709568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002145591 RMS 0.000353034 Search for a local minimum. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 DE= -4.45D-05 DEPred=-2.45D-05 R= 1.81D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 4.0363D+00 3.7496D-01 Trust test= 1.81D+00 RLast= 1.25D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00137 0.00556 0.00836 0.01298 0.01428 Eigenvalues --- 0.01969 0.02004 0.02128 0.02169 0.02212 Eigenvalues --- 0.02288 0.04930 0.06448 0.06878 0.07363 Eigenvalues --- 0.08359 0.10183 0.11745 0.12160 0.12999 Eigenvalues --- 0.15860 0.16001 0.16018 0.16035 0.17608 Eigenvalues --- 0.19561 0.20873 0.22007 0.22428 0.24325 Eigenvalues --- 0.24698 0.31958 0.33649 0.33668 0.33683 Eigenvalues --- 0.33764 0.34037 0.35176 0.36669 0.37671 Eigenvalues --- 0.40207 0.41784 0.43552 0.46121 0.47715 Eigenvalues --- 0.48905 0.53189 0.58164 0.68773 1.11167 Eigenvalues --- 1.54097 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.48113435D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.47407 -1.60614 -0.35200 0.45682 0.02725 Iteration 1 RMS(Cart)= 0.02900435 RMS(Int)= 0.00052641 Iteration 2 RMS(Cart)= 0.00063809 RMS(Int)= 0.00014345 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00014345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63604 -0.00013 0.00093 0.00019 0.00114 2.63718 R2 2.64392 0.00036 -0.00089 0.00031 -0.00053 2.64339 R3 2.05776 0.00012 -0.00003 0.00005 0.00001 2.05778 R4 2.65916 0.00037 -0.00096 -0.00007 -0.00107 2.65809 R5 2.05719 -0.00002 -0.00030 0.00008 -0.00022 2.05698 R6 2.65807 0.00027 0.00073 0.00031 0.00098 2.65905 R7 2.80795 0.00033 0.00048 -0.00043 -0.00005 2.80790 R8 2.64933 0.00045 -0.00080 -0.00006 -0.00089 2.64844 R9 2.83995 -0.00015 -0.00024 -0.00018 -0.00031 2.83963 R10 2.63751 -0.00026 0.00093 0.00011 0.00108 2.63859 R11 2.05893 0.00006 -0.00028 0.00011 -0.00017 2.05876 R12 2.05590 0.00019 0.00008 0.00003 0.00011 2.05601 R13 2.09863 -0.00134 0.00083 -0.00046 0.00036 2.09900 R14 3.47240 -0.00041 0.00077 -0.00020 0.00046 3.47286 R15 2.10616 -0.00061 -0.00139 0.00031 -0.00108 2.10507 R16 2.09553 -0.00037 -0.00149 0.00009 -0.00140 2.09413 R17 2.70785 -0.00045 -0.00050 -0.00019 -0.00059 2.70726 R18 2.09410 0.00035 0.00104 -0.00001 0.00103 2.09513 R19 3.17996 -0.00105 0.00885 0.00144 0.01033 3.19029 R20 2.76669 0.00215 -0.00325 0.00005 -0.00320 2.76349 A1 2.09619 0.00007 0.00023 0.00010 0.00034 2.09653 A2 2.09292 -0.00002 -0.00057 -0.00010 -0.00068 2.09225 A3 2.09406 -0.00005 0.00035 -0.00001 0.00034 2.09440 A4 2.10452 0.00001 -0.00086 -0.00024 -0.00118 2.10333 A5 2.08731 -0.00003 -0.00033 0.00011 -0.00018 2.08713 A6 2.09132 0.00002 0.00119 0.00013 0.00136 2.09269 A7 2.07855 -0.00010 0.00082 0.00013 0.00105 2.07960 A8 2.07102 -0.00009 0.00385 0.00115 0.00535 2.07637 A9 2.13325 0.00019 -0.00469 -0.00133 -0.00647 2.12678 A10 2.09440 -0.00003 -0.00011 0.00015 0.00004 2.09445 A11 2.10166 -0.00037 -0.00271 -0.00137 -0.00435 2.09731 A12 2.08679 0.00040 0.00273 0.00124 0.00421 2.09099 A13 2.10217 0.00002 -0.00053 -0.00022 -0.00081 2.10137 A14 2.09350 -0.00021 0.00114 -0.00006 0.00111 2.09460 A15 2.08751 0.00019 -0.00060 0.00028 -0.00030 2.08721 A16 2.09045 0.00002 0.00043 0.00008 0.00053 2.09098 A17 2.09698 -0.00006 0.00035 -0.00002 0.00032 2.09729 A18 2.09574 0.00004 -0.00078 -0.00005 -0.00085 2.09489 A19 1.93949 -0.00002 0.00100 0.00121 0.00242 1.94191 A20 2.02174 -0.00014 -0.00452 -0.00148 -0.00669 2.01505 A21 1.91044 0.00008 0.00177 -0.00004 0.00192 1.91236 A22 1.85678 0.00014 -0.00068 0.00072 0.00030 1.85708 A23 1.83543 0.00001 -0.00170 -0.00041 -0.00220 1.83324 A24 1.89000 -0.00005 0.00436 0.00008 0.00463 1.89463 A25 1.96140 -0.00003 0.00275 -0.00004 0.00268 1.96409 A26 1.90855 0.00005 -0.00139 -0.00110 -0.00261 1.90594 A27 1.97030 0.00042 0.00049 0.00006 0.00062 1.97092 A28 1.91426 -0.00014 -0.00026 0.00096 0.00072 1.91498 A29 1.90591 -0.00028 -0.00055 -0.00061 -0.00116 1.90475 A30 1.79601 -0.00002 -0.00145 0.00083 -0.00055 1.79547 A31 2.05044 0.00071 0.00052 0.00061 0.00081 2.05125 A32 1.78109 -0.00004 0.00117 0.00013 0.00054 1.78164 A33 1.81550 -0.00068 0.00355 -0.00120 0.00244 1.81794 A34 1.89452 0.00033 -0.00745 0.00086 -0.00642 1.88810 D1 0.00562 0.00001 0.00062 -0.00044 0.00018 0.00580 D2 3.13900 0.00004 0.00115 -0.00105 0.00011 3.13911 D3 -3.13260 -0.00005 0.00062 0.00010 0.00072 -3.13187 D4 0.00078 -0.00002 0.00116 -0.00051 0.00065 0.00143 D5 0.00577 0.00000 0.00073 0.00023 0.00096 0.00673 D6 3.13989 0.00006 -0.00006 0.00102 0.00095 3.14084 D7 -3.13920 0.00006 0.00073 -0.00031 0.00041 -3.13879 D8 -0.00508 0.00011 -0.00007 0.00048 0.00041 -0.00467 D9 -0.01202 0.00000 -0.00263 0.00059 -0.00206 -0.01407 D10 3.10141 0.00008 -0.00353 -0.00126 -0.00478 3.09663 D11 3.13781 -0.00004 -0.00316 0.00119 -0.00198 3.13583 D12 -0.03195 0.00005 -0.00406 -0.00065 -0.00470 -0.03665 D13 0.00712 -0.00001 0.00331 -0.00051 0.00280 0.00992 D14 -3.10653 -0.00003 0.00738 -0.00086 0.00652 -3.10001 D15 -3.10526 -0.00009 0.00410 0.00136 0.00541 -3.09985 D16 0.06428 -0.00011 0.00816 0.00101 0.00912 0.07341 D17 0.56489 -0.00012 -0.03701 -0.01183 -0.04877 0.51612 D18 2.68617 -0.00006 -0.04050 -0.01099 -0.05144 2.63473 D19 -1.45473 -0.00017 -0.03657 -0.01199 -0.04865 -1.50338 D20 -2.60580 -0.00003 -0.03784 -0.01371 -0.05143 -2.65723 D21 -0.48452 0.00003 -0.04133 -0.01287 -0.05411 -0.53863 D22 1.65776 -0.00008 -0.03740 -0.01387 -0.05131 1.60645 D23 0.00416 0.00001 -0.00201 0.00031 -0.00169 0.00246 D24 -3.13615 -0.00003 -0.00188 -0.00019 -0.00206 -3.13822 D25 3.11804 0.00002 -0.00612 0.00061 -0.00553 3.11251 D26 -0.02227 -0.00001 -0.00599 0.00011 -0.00590 -0.02817 D27 -1.36380 -0.00014 0.01469 0.00582 0.02052 -1.34328 D28 0.76631 -0.00030 0.01523 0.00624 0.02139 0.78770 D29 2.75431 -0.00007 0.01288 0.00661 0.01947 2.77378 D30 1.80562 -0.00015 0.01878 0.00549 0.02429 1.82991 D31 -2.34746 -0.00032 0.01932 0.00591 0.02517 -2.32229 D32 -0.35946 -0.00008 0.01697 0.00629 0.02324 -0.33621 D33 -0.01066 -0.00001 -0.00004 -0.00016 -0.00020 -0.01086 D34 3.13840 -0.00007 0.00075 -0.00095 -0.00020 3.13820 D35 3.12966 0.00003 -0.00016 0.00034 0.00017 3.12983 D36 -0.00447 -0.00003 0.00062 -0.00045 0.00017 -0.00430 D37 0.11869 0.00026 0.04745 0.01566 0.06309 0.18177 D38 2.08855 0.00038 0.04100 0.01624 0.05714 2.14569 D39 2.28358 0.00025 0.04514 0.01680 0.06192 2.34550 D40 -2.02974 0.00037 0.03869 0.01737 0.05597 -1.97377 D41 -2.03434 0.00030 0.04484 0.01671 0.06166 -1.97268 D42 -0.06448 0.00042 0.03839 0.01728 0.05571 -0.00876 D43 -1.16299 0.00012 0.00264 0.00001 0.00279 -1.16020 D44 0.99519 0.00002 0.00499 -0.00014 0.00488 1.00008 D45 3.02188 -0.00038 0.00352 0.00001 0.00358 3.02546 D46 0.69256 -0.00026 -0.03119 -0.01005 -0.04137 0.65118 D47 -1.21764 0.00040 -0.03306 -0.00907 -0.04210 -1.25974 Item Value Threshold Converged? Maximum Force 0.002146 0.000450 NO RMS Force 0.000353 0.000300 NO Maximum Displacement 0.155512 0.001800 NO RMS Displacement 0.029075 0.001200 NO Predicted change in Energy=-2.913556D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.736493 -1.151615 -0.294756 2 6 0 -5.341830 -1.173022 -0.339143 3 6 0 -4.601222 -0.004322 -0.085834 4 6 0 -5.284873 1.192688 0.196549 5 6 0 -6.685774 1.207446 0.234526 6 6 0 -7.411398 0.038545 -0.003672 7 1 0 -2.753470 -0.874037 -0.769978 8 1 0 -7.299292 -2.064496 -0.483631 9 1 0 -4.825563 -2.104503 -0.564211 10 6 0 -3.117210 -0.078774 -0.085146 11 6 0 -4.518241 2.466008 0.417785 12 1 0 -7.215314 2.134830 0.450035 13 1 0 -8.498715 0.056200 0.030430 14 1 0 -4.051692 2.511822 1.421908 15 8 0 -3.508139 2.589133 -0.590647 16 16 0 -2.248700 1.465001 -0.574852 17 8 0 -1.383169 1.765499 0.564930 18 1 0 -5.134942 3.374063 0.261836 19 1 0 -2.759265 -0.381577 0.925342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395533 0.000000 3 C 2.432964 1.406600 0.000000 4 C 2.800775 2.426272 1.407108 0.000000 5 C 2.418239 2.793190 2.432359 1.401494 0.000000 6 C 1.398823 2.421476 2.811704 2.427807 1.396280 7 H 4.020865 2.640950 2.153752 3.407863 4.561208 8 H 1.088930 2.155751 3.417915 3.889702 3.405548 9 H 2.152267 1.088505 2.165625 3.414848 3.881671 10 C 3.780758 2.492152 1.485878 2.528780 3.806731 11 C 4.302971 3.807070 2.522509 1.502669 2.513118 12 H 3.403631 3.882606 3.420030 2.162981 1.089448 13 H 2.161016 3.407858 3.899697 3.412914 2.157262 14 H 4.855498 4.282969 2.984334 2.182281 3.170120 15 O 4.950053 4.192790 2.859314 2.393015 3.561929 16 S 5.202444 4.072122 2.816453 3.144449 4.517638 17 O 6.156841 5.012310 3.729829 3.960696 5.342117 18 H 4.832859 4.591292 3.437909 2.187496 2.664593 19 H 4.230832 2.982440 2.134855 3.064008 4.291818 6 7 8 9 10 6 C 0.000000 7 H 4.807944 0.000000 8 H 2.160025 4.707833 0.000000 9 H 3.404908 2.418669 2.475364 0.000000 10 C 4.296563 1.110741 4.646686 2.692870 0.000000 11 C 3.800074 3.959937 5.391870 4.684905 2.948177 12 H 2.153767 5.518131 4.302688 4.971070 4.688381 13 H 1.087995 5.874848 2.490025 4.302822 5.384438 14 H 4.408742 4.237191 5.926269 5.084682 3.139372 15 O 4.699519 3.548977 6.003379 4.875092 2.743372 16 S 5.386509 2.400826 6.162317 4.402465 1.837761 17 O 6.296446 3.259886 7.125227 5.301127 2.613588 18 H 4.047028 4.978193 5.900683 5.549122 4.014190 19 H 4.762553 1.765406 5.042744 3.075196 1.113957 11 12 13 14 15 11 C 0.000000 12 H 2.717521 0.000000 13 H 4.669197 2.478687 0.000000 14 H 1.108164 3.330940 5.267096 0.000000 15 O 1.432621 3.877184 5.630927 2.086098 0.000000 16 S 2.671734 5.115302 6.435354 2.886808 1.688227 17 O 3.215749 5.844957 7.337465 2.900418 2.555236 18 H 1.108695 2.428799 4.730406 1.806283 1.997331 19 H 3.385315 5.139513 5.825273 3.207601 3.418210 16 17 18 19 16 S 0.000000 17 O 1.462376 0.000000 18 H 3.560191 4.093305 0.000000 19 H 2.433333 2.575553 4.493208 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 3.024325 -0.894180 0.103460 2 6 0 1.755801 -1.473806 0.054538 3 6 0 0.609686 -0.672293 -0.095535 4 6 0 0.756287 0.724682 -0.178739 5 6 0 2.033145 1.299845 -0.123913 6 6 0 3.165746 0.494349 0.010208 7 1 0 -0.737553 -2.292043 0.351683 8 1 0 3.905268 -1.525203 0.210774 9 1 0 1.656079 -2.555404 0.125573 10 6 0 -0.718927 -1.329083 -0.201586 11 6 0 -0.456001 1.606148 -0.285453 12 1 0 2.146589 2.381639 -0.185150 13 1 0 4.154329 0.947046 0.048970 14 1 0 -0.893384 1.605312 -1.303649 15 8 0 -1.438449 1.173074 0.663043 16 16 0 -2.139064 -0.344063 0.423163 17 8 0 -3.043062 -0.253140 -0.722728 18 1 0 -0.258006 2.652163 0.024152 19 1 0 -0.916587 -1.601952 -1.263365 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4110442 0.6894372 0.5685925 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 341.2425572508 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\tutorial 3-opt+freqnaphthalene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000303 -0.000848 0.000737 Ang= -0.13 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) = -0.786029838840E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9977 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 0.000615715 -0.000248499 0.000085850 2 6 -0.000463442 -0.000193699 -0.000092808 3 6 0.000445666 0.000268431 0.000032178 4 6 0.000002890 0.000350221 0.000253097 5 6 -0.000816502 -0.000779811 -0.000053899 6 6 0.000245674 0.000742356 0.000002407 7 1 -0.000288366 0.000884986 0.001202166 8 1 -0.000097300 -0.000039216 -0.000165309 9 1 0.000020410 0.000021910 0.000024517 10 6 0.001103538 -0.001257591 -0.000940030 11 6 0.000104914 -0.000037030 -0.000779597 12 1 0.000182778 0.000191005 0.000009696 13 1 -0.000168941 -0.000109400 0.000125338 14 1 -0.000241602 0.000069957 -0.000089400 15 8 0.001655218 -0.002548383 0.000677805 16 16 -0.004440653 0.002075261 -0.002829990 17 8 0.002300358 -0.000313898 0.002579345 18 1 0.000180228 0.000336302 0.000198423 19 1 -0.000340580 0.000587098 -0.000239790 ------------------------------------------------------------------- Cartesian Forces: Max 0.004440653 RMS 0.001062795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003307353 RMS 0.000511421 Search for a local minimum. Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 DE= -6.59D-05 DEPred=-2.91D-05 R= 2.26D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 4.0363D+00 6.2890D-01 Trust test= 2.26D+00 RLast= 2.10D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00078 0.00505 0.00813 0.01314 0.01427 Eigenvalues --- 0.01963 0.02004 0.02129 0.02166 0.02213 Eigenvalues --- 0.02288 0.04982 0.06505 0.06941 0.07368 Eigenvalues --- 0.08397 0.10407 0.11683 0.12160 0.12838 Eigenvalues --- 0.15879 0.16001 0.16019 0.16038 0.18287 Eigenvalues --- 0.19336 0.20864 0.22007 0.22431 0.24342 Eigenvalues --- 0.24630 0.32006 0.33632 0.33663 0.33684 Eigenvalues --- 0.33770 0.33948 0.35171 0.36632 0.37675 Eigenvalues --- 0.40155 0.40933 0.43678 0.45109 0.47099 Eigenvalues --- 0.48821 0.51219 0.55463 0.72751 1.15686 Eigenvalues --- 1.68826 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.59734537D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.40261 -3.00760 -1.43629 2.93335 -0.89207 Iteration 1 RMS(Cart)= 0.05147148 RMS(Int)= 0.00170578 Iteration 2 RMS(Cart)= 0.00207971 RMS(Int)= 0.00031637 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00031637 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63718 -0.00031 0.00136 -0.00071 0.00069 2.63787 R2 2.64339 0.00038 0.00047 -0.00094 -0.00035 2.64304 R3 2.05778 0.00011 0.00034 -0.00024 0.00011 2.05789 R4 2.65809 0.00021 -0.00071 -0.00080 -0.00159 2.65650 R5 2.05698 -0.00001 -0.00008 -0.00024 -0.00032 2.05666 R6 2.65905 0.00006 0.00149 -0.00026 0.00118 2.66023 R7 2.80790 -0.00005 -0.00052 0.00021 -0.00048 2.80743 R8 2.64844 0.00035 -0.00020 -0.00081 -0.00105 2.64739 R9 2.83963 -0.00014 0.00025 -0.00057 -0.00007 2.83956 R10 2.63859 -0.00043 0.00098 -0.00060 0.00045 2.63903 R11 2.05876 0.00008 0.00013 -0.00023 -0.00011 2.05865 R12 2.05601 0.00017 0.00056 -0.00024 0.00033 2.05634 R13 2.09900 -0.00147 -0.00266 0.00021 -0.00245 2.09654 R14 3.47286 -0.00042 -0.00059 -0.00048 -0.00133 3.47153 R15 2.10507 -0.00049 -0.00197 0.00042 -0.00155 2.10352 R16 2.09413 -0.00018 -0.00198 -0.00003 -0.00201 2.09212 R17 2.70726 -0.00038 -0.00150 -0.00088 -0.00220 2.70506 R18 2.09513 0.00015 0.00207 -0.00042 0.00165 2.09678 R19 3.19029 -0.00253 0.01214 -0.00024 0.01190 3.20218 R20 2.76349 0.00331 -0.00259 0.00018 -0.00241 2.76108 A1 2.09653 0.00007 0.00050 0.00018 0.00070 2.09723 A2 2.09225 0.00001 -0.00070 0.00013 -0.00058 2.09167 A3 2.09440 -0.00008 0.00020 -0.00031 -0.00012 2.09428 A4 2.10333 0.00002 -0.00160 -0.00027 -0.00205 2.10129 A5 2.08713 0.00002 -0.00012 0.00041 0.00038 2.08751 A6 2.09269 -0.00004 0.00172 -0.00014 0.00166 2.09435 A7 2.07960 -0.00009 0.00144 0.00011 0.00174 2.08134 A8 2.07637 -0.00007 0.00712 0.00162 0.00943 2.08581 A9 2.12678 0.00016 -0.00865 -0.00170 -0.01122 2.11556 A10 2.09445 0.00001 -0.00007 0.00005 -0.00002 2.09443 A11 2.09731 -0.00050 -0.00674 -0.00084 -0.00806 2.08925 A12 2.09099 0.00048 0.00663 0.00080 0.00789 2.09888 A13 2.10137 -0.00001 -0.00095 -0.00029 -0.00136 2.10001 A14 2.09460 -0.00026 0.00003 0.00020 0.00029 2.09489 A15 2.08721 0.00026 0.00092 0.00009 0.00107 2.08828 A16 2.09098 0.00000 0.00065 0.00022 0.00092 2.09190 A17 2.09729 -0.00008 0.00002 -0.00032 -0.00033 2.09696 A18 2.09489 0.00009 -0.00066 0.00010 -0.00058 2.09430 A19 1.94191 -0.00003 0.00528 0.00120 0.00700 1.94891 A20 2.01505 -0.00015 -0.01075 -0.00218 -0.01439 2.00066 A21 1.91236 0.00015 0.00166 0.00018 0.00218 1.91455 A22 1.85708 0.00020 0.00301 0.00090 0.00447 1.86155 A23 1.83324 0.00003 -0.00294 -0.00042 -0.00353 1.82970 A24 1.89463 -0.00018 0.00439 0.00047 0.00522 1.89985 A25 1.96409 -0.00014 0.00316 -0.00012 0.00295 1.96704 A26 1.90594 0.00010 -0.00231 0.00015 -0.00239 1.90355 A27 1.97092 0.00035 0.00221 -0.00030 0.00212 1.97304 A28 1.91498 -0.00015 0.00189 -0.00096 0.00095 1.91592 A29 1.90475 -0.00022 -0.00475 0.00139 -0.00338 1.90137 A30 1.79547 0.00007 -0.00050 -0.00022 -0.00057 1.79490 A31 2.05125 0.00080 0.00616 0.00252 0.00781 2.05906 A32 1.78164 0.00007 -0.00026 0.00109 -0.00101 1.78063 A33 1.81794 -0.00105 -0.00060 -0.00031 -0.00070 1.81725 A34 1.88810 0.00066 -0.00393 0.00161 -0.00189 1.88621 D1 0.00580 0.00001 -0.00058 0.00015 -0.00042 0.00539 D2 3.13911 0.00006 -0.00068 0.00038 -0.00028 3.13883 D3 -3.13187 -0.00007 -0.00139 0.00019 -0.00120 -3.13307 D4 0.00143 -0.00002 -0.00149 0.00042 -0.00106 0.00037 D5 0.00673 0.00000 0.00292 0.00004 0.00296 0.00969 D6 3.14084 0.00004 0.00317 0.00000 0.00316 -3.13918 D7 -3.13879 0.00007 0.00372 0.00000 0.00374 -3.13505 D8 -0.00467 0.00012 0.00397 -0.00003 0.00394 -0.00073 D9 -0.01407 0.00001 -0.00348 -0.00036 -0.00386 -0.01793 D10 3.09663 0.00016 -0.00663 0.00084 -0.00575 3.09088 D11 3.13583 -0.00004 -0.00337 -0.00059 -0.00398 3.13185 D12 -0.03665 0.00011 -0.00652 0.00061 -0.00587 -0.04253 D13 0.00992 -0.00004 0.00523 0.00038 0.00561 0.01553 D14 -3.10001 -0.00004 0.01204 -0.00015 0.01187 -3.08814 D15 -3.09985 -0.00018 0.00815 -0.00092 0.00715 -3.09270 D16 0.07341 -0.00019 0.01496 -0.00145 0.01341 0.08681 D17 0.51612 -0.00011 -0.07553 -0.01446 -0.08984 0.42629 D18 2.63473 0.00002 -0.07528 -0.01392 -0.08911 2.54562 D19 -1.50338 -0.00022 -0.07602 -0.01475 -0.09094 -1.59432 D20 -2.65723 0.00003 -0.07856 -0.01319 -0.09152 -2.74875 D21 -0.53863 0.00016 -0.07831 -0.01265 -0.09079 -0.62941 D22 1.60645 -0.00008 -0.07904 -0.01348 -0.09262 1.51383 D23 0.00246 0.00005 -0.00293 -0.00020 -0.00311 -0.00065 D24 -3.13822 0.00002 -0.00221 -0.00045 -0.00264 -3.14086 D25 3.11251 0.00003 -0.00996 0.00030 -0.00969 3.10281 D26 -0.02817 0.00000 -0.00924 0.00005 -0.00922 -0.03740 D27 -1.34328 -0.00020 0.02078 0.00736 0.02817 -1.31511 D28 0.78770 -0.00041 0.02365 0.00617 0.02966 0.81735 D29 2.77378 -0.00006 0.02290 0.00582 0.02868 2.80246 D30 1.82991 -0.00019 0.02770 0.00684 0.03458 1.86449 D31 -2.32229 -0.00041 0.03058 0.00565 0.03607 -2.28622 D32 -0.33621 -0.00006 0.02982 0.00530 0.03510 -0.30112 D33 -0.01086 -0.00003 -0.00116 -0.00001 -0.00119 -0.01204 D34 3.13820 -0.00007 -0.00141 0.00003 -0.00139 3.13682 D35 3.12983 0.00001 -0.00188 0.00024 -0.00166 3.12817 D36 -0.00430 -0.00003 -0.00213 0.00028 -0.00186 -0.00615 D37 0.18177 0.00017 0.09372 0.01978 0.11340 0.29517 D38 2.14569 0.00055 0.08916 0.02182 0.11075 2.25644 D39 2.34550 0.00018 0.09570 0.02057 0.11617 2.46167 D40 -1.97377 0.00056 0.09114 0.02261 0.11352 -1.86024 D41 -1.97268 0.00023 0.09578 0.02074 0.11670 -1.85598 D42 -0.00876 0.00061 0.09122 0.02277 0.11406 0.10529 D43 -1.16020 0.00011 0.01235 0.00546 0.01816 -1.14204 D44 1.00008 -0.00010 0.01601 0.00478 0.02089 1.02096 D45 3.02546 -0.00038 0.01111 0.00585 0.01713 3.04258 D46 0.65118 -0.00025 -0.06568 -0.01682 -0.08279 0.56839 D47 -1.25974 0.00066 -0.06353 -0.01750 -0.08095 -1.34070 Item Value Threshold Converged? Maximum Force 0.003307 0.000450 NO RMS Force 0.000511 0.000300 NO Maximum Displacement 0.287848 0.001800 NO RMS Displacement 0.051735 0.001200 NO Predicted change in Energy=-1.044605D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.738412 -1.148230 -0.323055 2 6 0 -5.342991 -1.172014 -0.350911 3 6 0 -4.606080 -0.007793 -0.072136 4 6 0 -5.291415 1.188057 0.214177 5 6 0 -6.692067 1.204407 0.237436 6 6 0 -7.415188 0.038459 -0.023177 7 1 0 -2.735741 -0.911390 -0.655425 8 1 0 -7.300196 -2.057275 -0.532643 9 1 0 -4.825599 -2.101002 -0.582776 10 6 0 -3.122050 -0.070437 -0.043523 11 6 0 -4.515489 2.453875 0.445575 12 1 0 -7.222874 2.129743 0.458279 13 1 0 -8.502950 0.056183 0.000674 14 1 0 -4.027888 2.480581 1.439155 15 8 0 -3.528585 2.591836 -0.582068 16 16 0 -2.279969 1.447913 -0.643765 17 8 0 -1.321791 1.765395 0.412607 18 1 0 -5.130355 3.369120 0.321427 19 1 0 -2.775663 -0.288541 0.991619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395901 0.000000 3 C 2.431131 1.405762 0.000000 4 C 2.800116 2.427327 1.407734 0.000000 5 C 2.418925 2.795270 2.432408 1.400940 0.000000 6 C 1.398636 2.422118 2.809916 2.426586 1.396516 7 H 4.023424 2.637880 2.157517 3.419847 4.574529 8 H 1.088987 2.155775 3.416242 3.889102 3.406084 9 H 2.152692 1.088336 2.165749 3.416142 3.883578 10 C 3.783893 2.498107 1.485627 2.521182 3.801208 11 C 4.302015 3.803449 2.517149 1.502632 2.518329 12 H 3.404452 3.884630 3.420236 2.162612 1.089392 13 H 2.160789 3.408434 3.898076 3.411844 2.157261 14 H 4.860101 4.274960 2.968216 2.183504 3.189137 15 O 4.935399 4.184743 2.859912 2.390015 3.550234 16 S 5.169190 4.041273 2.802968 3.142037 4.505821 17 O 6.194367 5.037994 3.763738 4.016293 5.402338 18 H 4.838145 4.595558 3.439956 2.189630 2.670576 19 H 4.262723 3.028876 2.135608 3.018902 4.258627 6 7 8 9 10 6 C 0.000000 7 H 4.816552 0.000000 8 H 2.159833 4.707694 0.000000 9 H 3.405351 2.405819 2.475491 0.000000 10 C 4.294567 1.109442 4.652276 2.704823 0.000000 11 C 3.802922 3.962917 5.390916 4.679805 2.924558 12 H 2.154589 5.533823 4.303373 4.972919 4.680743 13 H 1.088168 5.884503 2.489527 4.303112 5.382571 14 H 4.424497 4.190749 5.931957 5.071040 3.086513 15 O 4.683778 3.592572 5.986796 4.868775 2.746452 16 S 5.361172 2.402951 6.123837 4.367923 1.837057 17 O 6.348362 3.210159 7.158745 5.311919 2.611372 18 H 4.053704 5.001118 5.906217 5.552719 3.999628 19 H 4.760455 1.761332 5.091482 3.156893 1.113136 11 12 13 14 15 11 C 0.000000 12 H 2.726749 0.000000 13 H 4.674047 2.479445 0.000000 14 H 1.107100 3.360527 5.288961 0.000000 15 O 1.431454 3.865698 5.613683 2.084952 0.000000 16 S 2.682568 5.109962 6.409190 2.908639 1.694523 17 O 3.267231 5.912497 7.393250 2.981318 2.557797 18 H 1.109570 2.435861 4.738442 1.803954 1.996532 19 H 3.293327 5.090210 5.822596 3.071871 3.367485 16 17 18 19 16 S 0.000000 17 O 1.461103 0.000000 18 H 3.570341 4.133450 0.000000 19 H 2.436282 2.582180 4.401388 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 3.013556 -0.908571 0.134004 2 6 0 1.742801 -1.480231 0.050780 3 6 0 0.608568 -0.669496 -0.129190 4 6 0 0.766186 0.727451 -0.202757 5 6 0 2.044612 1.293715 -0.115559 6 6 0 3.167228 0.478756 0.045170 7 1 0 -0.757771 -2.309447 0.184753 8 1 0 3.886858 -1.545712 0.265487 9 1 0 1.633941 -2.560994 0.118422 10 6 0 -0.726909 -1.302584 -0.280151 11 6 0 -0.445182 1.608018 -0.325609 12 1 0 2.167022 2.374748 -0.171750 13 1 0 4.158176 0.923959 0.107827 14 1 0 -0.884283 1.591335 -1.341769 15 8 0 -1.424535 1.192259 0.632032 16 16 0 -2.115175 -0.344024 0.446937 17 8 0 -3.100456 -0.271333 -0.629519 18 1 0 -0.248159 2.660754 -0.035653 19 1 0 -0.938222 -1.480016 -1.358546 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4189481 0.6889031 0.5677957 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 341.1548151765 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\tutorial 3-opt+freqnaphthalene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000093 -0.001310 0.001784 Ang= -0.25 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) = -0.787316593098E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9977 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 0.000564878 -0.000318570 -0.000004043 2 6 -0.000400674 -0.000114043 -0.000020759 3 6 0.000738788 0.000135347 0.000038765 4 6 -0.000032848 0.000258935 0.000187822 5 6 -0.000544730 -0.000521479 -0.000053934 6 6 0.000053352 0.000676211 0.000084296 7 1 -0.000231490 0.000666500 0.000813544 8 1 -0.000104382 -0.000041467 -0.000112486 9 1 0.000092165 0.000011633 0.000059614 10 6 0.000227537 -0.001383488 -0.000821314 11 6 -0.000258592 0.000496814 -0.000572125 12 1 0.000150631 0.000184679 -0.000017930 13 1 -0.000125928 -0.000101953 0.000069405 14 1 -0.000110673 -0.000140361 0.000193140 15 8 0.003123108 -0.003819321 -0.000095390 16 16 -0.006078887 0.003825487 -0.002645282 17 8 0.002893811 -0.000235683 0.002748262 18 1 0.000207486 -0.000066581 0.000145350 19 1 -0.000163550 0.000487339 0.000003065 ------------------------------------------------------------------- Cartesian Forces: Max 0.006078887 RMS 0.001364903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004298703 RMS 0.000636425 Search for a local minimum. Step number 20 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 DE= -1.29D-04 DEPred=-1.04D-05 R= 1.23D+01 TightC=F SS= 1.41D+00 RLast= 3.87D-01 DXNew= 4.0363D+00 1.1620D+00 Trust test= 1.23D+01 RLast= 3.87D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00058 0.00473 0.00821 0.01319 0.01432 Eigenvalues --- 0.01959 0.02004 0.02129 0.02164 0.02207 Eigenvalues --- 0.02288 0.04963 0.06467 0.07019 0.07367 Eigenvalues --- 0.08343 0.10428 0.11592 0.12158 0.12867 Eigenvalues --- 0.15849 0.16001 0.16023 0.16042 0.17374 Eigenvalues --- 0.19155 0.20877 0.22006 0.22430 0.24045 Eigenvalues --- 0.24340 0.31960 0.33140 0.33664 0.33683 Eigenvalues --- 0.33761 0.33776 0.35221 0.36607 0.37675 Eigenvalues --- 0.38572 0.40188 0.43188 0.43744 0.46863 Eigenvalues --- 0.48757 0.49696 0.55117 0.69892 1.20046 Eigenvalues --- 1.36714 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-4.37215307D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.45763 -5.70386 2.63278 1.37821 -0.76475 Iteration 1 RMS(Cart)= 0.03581129 RMS(Int)= 0.00119397 Iteration 2 RMS(Cart)= 0.00114948 RMS(Int)= 0.00064777 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00064777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63787 -0.00021 -0.00202 0.00132 -0.00080 2.63707 R2 2.64304 0.00048 0.00076 0.00158 0.00207 2.64511 R3 2.05789 0.00011 0.00013 0.00042 0.00055 2.05844 R4 2.65650 0.00011 -0.00052 0.00097 0.00062 2.65712 R5 2.05666 0.00002 -0.00007 0.00017 0.00010 2.05675 R6 2.66023 -0.00008 -0.00035 0.00106 0.00122 2.66145 R7 2.80743 -0.00051 -0.00116 -0.00075 -0.00127 2.80616 R8 2.64739 0.00021 0.00009 0.00089 0.00108 2.64847 R9 2.83956 -0.00021 0.00063 -0.00061 -0.00041 2.83916 R10 2.63903 -0.00025 -0.00234 0.00129 -0.00122 2.63781 R11 2.05865 0.00008 0.00026 0.00010 0.00036 2.05901 R12 2.05634 0.00013 0.00030 0.00040 0.00070 2.05704 R13 2.09654 -0.00103 -0.00642 0.00052 -0.00589 2.09065 R14 3.47153 0.00017 -0.00459 0.00099 -0.00310 3.46844 R15 2.10352 -0.00014 0.00027 -0.00020 0.00007 2.10360 R16 2.09212 0.00012 -0.00002 0.00013 0.00011 2.09223 R17 2.70506 0.00005 -0.00317 0.00071 -0.00310 2.70196 R18 2.09678 -0.00019 0.00026 -0.00007 0.00019 2.09698 R19 3.20218 -0.00430 -0.00482 -0.00231 -0.00751 3.19468 R20 2.76108 0.00383 0.00451 0.00035 0.00486 2.76594 A1 2.09723 0.00003 0.00059 -0.00004 0.00053 2.09776 A2 2.09167 0.00004 0.00077 0.00001 0.00079 2.09246 A3 2.09428 -0.00007 -0.00135 0.00002 -0.00132 2.09296 A4 2.10129 0.00000 -0.00114 -0.00018 -0.00089 2.10040 A5 2.08751 0.00010 0.00161 0.00030 0.00169 2.08921 A6 2.09435 -0.00009 -0.00047 -0.00013 -0.00081 2.09354 A7 2.08134 -0.00003 0.00078 0.00022 0.00048 2.08183 A8 2.08581 0.00004 0.00564 0.00107 0.00499 2.09080 A9 2.11556 -0.00001 -0.00633 -0.00141 -0.00549 2.11007 A10 2.09443 0.00009 -0.00007 0.00017 0.00004 2.09447 A11 2.08925 -0.00048 -0.00545 0.00013 -0.00402 2.08523 A12 2.09888 0.00039 0.00539 -0.00015 0.00406 2.10294 A13 2.10001 -0.00005 -0.00077 -0.00016 -0.00064 2.09937 A14 2.09489 -0.00020 -0.00259 0.00036 -0.00237 2.09252 A15 2.08828 0.00025 0.00336 -0.00020 0.00301 2.09130 A16 2.09190 -0.00004 0.00051 0.00003 0.00044 2.09234 A17 2.09696 -0.00007 -0.00178 0.00013 -0.00160 2.09536 A18 2.09430 0.00011 0.00127 -0.00014 0.00117 2.09548 A19 1.94891 -0.00007 0.00895 -0.00075 0.00729 1.95620 A20 2.00066 -0.00019 -0.01292 -0.00146 -0.01114 1.98952 A21 1.91455 0.00022 -0.00083 0.00145 -0.00039 1.91416 A22 1.86155 0.00028 0.00957 0.00064 0.00899 1.87054 A23 1.82970 0.00004 -0.00142 -0.00019 -0.00124 1.82846 A24 1.89985 -0.00027 -0.00229 0.00041 -0.00274 1.89711 A25 1.96704 -0.00025 -0.00190 -0.00133 -0.00306 1.96397 A26 1.90355 0.00013 0.00205 0.00132 0.00353 1.90708 A27 1.97304 0.00013 0.00263 -0.00018 0.00220 1.97525 A28 1.91592 -0.00009 0.00010 0.00009 0.00032 1.91624 A29 1.90137 -0.00004 -0.00353 0.00143 -0.00208 1.89928 A30 1.79490 0.00015 0.00092 -0.00130 -0.00066 1.79424 A31 2.05906 0.00075 0.01487 0.00384 0.01986 2.07892 A32 1.78063 0.00023 -0.00434 0.00069 -0.00065 1.77998 A33 1.81725 -0.00110 -0.00938 0.00073 -0.00912 1.80813 A34 1.88621 0.00075 0.01638 -0.00061 0.01515 1.90136 D1 0.00539 0.00002 -0.00158 -0.00052 -0.00214 0.00325 D2 3.13883 0.00005 -0.00133 -0.00127 -0.00262 3.13620 D3 -3.13307 -0.00005 -0.00455 0.00117 -0.00340 -3.13647 D4 0.00037 -0.00001 -0.00430 0.00042 -0.00388 -0.00351 D5 0.00969 -0.00002 0.00350 -0.00106 0.00244 0.01213 D6 -3.13918 0.00001 0.00434 0.00094 0.00530 -3.13388 D7 -3.13505 0.00005 0.00648 -0.00274 0.00371 -3.13134 D8 -0.00073 0.00007 0.00731 -0.00075 0.00657 0.00584 D9 -0.01793 0.00003 -0.00181 0.00177 0.00001 -0.01792 D10 3.09088 0.00018 0.00179 -0.00224 -0.00052 3.09036 D11 3.13185 0.00000 -0.00208 0.00252 0.00048 3.13233 D12 -0.04253 0.00015 0.00152 -0.00149 -0.00005 -0.04258 D13 0.01553 -0.00008 0.00331 -0.00146 0.00182 0.01736 D14 -3.08814 -0.00007 0.00515 -0.00583 -0.00069 -3.08883 D15 -3.09270 -0.00023 -0.00072 0.00257 0.00215 -3.09054 D16 0.08681 -0.00023 0.00111 -0.00180 -0.00036 0.08646 D17 0.42629 -0.00005 -0.05621 -0.00253 -0.05909 0.36719 D18 2.54562 0.00012 -0.04612 -0.00336 -0.04983 2.49580 D19 -1.59432 -0.00020 -0.05927 -0.00275 -0.06164 -1.65596 D20 -2.74875 0.00010 -0.05231 -0.00659 -0.05951 -2.80826 D21 -0.62941 0.00027 -0.04222 -0.00741 -0.05024 -0.67966 D22 1.51383 -0.00004 -0.05537 -0.00681 -0.06206 1.45177 D23 -0.00065 0.00008 -0.00139 -0.00009 -0.00152 -0.00217 D24 -3.14086 0.00005 0.00037 -0.00169 -0.00138 3.14095 D25 3.10281 0.00005 -0.00363 0.00431 0.00083 3.10365 D26 -0.03740 0.00002 -0.00187 0.00272 0.00098 -0.03642 D27 -1.31511 -0.00020 0.00423 0.00120 0.00549 -1.30962 D28 0.81735 -0.00039 0.00451 0.00136 0.00636 0.82371 D29 2.80246 -0.00005 0.00838 0.00048 0.00899 2.81145 D30 1.86449 -0.00019 0.00627 -0.00319 0.00306 1.86756 D31 -2.28622 -0.00038 0.00655 -0.00303 0.00392 -2.28230 D32 -0.30112 -0.00004 0.01041 -0.00391 0.00655 -0.29456 D33 -0.01204 -0.00003 -0.00201 0.00136 -0.00060 -0.01265 D34 3.13682 -0.00005 -0.00282 -0.00063 -0.00345 3.13337 D35 3.12817 0.00000 -0.00376 0.00295 -0.00075 3.12742 D36 -0.00615 -0.00003 -0.00457 0.00096 -0.00360 -0.00975 D37 0.29517 0.00007 0.06746 0.01494 0.08259 0.37776 D38 2.25644 0.00060 0.08051 0.01477 0.09571 2.35215 D39 2.46167 0.00007 0.07765 0.01348 0.09123 2.55290 D40 -1.86024 0.00060 0.09070 0.01331 0.10436 -1.75589 D41 -1.85598 0.00012 0.07971 0.01377 0.09296 -1.76302 D42 0.10529 0.00065 0.09276 0.01360 0.10608 0.21137 D43 -1.14204 0.00001 0.03231 0.00917 0.04095 -1.10109 D44 1.02096 -0.00028 0.03134 0.00844 0.03969 1.06065 D45 3.04258 -0.00028 0.02780 0.00945 0.03711 3.07969 D46 0.56839 -0.00019 -0.06357 -0.01585 -0.07920 0.48918 D47 -1.34070 0.00067 -0.05698 -0.01674 -0.07399 -1.41469 Item Value Threshold Converged? Maximum Force 0.004299 0.000450 NO RMS Force 0.000636 0.000300 NO Maximum Displacement 0.210623 0.001800 NO RMS Displacement 0.035993 0.001200 NO Predicted change in Energy=-1.190249D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.737486 -1.147390 -0.339104 2 6 0 -5.342309 -1.170895 -0.356151 3 6 0 -4.608650 -0.007136 -0.065472 4 6 0 -5.297177 1.187454 0.221619 5 6 0 -6.698534 1.202561 0.236035 6 6 0 -7.417907 0.037644 -0.035848 7 1 0 -2.724625 -0.927939 -0.582006 8 1 0 -7.298407 -2.054452 -0.560763 9 1 0 -4.821346 -2.097940 -0.588043 10 6 0 -3.125296 -0.061408 -0.022956 11 6 0 -4.518681 2.449072 0.465585 12 1 0 -7.229348 2.127618 0.458960 13 1 0 -8.506177 0.051687 -0.016139 14 1 0 -4.035305 2.463347 1.461549 15 8 0 -3.528619 2.597420 -0.555269 16 16 0 -2.304250 1.439309 -0.688153 17 8 0 -1.265563 1.730421 0.301150 18 1 0 -5.129674 3.368270 0.350986 19 1 0 -2.785945 -0.218754 1.025492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395479 0.000000 3 C 2.430431 1.406089 0.000000 4 C 2.800070 2.428511 1.408380 0.000000 5 C 2.419622 2.797021 2.433493 1.401512 0.000000 6 C 1.399729 2.423071 2.809770 2.426077 1.395869 7 H 4.026192 2.638619 2.159685 3.426182 4.582595 8 H 1.089278 2.156121 3.416374 3.889344 3.406299 9 H 2.153395 1.088388 2.165591 3.416984 3.885389 10 C 3.785132 2.501425 1.484955 2.517248 3.799042 11 C 4.301762 3.802338 2.514572 1.502417 2.521555 12 H 3.406539 3.886581 3.420564 2.161833 1.089582 13 H 2.161102 3.408868 3.898283 3.412356 2.157702 14 H 4.856084 4.268491 2.960372 2.181204 3.191278 15 O 4.936310 4.186803 2.861831 2.391518 3.552485 16 S 5.144553 4.019103 2.791092 3.138268 4.496654 17 O 6.215598 5.046735 3.785465 4.068790 5.458942 18 H 4.842775 4.598835 3.440678 2.191062 2.676720 19 H 4.282426 3.057860 2.134770 2.988298 4.236949 6 7 8 9 10 6 C 0.000000 7 H 4.822607 0.000000 8 H 2.160251 4.710517 0.000000 9 H 3.407018 2.401079 2.477593 0.000000 10 C 4.293773 1.106323 4.655783 2.709866 0.000000 11 C 3.804200 3.964881 5.390918 4.677292 2.912508 12 H 2.156010 5.541892 4.305150 4.974940 4.676250 13 H 1.088539 5.891199 2.488202 4.304179 5.382074 14 H 4.423599 4.170710 5.928583 5.062018 3.066963 15 O 4.684956 3.615975 5.987591 4.870177 2.741422 16 S 5.342252 2.406625 6.096244 4.342571 1.835417 17 O 6.389867 3.158433 7.173797 5.300057 2.602749 18 H 4.059399 5.011202 5.911058 5.554844 3.989994 19 H 4.758914 1.758054 5.123310 3.205884 1.113176 11 12 13 14 15 11 C 0.000000 12 H 2.729669 0.000000 13 H 4.677568 2.483043 0.000000 14 H 1.107158 3.364492 5.290403 0.000000 15 O 1.429815 3.865846 5.616716 2.083809 0.000000 16 S 2.693406 5.103550 6.390696 2.943879 1.690550 17 O 3.335607 5.979080 7.439443 3.091145 2.570324 18 H 1.109672 2.441210 4.747133 1.802742 1.994714 19 H 3.230041 5.056704 5.820584 2.990772 3.313791 16 17 18 19 16 S 0.000000 17 O 1.463673 0.000000 18 H 3.575433 4.197188 0.000000 19 H 2.432649 2.575949 4.337600 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 3.002752 -0.927303 0.151534 2 6 0 1.729096 -1.487595 0.045538 3 6 0 0.605171 -0.665222 -0.148325 4 6 0 0.776304 0.731247 -0.212521 5 6 0 2.058871 1.285861 -0.104523 6 6 0 3.170617 0.459895 0.069403 7 1 0 -0.778513 -2.308112 0.076554 8 1 0 3.868867 -1.571704 0.296859 9 1 0 1.608328 -2.567599 0.105486 10 6 0 -0.735870 -1.278046 -0.324813 11 6 0 -0.428522 1.618082 -0.350991 12 1 0 2.189236 2.366436 -0.155039 13 1 0 4.165955 0.894037 0.145176 14 1 0 -0.852054 1.601603 -1.373805 15 8 0 -1.423923 1.212289 0.591815 16 16 0 -2.097846 -0.332740 0.462698 17 8 0 -3.140765 -0.311845 -0.564054 18 1 0 -0.231099 2.671168 -0.062194 19 1 0 -0.958193 -1.387065 -1.410100 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4198145 0.6882642 0.5665704 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 341.0186308034 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\tutorial 3-opt+freqnaphthalene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001041 -0.000622 0.001912 Ang= 0.26 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) = -0.788935008325E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 0.9977 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 0.000056047 0.000139885 0.000027587 2 6 -0.000071795 0.000240944 0.000021056 3 6 -0.000087756 0.000079688 -0.000061459 4 6 -0.000051912 -0.000438581 -0.000079356 5 6 0.000278678 -0.000031819 -0.000038061 6 6 0.000072479 -0.000126272 0.000059518 7 1 0.000163461 -0.000122758 -0.000010084 8 1 0.000016189 0.000032608 0.000020802 9 1 0.000007542 0.000017402 0.000013697 10 6 -0.001103504 -0.000725083 0.000503015 11 6 -0.000382244 0.000185177 0.000608187 12 1 0.000002533 -0.000023203 -0.000057749 13 1 0.000061804 0.000008844 -0.000062767 14 1 0.000083081 -0.000163198 0.000088291 15 8 0.002900173 -0.002691993 -0.001061281 16 16 -0.002979843 0.003782047 -0.000901948 17 8 0.000910930 -0.000051182 0.000764699 18 1 0.000094618 -0.000145799 -0.000002480 19 1 0.000029516 0.000033292 0.000168333 ------------------------------------------------------------------- Cartesian Forces: Max 0.003782047 RMS 0.000891617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003683763 RMS 0.000431706 Search for a local minimum. Step number 21 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 DE= -1.62D-04 DEPred=-1.19D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 4.0363D+00 9.1396D-01 Trust test= 1.36D+00 RLast= 3.05D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00070 0.00503 0.00818 0.01321 0.01432 Eigenvalues --- 0.01963 0.02005 0.02130 0.02158 0.02187 Eigenvalues --- 0.02288 0.04450 0.06274 0.06751 0.07387 Eigenvalues --- 0.07764 0.09482 0.11543 0.11971 0.12881 Eigenvalues --- 0.13227 0.15927 0.16001 0.16024 0.16075 Eigenvalues --- 0.19179 0.20958 0.22004 0.22423 0.23166 Eigenvalues --- 0.24331 0.29408 0.31995 0.33664 0.33683 Eigenvalues --- 0.33711 0.33772 0.34851 0.35570 0.36647 Eigenvalues --- 0.37683 0.40113 0.41479 0.43735 0.46751 Eigenvalues --- 0.47742 0.48862 0.53082 0.59269 0.89118 Eigenvalues --- 1.26231 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.85832190D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.68244 1.85433 -3.91266 2.18704 0.18885 Iteration 1 RMS(Cart)= 0.00632538 RMS(Int)= 0.00074100 Iteration 2 RMS(Cart)= 0.00003515 RMS(Int)= 0.00074028 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00074028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63707 -0.00019 -0.00157 0.00102 -0.00067 2.63641 R2 2.64511 -0.00023 0.00021 0.00068 0.00058 2.64569 R3 2.05844 -0.00004 -0.00003 0.00020 0.00017 2.05861 R4 2.65712 -0.00027 0.00010 0.00004 0.00033 2.65745 R5 2.05675 -0.00001 0.00002 0.00007 0.00009 2.05684 R6 2.66145 -0.00071 -0.00101 0.00026 -0.00026 2.66120 R7 2.80616 -0.00048 -0.00016 -0.00085 -0.00039 2.80577 R8 2.64847 -0.00030 0.00033 -0.00029 0.00015 2.64863 R9 2.83916 -0.00001 0.00075 -0.00086 -0.00057 2.83859 R10 2.63781 -0.00008 -0.00168 0.00114 -0.00073 2.63708 R11 2.05901 -0.00003 0.00017 -0.00003 0.00014 2.05915 R12 2.05704 -0.00006 0.00003 0.00014 0.00017 2.05721 R13 2.09065 0.00016 -0.00311 0.00079 -0.00232 2.08833 R14 3.46844 0.00125 -0.00232 0.00110 -0.00065 3.46778 R15 2.10360 0.00016 0.00027 0.00026 0.00053 2.10413 R16 2.09223 0.00011 0.00034 0.00004 0.00037 2.09260 R17 2.70196 0.00074 -0.00100 0.00164 -0.00004 2.70192 R18 2.09698 -0.00017 -0.00003 -0.00064 -0.00067 2.09631 R19 3.19468 -0.00368 -0.00534 -0.00170 -0.00737 3.18730 R20 2.76594 0.00115 0.00296 0.00048 0.00345 2.76939 A1 2.09776 -0.00006 0.00006 0.00010 0.00013 2.09789 A2 2.09246 0.00004 0.00057 -0.00019 0.00040 2.09286 A3 2.09296 0.00002 -0.00063 0.00008 -0.00053 2.09244 A4 2.10040 -0.00003 0.00009 -0.00060 -0.00004 2.10036 A5 2.08921 0.00003 0.00051 0.00030 0.00058 2.08978 A6 2.09354 0.00000 -0.00060 0.00029 -0.00054 2.09301 A7 2.08183 0.00012 -0.00012 0.00045 -0.00021 2.08162 A8 2.09080 0.00021 -0.00046 0.00322 0.00088 2.09168 A9 2.11007 -0.00033 0.00068 -0.00373 -0.00063 2.10944 A10 2.09447 0.00005 -0.00015 0.00052 0.00029 2.09476 A11 2.08523 -0.00012 -0.00038 -0.00282 -0.00176 2.08347 A12 2.10294 0.00007 0.00046 0.00234 0.00149 2.10443 A13 2.09937 -0.00002 0.00013 -0.00059 -0.00014 2.09923 A14 2.09252 0.00003 -0.00169 0.00080 -0.00105 2.09147 A15 2.09130 0.00000 0.00156 -0.00021 0.00119 2.09248 A16 2.09234 -0.00005 -0.00006 0.00015 -0.00002 2.09232 A17 2.09536 0.00002 -0.00083 0.00017 -0.00060 2.09475 A18 2.09548 0.00003 0.00089 -0.00032 0.00062 2.09610 A19 1.95620 0.00002 0.00257 0.00092 0.00245 1.95865 A20 1.98952 -0.00007 -0.00207 -0.00319 -0.00167 1.98785 A21 1.91416 0.00009 -0.00144 0.00137 -0.00117 1.91299 A22 1.87054 0.00000 0.00359 0.00064 0.00281 1.87335 A23 1.82846 -0.00002 0.00045 -0.00052 0.00035 1.82881 A24 1.89711 -0.00001 -0.00281 0.00100 -0.00271 1.89440 A25 1.96397 -0.00002 -0.00116 -0.00048 -0.00144 1.96253 A26 1.90708 0.00013 0.00166 -0.00316 -0.00117 1.90591 A27 1.97525 -0.00013 0.00122 0.00075 0.00162 1.97687 A28 1.91624 -0.00002 -0.00036 0.00099 0.00071 1.91696 A29 1.89928 0.00009 -0.00190 0.00185 -0.00002 1.89926 A30 1.79424 -0.00004 0.00070 0.00012 0.00049 1.79473 A31 2.07892 0.00013 0.00394 -0.00162 0.00391 2.08283 A32 1.77998 0.00012 -0.00289 -0.00171 -0.00092 1.77906 A33 1.80813 -0.00028 -0.00459 -0.00012 -0.00530 1.80283 A34 1.90136 0.00015 0.00872 -0.00073 0.00726 1.90862 D1 0.00325 0.00001 -0.00053 0.00035 -0.00022 0.00302 D2 3.13620 0.00001 -0.00010 -0.00037 -0.00050 3.13570 D3 -3.13647 -0.00001 -0.00267 0.00128 -0.00142 -3.13789 D4 -0.00351 0.00000 -0.00225 0.00056 -0.00170 -0.00521 D5 0.01213 -0.00001 0.00155 -0.00131 0.00024 0.01237 D6 -3.13388 -0.00005 0.00119 -0.00076 0.00045 -3.13343 D7 -3.13134 0.00000 0.00370 -0.00224 0.00143 -3.12990 D8 0.00584 -0.00003 0.00334 -0.00169 0.00165 0.00748 D9 -0.01792 0.00001 -0.00088 0.00132 0.00051 -0.01741 D10 3.09036 0.00003 0.00292 -0.00090 0.00196 3.09232 D11 3.13233 0.00001 -0.00131 0.00204 0.00078 3.13311 D12 -0.04258 0.00002 0.00249 -0.00018 0.00223 -0.04035 D13 0.01736 -0.00003 0.00127 -0.00203 -0.00081 0.01655 D14 -3.08883 -0.00001 0.00221 -0.00355 -0.00140 -3.09023 D15 -3.09054 -0.00006 -0.00269 0.00008 -0.00230 -3.09284 D16 0.08646 -0.00004 -0.00175 -0.00144 -0.00289 0.08356 D17 0.36719 0.00001 0.00193 -0.01276 -0.01125 0.35594 D18 2.49580 -0.00003 0.00720 -0.01361 -0.00686 2.48894 D19 -1.65596 -0.00002 0.00072 -0.01352 -0.01241 -1.66836 D20 -2.80826 0.00004 0.00587 -0.01494 -0.00977 -2.81803 D21 -0.67966 -0.00001 0.01114 -0.01578 -0.00538 -0.68504 D22 1.45177 0.00000 0.00466 -0.01569 -0.01093 1.44085 D23 -0.00217 0.00003 -0.00024 0.00110 0.00082 -0.00135 D24 3.14095 0.00005 0.00129 0.00026 0.00150 -3.14074 D25 3.10365 0.00001 -0.00133 0.00253 0.00136 3.10501 D26 -0.03642 0.00002 0.00020 0.00169 0.00204 -0.03438 D27 -1.30962 -0.00001 -0.01007 0.01397 0.00393 -1.30569 D28 0.82371 0.00003 -0.01016 0.01266 0.00304 0.82675 D29 2.81145 -0.00001 -0.00759 0.01127 0.00383 2.81528 D30 1.86756 0.00001 -0.00905 0.01248 0.00335 1.87091 D31 -2.28230 0.00005 -0.00914 0.01117 0.00246 -2.27984 D32 -0.29456 0.00001 -0.00657 0.00978 0.00326 -0.29130 D33 -0.01265 -0.00001 -0.00117 0.00058 -0.00054 -0.01318 D34 3.13337 0.00003 -0.00079 0.00004 -0.00075 3.13262 D35 3.12742 -0.00003 -0.00270 0.00142 -0.00121 3.12621 D36 -0.00975 0.00001 -0.00232 0.00087 -0.00142 -0.01117 D37 0.37776 0.00010 -0.00911 0.01948 0.01055 0.38831 D38 2.35215 0.00021 -0.00223 0.01805 0.01630 2.36845 D39 2.55290 0.00007 -0.00435 0.01897 0.01470 2.56760 D40 -1.75589 0.00018 0.00252 0.01753 0.02045 -1.73544 D41 -1.76302 0.00004 -0.00333 0.01915 0.01520 -1.74782 D42 0.21137 0.00015 0.00354 0.01772 0.02095 0.23232 D43 -1.10109 -0.00028 0.00811 -0.00496 0.00247 -1.09861 D44 1.06065 -0.00024 0.00751 -0.00701 0.00036 1.06101 D45 3.07969 -0.00016 0.00554 -0.00441 0.00088 3.08058 D46 0.48918 -0.00001 0.00098 -0.01024 -0.00900 0.48018 D47 -1.41469 0.00019 0.00428 -0.00911 -0.00519 -1.41988 Item Value Threshold Converged? Maximum Force 0.003684 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.031455 0.001800 NO RMS Displacement 0.006338 0.001200 NO Predicted change in Energy=-2.731073D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.737069 -1.147398 -0.340852 2 6 0 -5.342216 -1.170603 -0.355817 3 6 0 -4.609197 -0.006541 -0.063895 4 6 0 -5.298652 1.187444 0.222816 5 6 0 -6.700113 1.202378 0.234798 6 6 0 -7.418497 0.037574 -0.038194 7 1 0 -2.722367 -0.928557 -0.570436 8 1 0 -7.297898 -2.054092 -0.564692 9 1 0 -4.820139 -2.097327 -0.586702 10 6 0 -3.125972 -0.058603 -0.021328 11 6 0 -4.518974 2.447447 0.469479 12 1 0 -7.230472 2.128137 0.456245 13 1 0 -8.506896 0.050510 -0.019886 14 1 0 -4.034762 2.456890 1.465315 15 8 0 -3.529918 2.596033 -0.552288 16 16 0 -2.309910 1.440277 -0.695783 17 8 0 -1.257304 1.720874 0.284505 18 1 0 -5.127730 3.368183 0.358818 19 1 0 -2.787214 -0.203735 1.029368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395127 0.000000 3 C 2.430247 1.406263 0.000000 4 C 2.799688 2.428394 1.408244 0.000000 5 C 2.419542 2.797097 2.433646 1.401592 0.000000 6 C 1.400037 2.423122 2.809764 2.425710 1.395481 7 H 4.027212 2.639745 2.160283 3.426945 4.583857 8 H 1.089370 2.156125 3.416486 3.889050 3.406043 9 H 2.153469 1.088435 2.165458 3.416726 3.885514 10 C 3.785181 2.502032 1.484749 2.516501 3.798705 11 C 4.301104 3.801201 2.512904 1.502115 2.522427 12 H 3.407043 3.886727 3.420304 2.161324 1.089656 13 H 2.161085 3.408689 3.898365 3.412382 2.157806 14 H 4.853410 4.264348 2.955833 2.180072 3.192502 15 O 4.933944 4.184563 2.859504 2.390257 3.551326 16 S 5.140212 4.015862 2.789137 3.136930 4.494047 17 O 6.216582 5.045509 3.786890 4.076868 5.467677 18 H 4.844583 4.599705 3.440397 2.191651 2.679269 19 H 4.285949 3.062941 2.133947 2.982150 4.233116 6 7 8 9 10 6 C 0.000000 7 H 4.823933 0.000000 8 H 2.160281 4.711937 0.000000 9 H 3.407364 2.401444 2.478234 0.000000 10 C 4.293636 1.105095 4.656414 2.710395 0.000000 11 C 3.804268 3.963158 5.390342 4.675595 2.908889 12 H 2.156450 5.542605 4.305567 4.975138 4.675129 13 H 1.088629 5.892576 2.487537 4.304261 5.382030 14 H 4.423041 4.162681 5.926039 5.056529 3.060018 15 O 4.683060 3.615965 5.985106 4.867595 2.737186 16 S 5.338320 2.407739 6.091620 4.339100 1.835072 17 O 6.395150 3.145921 7.173583 5.294474 2.598460 18 H 4.061797 5.011114 5.913000 5.555216 3.986780 19 H 4.758855 1.757540 5.129437 3.214056 1.113455 11 12 13 14 15 11 C 0.000000 12 H 2.730266 0.000000 13 H 4.678494 2.484451 0.000000 14 H 1.107357 3.367322 5.291168 0.000000 15 O 1.429796 3.863957 5.615465 2.084454 0.000000 16 S 2.692989 5.100221 6.386777 2.946007 1.686648 17 O 3.346733 5.989499 7.445761 3.106495 2.575054 18 H 1.109317 2.443099 4.750699 1.802601 1.994827 19 H 3.215778 5.050607 5.820681 2.970748 3.300294 16 17 18 19 16 S 0.000000 17 O 1.465496 0.000000 18 H 3.573390 4.207060 0.000000 19 H 2.430378 2.568962 4.322759 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 3.000200 -0.930960 0.153739 2 6 0 1.726200 -1.488863 0.043975 3 6 0 0.604021 -0.664240 -0.151692 4 6 0 0.778046 0.731803 -0.214372 5 6 0 2.061281 1.284241 -0.102197 6 6 0 3.170819 0.456318 0.073409 7 1 0 -0.783783 -2.306158 0.060272 8 1 0 3.865060 -1.576584 0.301771 9 1 0 1.602898 -2.568733 0.102004 10 6 0 -0.738335 -1.273200 -0.329815 11 6 0 -0.425898 1.618738 -0.356543 12 1 0 2.192315 2.364918 -0.150320 13 1 0 4.167126 0.887986 0.151819 14 1 0 -0.847203 1.598746 -1.380428 15 8 0 -1.422035 1.214004 0.585912 16 16 0 -2.094950 -0.327952 0.466169 17 8 0 -3.145642 -0.321379 -0.555438 18 1 0 -0.230030 2.672544 -0.070686 19 1 0 -0.963778 -1.369502 -1.415948 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4209427 0.6883991 0.5667090 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 341.0460630181 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\tutorial 3-opt+freqnaphthalene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000380 -0.000114 0.000393 Ang= 0.06 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) = -0.789231362779E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 0.9977 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 -0.000194528 0.000193037 -0.000012180 2 6 0.000170767 0.000230341 0.000041091 3 6 -0.000263722 -0.000178597 -0.000295750 4 6 -0.000074304 -0.000542827 -0.000070661 5 6 0.000409954 0.000259675 0.000006857 6 6 -0.000039631 -0.000368878 0.000006207 7 1 0.000293426 -0.000468678 -0.000299538 8 1 0.000055427 0.000036925 0.000081610 9 1 -0.000025582 0.000017209 -0.000016582 10 6 -0.001518990 -0.000470682 0.001133987 11 6 -0.000443035 0.000111356 0.000965504 12 1 -0.000068863 -0.000103267 -0.000030966 13 1 0.000103988 0.000052584 -0.000077548 14 1 0.000134151 -0.000068283 -0.000007389 15 8 0.002484465 -0.001654207 -0.001047498 16 16 -0.000882449 0.003137879 -0.000217425 17 8 -0.000242000 0.000061370 -0.000268292 18 1 -0.000004945 -0.000078855 -0.000059682 19 1 0.000105872 -0.000166102 0.000168253 ------------------------------------------------------------------- Cartesian Forces: Max 0.003137879 RMS 0.000692546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002666689 RMS 0.000358620 Search for a local minimum. Step number 22 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 DE= -2.96D-05 DEPred=-2.73D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 5.20D-02 DXNew= 4.0363D+00 1.5587D-01 Trust test= 1.09D+00 RLast= 5.20D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00077 0.00504 0.00817 0.01319 0.01433 Eigenvalues --- 0.01963 0.02005 0.02130 0.02164 0.02192 Eigenvalues --- 0.02289 0.04380 0.06172 0.06688 0.07400 Eigenvalues --- 0.07638 0.09366 0.11519 0.12020 0.12707 Eigenvalues --- 0.12941 0.15953 0.16001 0.16025 0.16080 Eigenvalues --- 0.19173 0.20979 0.22004 0.22419 0.23355 Eigenvalues --- 0.24332 0.29298 0.31973 0.33663 0.33683 Eigenvalues --- 0.33702 0.33773 0.34611 0.35441 0.36659 Eigenvalues --- 0.37691 0.40087 0.41291 0.43736 0.46599 Eigenvalues --- 0.47322 0.48848 0.52606 0.58395 0.85529 Eigenvalues --- 1.31793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.57491640D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.08510 -1.38806 0.53900 -0.19392 -0.04211 Iteration 1 RMS(Cart)= 0.01544279 RMS(Int)= 0.00025819 Iteration 2 RMS(Cart)= 0.00017465 RMS(Int)= 0.00022051 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00022051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63641 -0.00001 -0.00027 0.00034 0.00010 2.63651 R2 2.64569 -0.00028 -0.00010 0.00007 0.00006 2.64575 R3 2.05861 -0.00008 0.00005 -0.00008 -0.00003 2.05858 R4 2.65745 -0.00029 -0.00025 -0.00046 -0.00076 2.65669 R5 2.05684 -0.00002 -0.00002 -0.00006 -0.00008 2.05677 R6 2.66120 -0.00049 -0.00033 0.00012 -0.00030 2.66090 R7 2.80577 -0.00033 -0.00015 -0.00123 -0.00154 2.80423 R8 2.64863 -0.00026 -0.00045 -0.00023 -0.00071 2.64791 R9 2.83859 0.00028 -0.00053 0.00136 0.00098 2.83957 R10 2.63708 0.00011 -0.00027 0.00049 0.00027 2.63734 R11 2.05915 -0.00006 0.00001 -0.00011 -0.00010 2.05905 R12 2.05721 -0.00010 0.00005 -0.00013 -0.00007 2.05714 R13 2.08833 0.00062 -0.00129 0.00117 -0.00012 2.08820 R14 3.46778 0.00173 -0.00006 0.00139 0.00115 3.46893 R15 2.10413 0.00021 0.00014 0.00027 0.00041 2.10453 R16 2.09260 0.00005 -0.00016 -0.00007 -0.00023 2.09237 R17 2.70192 0.00099 0.00035 0.00185 0.00238 2.70430 R18 2.09631 -0.00006 -0.00035 -0.00007 -0.00042 2.09588 R19 3.18730 -0.00267 -0.00248 -0.00199 -0.00442 3.18288 R20 2.76939 -0.00034 0.00156 -0.00017 0.00139 2.77078 A1 2.09789 -0.00005 0.00016 0.00010 0.00027 2.09816 A2 2.09286 0.00001 0.00003 -0.00016 -0.00014 2.09273 A3 2.09244 0.00005 -0.00019 0.00006 -0.00013 2.09230 A4 2.10036 -0.00005 -0.00031 -0.00047 -0.00091 2.09945 A5 2.08978 0.00001 0.00019 0.00020 0.00046 2.09024 A6 2.09301 0.00004 0.00011 0.00027 0.00045 2.09345 A7 2.08162 0.00016 0.00008 0.00056 0.00078 2.08240 A8 2.09168 0.00024 0.00190 0.00197 0.00439 2.09606 A9 2.10944 -0.00040 -0.00194 -0.00260 -0.00521 2.10424 A10 2.09476 -0.00001 0.00030 0.00003 0.00034 2.09510 A11 2.08347 0.00006 -0.00277 -0.00088 -0.00404 2.07943 A12 2.10443 -0.00005 0.00242 0.00079 0.00357 2.10800 A13 2.09923 -0.00003 -0.00032 -0.00037 -0.00077 2.09845 A14 2.09147 0.00013 -0.00030 0.00070 0.00044 2.09191 A15 2.09248 -0.00010 0.00062 -0.00033 0.00033 2.09281 A16 2.09232 -0.00002 0.00009 0.00018 0.00030 2.09263 A17 2.09475 0.00005 -0.00024 0.00011 -0.00014 2.09461 A18 2.09610 -0.00002 0.00014 -0.00029 -0.00016 2.09594 A19 1.95865 0.00001 0.00221 0.00027 0.00282 1.96147 A20 1.98785 -0.00003 -0.00211 -0.00172 -0.00486 1.98299 A21 1.91299 0.00006 -0.00056 0.00154 0.00124 1.91423 A22 1.87335 -0.00009 0.00140 -0.00024 0.00159 1.87494 A23 1.82881 -0.00006 -0.00017 -0.00098 -0.00128 1.82752 A24 1.89440 0.00010 -0.00068 0.00120 0.00074 1.89515 A25 1.96253 0.00011 0.00017 0.00031 0.00041 1.96294 A26 1.90591 0.00008 -0.00302 -0.00059 -0.00374 1.90217 A27 1.97687 -0.00017 0.00162 -0.00017 0.00157 1.97844 A28 1.91696 -0.00004 0.00093 -0.00052 0.00040 1.91735 A29 1.89926 0.00009 -0.00024 0.00075 0.00050 1.89976 A30 1.79473 -0.00007 0.00058 0.00019 0.00087 1.79559 A31 2.08283 -0.00003 0.00010 0.00067 0.00021 2.08304 A32 1.77906 0.00006 -0.00101 -0.00093 -0.00314 1.77592 A33 1.80283 0.00017 -0.00305 0.00039 -0.00246 1.80037 A34 1.90862 -0.00015 0.00257 -0.00007 0.00274 1.91136 D1 0.00302 0.00000 0.00031 0.00005 0.00037 0.00340 D2 3.13570 0.00000 0.00019 -0.00007 0.00012 3.13583 D3 -3.13789 0.00002 -0.00076 0.00112 0.00036 -3.13753 D4 -0.00521 0.00001 -0.00089 0.00100 0.00011 -0.00510 D5 0.01237 -0.00001 0.00026 -0.00061 -0.00035 0.01202 D6 -3.13343 -0.00004 -0.00033 -0.00066 -0.00100 -3.13443 D7 -3.12990 -0.00003 0.00133 -0.00168 -0.00034 -3.13024 D8 0.00748 -0.00006 0.00074 -0.00173 -0.00098 0.00650 D9 -0.01741 0.00000 -0.00045 0.00092 0.00045 -0.01695 D10 3.09232 -0.00005 0.00072 -0.00169 -0.00094 3.09138 D11 3.13311 0.00001 -0.00032 0.00104 0.00070 3.13382 D12 -0.04035 -0.00004 0.00085 -0.00157 -0.00069 -0.04103 D13 0.01655 -0.00001 0.00002 -0.00133 -0.00131 0.01525 D14 -3.09023 0.00002 0.00176 0.00082 0.00259 -3.08764 D15 -3.09284 0.00003 -0.00123 0.00122 -0.00009 -3.09293 D16 0.08356 0.00006 0.00052 0.00337 0.00381 0.08738 D17 0.35594 0.00004 -0.01756 -0.00806 -0.02550 0.33044 D18 2.48894 -0.00009 -0.01554 -0.00948 -0.02490 2.46404 D19 -1.66836 0.00007 -0.01830 -0.00798 -0.02639 -1.69475 D20 -2.81803 0.00000 -0.01634 -0.01065 -0.02680 -2.84483 D21 -0.68504 -0.00013 -0.01432 -0.01207 -0.02620 -0.71124 D22 1.44085 0.00003 -0.01708 -0.01057 -0.02768 1.41316 D23 -0.00135 0.00000 0.00055 0.00079 0.00135 0.00000 D24 -3.14074 0.00002 0.00134 0.00060 0.00195 -3.13879 D25 3.10501 -0.00002 -0.00129 -0.00142 -0.00276 3.10224 D26 -0.03438 -0.00001 -0.00051 -0.00162 -0.00217 -0.03655 D27 -1.30569 0.00004 0.01011 0.00292 0.01303 -1.29266 D28 0.82675 0.00012 0.00927 0.00205 0.01117 0.83792 D29 2.81528 -0.00002 0.00903 0.00181 0.01080 2.82608 D30 1.87091 0.00007 0.01190 0.00510 0.01703 1.88794 D31 -2.27984 0.00014 0.01105 0.00423 0.01517 -2.26467 D32 -0.29130 0.00001 0.01081 0.00399 0.01479 -0.27651 D33 -0.01318 0.00000 -0.00069 0.00019 -0.00052 -0.01370 D34 3.13262 0.00004 -0.00010 0.00024 0.00013 3.13276 D35 3.12621 -0.00001 -0.00147 0.00039 -0.00111 3.12510 D36 -0.01117 0.00002 -0.00089 0.00044 -0.00046 -0.01163 D37 0.38831 0.00015 0.01584 0.01368 0.02946 0.41777 D38 2.36845 0.00006 0.01724 0.01342 0.03052 2.39897 D39 2.56760 0.00008 0.01834 0.01267 0.03095 2.59855 D40 -1.73544 -0.00001 0.01973 0.01240 0.03201 -1.70343 D41 -1.74782 0.00001 0.01847 0.01198 0.03061 -1.71722 D42 0.23232 -0.00008 0.01987 0.01172 0.03166 0.26399 D43 -1.09861 -0.00027 -0.00532 0.00206 -0.00303 -1.10164 D44 1.06101 -0.00011 -0.00650 0.00171 -0.00473 1.05627 D45 3.08058 -0.00007 -0.00609 0.00244 -0.00356 3.07702 D46 0.48018 0.00004 -0.00705 -0.00910 -0.01627 0.46391 D47 -1.41988 -0.00012 -0.00410 -0.00910 -0.01308 -1.43296 Item Value Threshold Converged? Maximum Force 0.002667 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.080768 0.001800 NO RMS Displacement 0.015474 0.001200 NO Predicted change in Energy=-1.418267D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.737362 -1.146589 -0.348407 2 6 0 -5.342425 -1.170682 -0.358401 3 6 0 -4.610999 -0.007779 -0.059877 4 6 0 -5.300782 1.185357 0.228799 5 6 0 -6.701888 1.201717 0.234803 6 6 0 -7.419442 0.037791 -0.044757 7 1 0 -2.716555 -0.933427 -0.535609 8 1 0 -7.297839 -2.052303 -0.576971 9 1 0 -4.819706 -2.096773 -0.590178 10 6 0 -3.128638 -0.053581 -0.009157 11 6 0 -4.516024 2.442238 0.478432 12 1 0 -7.232635 2.127252 0.456007 13 1 0 -8.507868 0.051197 -0.031363 14 1 0 -4.021059 2.442376 1.468875 15 8 0 -3.536864 2.592611 -0.554309 16 16 0 -2.322253 1.436835 -0.714936 17 8 0 -1.247684 1.719436 0.241764 18 1 0 -5.122258 3.365827 0.380709 19 1 0 -2.793022 -0.172615 1.046047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395181 0.000000 3 C 2.429312 1.405860 0.000000 4 C 2.799089 2.428468 1.408087 0.000000 5 C 2.419903 2.797911 2.433421 1.401215 0.000000 6 C 1.400069 2.423382 2.808854 2.424966 1.395622 7 H 4.030803 2.642515 2.161496 3.428089 4.586421 8 H 1.089355 2.156078 3.415636 3.888437 3.406285 9 H 2.153766 1.088394 2.165335 3.416802 3.886289 10 C 3.785848 2.504144 1.483935 2.511932 3.795182 11 C 4.300893 3.799528 2.510255 1.502635 2.525123 12 H 3.407405 3.887483 3.420156 2.161214 1.089604 13 H 2.160995 3.408808 3.897420 3.411657 2.157801 14 H 4.854016 4.259005 2.947604 2.180728 3.201408 15 O 4.926175 4.178613 2.856617 2.388520 3.546077 16 S 5.128509 4.005958 2.784667 3.134567 4.487593 17 O 6.220848 5.047759 3.792907 4.088155 5.478724 18 H 4.847893 4.601595 3.440454 2.193034 2.683262 19 H 4.295456 3.077022 2.134310 2.966622 4.222102 6 7 8 9 10 6 C 0.000000 7 H 4.827147 0.000000 8 H 2.160216 4.716117 0.000000 9 H 3.407708 2.404080 2.478567 0.000000 10 C 4.291925 1.105030 4.658276 2.715130 0.000000 11 C 3.805907 3.957459 5.390108 4.672983 2.896842 12 H 2.156735 5.544911 4.305807 4.975853 4.670675 13 H 1.088591 5.896020 2.487282 4.304485 5.380296 14 H 4.429685 4.137116 5.926627 5.047911 3.034929 15 O 4.675592 3.620249 5.976677 4.861821 2.732430 16 S 5.328020 2.409517 6.078616 4.328883 1.835680 17 O 6.403172 3.130426 7.176399 5.292912 2.597025 18 H 4.066190 5.011051 5.916624 5.556453 3.977294 19 H 4.757929 1.756792 5.144005 3.238374 1.113671 11 12 13 14 15 11 C 0.000000 12 H 2.734903 0.000000 13 H 4.681002 2.484703 0.000000 14 H 1.107234 3.382222 5.300934 0.000000 15 O 1.431056 3.859537 5.607418 2.085734 0.000000 16 S 2.692135 5.095060 6.375664 2.943821 1.684309 17 O 3.355667 6.002654 7.454387 3.117700 2.576142 18 H 1.109093 2.448149 4.755937 1.802638 1.996396 19 H 3.182512 5.034651 5.819826 2.919767 3.280384 16 17 18 19 16 S 0.000000 17 O 1.466232 0.000000 18 H 3.572321 4.212153 0.000000 19 H 2.431670 2.571925 4.288192 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 2.995899 -0.934411 0.161795 2 6 0 1.721945 -1.490442 0.041800 3 6 0 0.603521 -0.663272 -0.161571 4 6 0 0.780202 0.732372 -0.222153 5 6 0 2.062732 1.283081 -0.098709 6 6 0 3.169382 0.452719 0.084553 7 1 0 -0.791623 -2.305233 0.010478 8 1 0 3.858644 -1.581520 0.315469 9 1 0 1.596232 -2.570112 0.097583 10 6 0 -0.740479 -1.262717 -0.352341 11 6 0 -0.425548 1.616905 -0.369395 12 1 0 2.195720 2.363615 -0.143407 13 1 0 4.165692 0.882559 0.171930 14 1 0 -0.850271 1.586655 -1.391483 15 8 0 -1.416913 1.214664 0.581035 16 16 0 -2.086990 -0.326816 0.472716 17 8 0 -3.156366 -0.326599 -0.530415 18 1 0 -0.232220 2.673424 -0.092848 19 1 0 -0.970017 -1.330251 -1.440006 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4235588 0.6888760 0.5674236 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 341.1076487844 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\tutorial 3-opt+freqnaphthalene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000255 -0.000345 0.000386 Ang= -0.07 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) = -0.789435872209E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9977 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 -0.000285509 0.000209157 -0.000012077 2 6 0.000199501 0.000128130 0.000040969 3 6 -0.000253807 -0.000406589 -0.000087321 4 6 -0.000058461 0.000134806 -0.000096653 5 6 0.000333413 0.000324017 0.000023217 6 6 -0.000030896 -0.000385348 -0.000027486 7 1 0.000229047 -0.000432092 -0.000301491 8 1 0.000042214 0.000025960 0.000068104 9 1 -0.000018304 0.000018328 -0.000030015 10 6 -0.001049289 -0.000869792 0.001051036 11 6 -0.000538192 -0.000049019 0.000614054 12 1 -0.000072459 -0.000100469 0.000004158 13 1 0.000080512 0.000047555 -0.000054190 14 1 0.000119058 -0.000012658 -0.000061505 15 8 0.001660980 -0.000917604 -0.000533470 16 16 0.000227828 0.002499115 0.000224286 17 8 -0.000696957 0.000084566 -0.000722487 18 1 0.000002227 -0.000144226 -0.000117607 19 1 0.000109095 -0.000153836 0.000018478 ------------------------------------------------------------------- Cartesian Forces: Max 0.002499115 RMS 0.000532330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001795361 RMS 0.000290405 Search for a local minimum. Step number 23 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 DE= -2.05D-05 DEPred=-1.42D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 4.0363D+00 3.2487D-01 Trust test= 1.44D+00 RLast= 1.08D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00103 0.00524 0.00826 0.01367 0.01434 Eigenvalues --- 0.01959 0.02006 0.02131 0.02166 0.02203 Eigenvalues --- 0.02290 0.04351 0.05897 0.06509 0.07163 Eigenvalues --- 0.07670 0.09090 0.11538 0.12085 0.12287 Eigenvalues --- 0.13110 0.15944 0.16002 0.16027 0.16099 Eigenvalues --- 0.19043 0.20920 0.22004 0.22386 0.23183 Eigenvalues --- 0.24329 0.26276 0.31990 0.33663 0.33680 Eigenvalues --- 0.33685 0.33761 0.34102 0.35527 0.36655 Eigenvalues --- 0.37852 0.39238 0.40328 0.42918 0.43946 Eigenvalues --- 0.46977 0.48821 0.51138 0.57104 0.78960 Eigenvalues --- 1.30458 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.07000383D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.44009 -1.06086 0.79170 -0.70199 0.53106 Iteration 1 RMS(Cart)= 0.01676918 RMS(Int)= 0.00055270 Iteration 2 RMS(Cart)= 0.00021502 RMS(Int)= 0.00052614 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00052614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63651 0.00012 -0.00005 -0.00014 -0.00027 2.63624 R2 2.64575 -0.00025 0.00021 -0.00079 -0.00078 2.64496 R3 2.05858 -0.00006 -0.00008 -0.00012 -0.00020 2.05838 R4 2.65669 -0.00018 0.00041 -0.00052 0.00001 2.65670 R5 2.05677 -0.00002 0.00010 -0.00012 -0.00002 2.05674 R6 2.66090 0.00008 -0.00039 0.00020 -0.00005 2.66084 R7 2.80423 0.00006 -0.00040 0.00074 0.00061 2.80484 R8 2.64791 -0.00018 0.00033 -0.00029 0.00012 2.64803 R9 2.83957 -0.00002 0.00075 -0.00097 -0.00058 2.83899 R10 2.63734 0.00015 0.00013 -0.00015 -0.00015 2.63720 R11 2.05905 -0.00005 -0.00001 -0.00012 -0.00013 2.05892 R12 2.05714 -0.00008 -0.00019 -0.00010 -0.00029 2.05685 R13 2.08820 0.00057 0.00168 0.00017 0.00185 2.09006 R14 3.46893 0.00180 0.00109 0.00106 0.00257 3.47150 R15 2.10453 0.00007 0.00069 -0.00069 -0.00001 2.10453 R16 2.09237 0.00000 0.00075 -0.00038 0.00038 2.09275 R17 2.70430 0.00060 0.00171 0.00017 0.00154 2.70584 R18 2.09588 -0.00011 -0.00062 0.00001 -0.00060 2.09528 R19 3.18288 -0.00165 -0.00497 -0.00176 -0.00676 3.17612 R20 2.77078 -0.00097 0.00058 -0.00046 0.00012 2.77090 A1 2.09816 0.00000 -0.00024 0.00010 -0.00019 2.09797 A2 2.09273 -0.00002 0.00013 -0.00010 0.00006 2.09278 A3 2.09230 0.00001 0.00011 0.00000 0.00013 2.09243 A4 2.09945 -0.00004 0.00056 -0.00010 0.00075 2.10021 A5 2.09024 0.00001 -0.00007 -0.00006 -0.00027 2.08997 A6 2.09345 0.00003 -0.00049 0.00016 -0.00047 2.09298 A7 2.08240 0.00006 -0.00037 0.00007 -0.00061 2.08179 A8 2.09606 0.00021 -0.00277 0.00044 -0.00350 2.09256 A9 2.10424 -0.00026 0.00312 -0.00039 0.00420 2.10844 A10 2.09510 -0.00003 -0.00001 -0.00018 -0.00023 2.09486 A11 2.07943 0.00017 0.00291 0.00021 0.00402 2.08345 A12 2.10800 -0.00014 -0.00285 -0.00004 -0.00373 2.10427 A13 2.09845 -0.00002 0.00036 -0.00005 0.00051 2.09897 A14 2.09191 0.00012 0.00029 0.00031 0.00050 2.09241 A15 2.09281 -0.00010 -0.00065 -0.00026 -0.00101 2.09180 A16 2.09263 0.00003 -0.00027 0.00012 -0.00023 2.09240 A17 2.09461 0.00002 0.00022 0.00002 0.00028 2.09489 A18 2.09594 -0.00005 0.00005 -0.00015 -0.00006 2.09588 A19 1.96147 0.00008 -0.00275 0.00059 -0.00297 1.95850 A20 1.98299 -0.00025 0.00463 -0.00122 0.00578 1.98876 A21 1.91423 0.00012 0.00005 0.00061 0.00012 1.91436 A22 1.87494 0.00006 -0.00189 -0.00025 -0.00312 1.87182 A23 1.82752 -0.00008 0.00089 -0.00027 0.00089 1.82842 A24 1.89515 0.00008 -0.00124 0.00061 -0.00111 1.89404 A25 1.96294 0.00014 -0.00101 0.00096 0.00009 1.96303 A26 1.90217 0.00005 0.00096 0.00024 0.00168 1.90385 A27 1.97844 -0.00017 -0.00106 0.00008 -0.00134 1.97709 A28 1.91735 -0.00007 -0.00072 -0.00093 -0.00171 1.91564 A29 1.89976 0.00009 0.00167 0.00054 0.00224 1.90200 A30 1.79559 -0.00006 0.00027 -0.00113 -0.00112 1.79448 A31 2.08304 0.00009 -0.00309 0.00119 -0.00042 2.08262 A32 1.77592 0.00008 -0.00039 0.00036 0.00298 1.77890 A33 1.80037 0.00035 0.00102 0.00091 0.00148 1.80185 A34 1.91136 -0.00020 0.00029 -0.00005 -0.00041 1.91095 D1 0.00340 0.00001 0.00016 0.00060 0.00073 0.00412 D2 3.13583 0.00000 0.00007 0.00142 0.00147 3.13730 D3 -3.13753 0.00003 0.00110 -0.00008 0.00099 -3.13654 D4 -0.00510 0.00002 0.00101 0.00073 0.00173 -0.00337 D5 0.01202 0.00001 -0.00145 0.00067 -0.00079 0.01123 D6 -3.13443 -0.00002 -0.00149 -0.00064 -0.00211 -3.13654 D7 -3.13024 -0.00001 -0.00239 0.00136 -0.00105 -3.13129 D8 0.00650 -0.00004 -0.00242 0.00005 -0.00237 0.00412 D9 -0.01695 -0.00003 0.00193 -0.00210 -0.00011 -0.01706 D10 3.09138 -0.00002 0.00134 0.00198 0.00327 3.09465 D11 3.13382 -0.00002 0.00202 -0.00292 -0.00085 3.13296 D12 -0.04103 -0.00001 0.00142 0.00117 0.00253 -0.03851 D13 0.01525 0.00003 -0.00274 0.00234 -0.00045 0.01480 D14 -3.08764 0.00006 -0.00441 0.00258 -0.00188 -3.08952 D15 -3.09293 0.00001 -0.00204 -0.00178 -0.00371 -3.09664 D16 0.08738 0.00004 -0.00371 -0.00154 -0.00514 0.08224 D17 0.33044 0.00007 0.03337 -0.00460 0.02848 0.35892 D18 2.46404 0.00002 0.03210 -0.00541 0.02641 2.49045 D19 -1.69475 0.00004 0.03385 -0.00501 0.02907 -1.66567 D20 -2.84483 0.00008 0.03270 -0.00046 0.03181 -2.81302 D21 -0.71124 0.00004 0.03143 -0.00126 0.02975 -0.68149 D22 1.41316 0.00006 0.03318 -0.00087 0.03241 1.44558 D23 0.00000 -0.00002 0.00148 -0.00109 0.00038 0.00038 D24 -3.13879 -0.00001 0.00109 -0.00096 0.00011 -3.13868 D25 3.10224 -0.00004 0.00323 -0.00133 0.00200 3.10425 D26 -0.03655 -0.00003 0.00284 -0.00119 0.00174 -0.03482 D27 -1.29266 0.00004 -0.01072 0.00147 -0.00930 -1.30196 D28 0.83792 0.00008 -0.01163 0.00111 -0.01024 0.82768 D29 2.82608 -0.00005 -0.01133 -0.00008 -0.01133 2.81475 D30 1.88794 0.00007 -0.01243 0.00172 -0.01083 1.87711 D31 -2.26467 0.00011 -0.01334 0.00136 -0.01176 -2.27643 D32 -0.27651 -0.00003 -0.01303 0.00016 -0.01285 -0.28936 D33 -0.01370 0.00000 0.00063 -0.00043 0.00024 -0.01346 D34 3.13276 0.00003 0.00067 0.00089 0.00156 3.13431 D35 3.12510 -0.00001 0.00102 -0.00056 0.00050 3.12560 D36 -0.01163 0.00002 0.00105 0.00075 0.00182 -0.00981 D37 0.41777 0.00003 -0.03969 0.00421 -0.03531 0.38246 D38 2.39897 -0.00004 -0.03915 0.00458 -0.03422 2.36475 D39 2.59855 0.00001 -0.04160 0.00395 -0.03752 2.56103 D40 -1.70343 -0.00007 -0.04106 0.00432 -0.03644 -1.73987 D41 -1.71722 -0.00001 -0.04205 0.00380 -0.03857 -1.75578 D42 0.26399 -0.00009 -0.04151 0.00417 -0.03748 0.22651 D43 -1.10164 -0.00018 -0.00551 0.00270 -0.00342 -1.10506 D44 1.05627 -0.00002 -0.00661 0.00346 -0.00332 1.05295 D45 3.07702 0.00002 -0.00487 0.00310 -0.00205 3.07497 D46 0.46391 0.00003 0.02886 -0.00502 0.02423 0.48814 D47 -1.43296 -0.00033 0.02781 -0.00618 0.02139 -1.41157 Item Value Threshold Converged? Maximum Force 0.001795 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.090749 0.001800 NO RMS Displacement 0.016772 0.001200 NO Predicted change in Energy=-2.228497D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.737517 -1.147414 -0.339482 2 6 0 -5.342758 -1.171187 -0.354116 3 6 0 -4.609726 -0.007598 -0.062271 4 6 0 -5.298649 1.186470 0.224457 5 6 0 -6.699798 1.202532 0.234475 6 6 0 -7.418455 0.037833 -0.038571 7 1 0 -2.722825 -0.926125 -0.575558 8 1 0 -7.298516 -2.054169 -0.562048 9 1 0 -4.820855 -2.097911 -0.585143 10 6 0 -3.126875 -0.058075 -0.021937 11 6 0 -4.518404 2.446556 0.470214 12 1 0 -7.230562 2.128386 0.453957 13 1 0 -8.506692 0.051983 -0.023344 14 1 0 -4.030179 2.455095 1.464182 15 8 0 -3.530302 2.592914 -0.555691 16 16 0 -2.311075 1.444362 -0.694150 17 8 0 -1.260731 1.724841 0.289787 18 1 0 -5.126390 3.367106 0.359232 19 1 0 -2.784993 -0.206711 1.027482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395038 0.000000 3 C 2.429716 1.405863 0.000000 4 C 2.799175 2.428012 1.408058 0.000000 5 C 2.419317 2.796880 2.433285 1.401277 0.000000 6 C 1.399655 2.422770 2.809197 2.425310 1.395545 7 H 4.027710 2.640670 2.160451 3.426069 4.582973 8 H 1.089248 2.155895 3.415820 3.888419 3.405732 9 H 2.153459 1.088381 2.165036 3.416270 3.885244 10 C 3.784737 2.501899 1.484258 2.515196 3.797454 11 C 4.300777 3.800940 2.512916 1.502329 2.522231 12 H 3.406392 3.886383 3.420190 2.161518 1.089536 13 H 2.160667 3.408231 3.897617 3.411745 2.157568 14 H 4.853962 4.263683 2.954790 2.180675 3.194990 15 O 4.931838 4.182594 2.858545 2.390349 3.550104 16 S 5.141641 4.018435 2.791281 3.136231 4.492406 17 O 6.216189 5.046239 3.786958 4.074174 5.464368 18 H 4.844051 4.599107 3.439947 2.191577 2.678911 19 H 4.286719 3.062873 2.134680 2.984003 4.235626 6 7 8 9 10 6 C 0.000000 7 H 4.823537 0.000000 8 H 2.159834 4.712708 0.000000 9 H 3.407003 2.403103 2.478155 0.000000 10 C 4.292684 1.106012 4.656040 2.710665 0.000000 11 C 3.804090 3.961403 5.389908 4.675193 2.907188 12 H 2.155992 5.541627 4.304724 4.974737 4.674114 13 H 1.088436 5.891923 2.487120 4.303842 5.380944 14 H 4.425137 4.159610 5.926305 5.055172 3.056228 15 O 4.681196 3.610547 5.982881 4.865207 2.734116 16 S 5.337924 2.408902 6.093581 4.342646 1.837040 17 O 6.393072 3.148676 7.173659 5.296548 2.599702 18 H 4.061511 5.008272 5.912454 5.554423 3.984372 19 H 4.760803 1.758168 5.129483 3.212776 1.113668 11 12 13 14 15 11 C 0.000000 12 H 2.730805 0.000000 13 H 4.678036 2.483500 0.000000 14 H 1.107434 3.371905 5.294039 0.000000 15 O 1.431869 3.863561 5.612859 2.085368 0.000000 16 S 2.689319 5.097783 6.385481 2.938587 1.680731 17 O 3.341535 5.985706 7.443148 3.095531 2.572807 18 H 1.108773 2.443551 4.750037 1.803984 1.995984 19 H 3.217932 5.054176 5.823144 2.970927 3.301489 16 17 18 19 16 S 0.000000 17 O 1.466296 0.000000 18 H 3.568270 4.200616 0.000000 19 H 2.432007 2.568747 4.324450 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 3.001267 -0.928477 0.153116 2 6 0 1.728109 -1.488119 0.043566 3 6 0 0.605266 -0.665165 -0.152441 4 6 0 0.777404 0.730879 -0.216147 5 6 0 2.059339 1.285234 -0.102519 6 6 0 3.169920 0.458699 0.073536 7 1 0 -0.782526 -2.306197 0.068006 8 1 0 3.866997 -1.572952 0.300173 9 1 0 1.606021 -2.568024 0.102502 10 6 0 -0.736871 -1.274312 -0.327458 11 6 0 -0.428005 1.616263 -0.357840 12 1 0 2.189596 2.365939 -0.149405 13 1 0 4.165112 0.891946 0.154662 14 1 0 -0.852863 1.592514 -1.380259 15 8 0 -1.421939 1.208890 0.588940 16 16 0 -2.095351 -0.326155 0.466422 17 8 0 -3.144009 -0.319957 -0.558420 18 1 0 -0.233751 2.669936 -0.072505 19 1 0 -0.963949 -1.376156 -1.412962 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4237925 0.6884010 0.5670093 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 341.0935364632 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\tutorial 3-opt+freqnaphthalene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000386 0.000337 -0.000638 Ang= 0.09 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) = -0.789515935693E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9977 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 -0.000211825 -0.000067062 -0.000019493 2 6 0.000206502 -0.000025944 -0.000003699 3 6 0.000063893 0.000040187 -0.000304172 4 6 0.000028136 0.000025885 -0.000058045 5 6 0.000174750 0.000232591 0.000052098 6 6 -0.000170438 -0.000136435 -0.000052551 7 1 0.000118256 -0.000109975 -0.000059859 8 1 0.000012936 -0.000034466 0.000019850 9 1 -0.000018123 -0.000036149 -0.000006354 10 6 -0.000705500 -0.000755546 0.000868755 11 6 -0.000047527 -0.000122621 0.000408818 12 1 -0.000039670 -0.000018712 0.000014084 13 1 -0.000012132 0.000030686 0.000007305 14 1 0.000011713 0.000031016 -0.000090187 15 8 0.000619168 -0.000486758 -0.000226049 16 16 0.000644288 0.001545887 0.000058313 17 8 -0.000654128 -0.000101076 -0.000601533 18 1 -0.000032226 0.000048368 0.000013554 19 1 0.000011927 -0.000059877 -0.000020837 ------------------------------------------------------------------- Cartesian Forces: Max 0.001545887 RMS 0.000342195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001164231 RMS 0.000176786 Search for a local minimum. Step number 24 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 DE= -8.01D-06 DEPred=-2.23D-06 R= 3.59D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 4.0363D+00 3.7295D-01 Trust test= 3.59D+00 RLast= 1.24D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00102 0.00562 0.00820 0.01412 0.01431 Eigenvalues --- 0.01958 0.02009 0.02133 0.02150 0.02186 Eigenvalues --- 0.02290 0.04670 0.06015 0.06618 0.06952 Eigenvalues --- 0.07737 0.09459 0.11589 0.11895 0.12661 Eigenvalues --- 0.13081 0.15832 0.16001 0.16031 0.16069 Eigenvalues --- 0.18036 0.20878 0.22004 0.22452 0.22763 Eigenvalues --- 0.23422 0.24368 0.32113 0.32456 0.33664 Eigenvalues --- 0.33684 0.33715 0.33805 0.35266 0.35969 Eigenvalues --- 0.36784 0.38047 0.40386 0.41720 0.44087 Eigenvalues --- 0.46862 0.48749 0.50501 0.56924 0.71052 Eigenvalues --- 1.18484 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-5.78428389D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25158 0.79129 -1.61442 0.70512 -0.13357 Iteration 1 RMS(Cart)= 0.01497989 RMS(Int)= 0.00013423 Iteration 2 RMS(Cart)= 0.00016931 RMS(Int)= 0.00003522 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63624 0.00023 0.00031 0.00055 0.00087 2.63711 R2 2.64496 0.00009 -0.00019 0.00005 -0.00013 2.64484 R3 2.05838 0.00002 -0.00011 0.00010 0.00000 2.05838 R4 2.65670 0.00009 -0.00090 0.00015 -0.00075 2.65594 R5 2.05674 0.00002 -0.00012 0.00007 -0.00005 2.05669 R6 2.66084 0.00002 -0.00001 0.00076 0.00074 2.66159 R7 2.80484 -0.00007 -0.00140 0.00009 -0.00131 2.80353 R8 2.64803 0.00002 -0.00066 -0.00006 -0.00072 2.64731 R9 2.83899 0.00003 0.00115 -0.00141 -0.00024 2.83875 R10 2.63720 0.00024 0.00050 0.00044 0.00094 2.63814 R11 2.05892 0.00001 -0.00017 0.00005 -0.00012 2.05881 R12 2.05685 0.00001 -0.00015 0.00009 -0.00006 2.05679 R13 2.09006 0.00016 0.00088 -0.00007 0.00081 2.09087 R14 3.47150 0.00116 0.00180 0.00164 0.00342 3.47492 R15 2.10453 -0.00001 0.00013 -0.00039 -0.00025 2.10427 R16 2.09275 -0.00008 -0.00035 -0.00017 -0.00052 2.09223 R17 2.70584 0.00026 0.00247 -0.00025 0.00225 2.70809 R18 2.09528 0.00006 -0.00019 -0.00020 -0.00039 2.09489 R19 3.17612 -0.00072 -0.00310 -0.00052 -0.00363 3.17249 R20 2.77090 -0.00089 0.00016 -0.00074 -0.00058 2.77032 A1 2.09797 -0.00004 0.00023 0.00002 0.00026 2.09823 A2 2.09278 -0.00001 -0.00025 -0.00016 -0.00041 2.09237 A3 2.09243 0.00005 0.00002 0.00013 0.00015 2.09259 A4 2.10021 -0.00001 -0.00085 0.00005 -0.00081 2.09939 A5 2.08997 -0.00003 0.00031 -0.00017 0.00015 2.09012 A6 2.09298 0.00004 0.00054 0.00011 0.00066 2.09364 A7 2.08179 0.00004 0.00085 -0.00020 0.00066 2.08245 A8 2.09256 0.00007 0.00386 0.00041 0.00433 2.09689 A9 2.10844 -0.00011 -0.00474 -0.00020 -0.00502 2.10342 A10 2.09486 0.00000 0.00014 0.00011 0.00026 2.09512 A11 2.08345 0.00007 -0.00274 -0.00022 -0.00302 2.08042 A12 2.10427 -0.00007 0.00248 0.00019 0.00273 2.10700 A13 2.09897 0.00002 -0.00068 0.00001 -0.00069 2.09828 A14 2.09241 0.00003 0.00087 0.00016 0.00103 2.09345 A15 2.09180 -0.00006 -0.00019 -0.00016 -0.00034 2.09146 A16 2.09240 -0.00002 0.00033 0.00000 0.00034 2.09273 A17 2.09489 0.00004 0.00006 0.00017 0.00022 2.09511 A18 2.09588 -0.00002 -0.00038 -0.00017 -0.00056 2.09532 A19 1.95850 0.00005 0.00176 0.00062 0.00241 1.96091 A20 1.98876 -0.00015 -0.00415 -0.00155 -0.00582 1.98295 A21 1.91436 0.00008 0.00195 0.00104 0.00300 1.91736 A22 1.87182 -0.00002 0.00046 0.00000 0.00052 1.87234 A23 1.82842 -0.00005 -0.00148 -0.00009 -0.00158 1.82684 A24 1.89404 0.00010 0.00168 0.00007 0.00176 1.89580 A25 1.96303 0.00011 0.00087 0.00051 0.00137 1.96440 A26 1.90385 -0.00001 -0.00234 -0.00082 -0.00323 1.90061 A27 1.97709 -0.00006 0.00067 0.00031 0.00101 1.97811 A28 1.91564 0.00000 -0.00038 -0.00015 -0.00050 1.91515 A29 1.90200 -0.00002 0.00082 0.00033 0.00114 1.90314 A30 1.79448 -0.00003 0.00025 -0.00028 -0.00001 1.79446 A31 2.08262 0.00008 0.00053 0.00035 0.00078 2.08340 A32 1.77890 -0.00006 -0.00209 0.00005 -0.00226 1.77664 A33 1.80185 0.00008 -0.00038 -0.00006 -0.00041 1.80144 A34 1.91095 -0.00010 0.00064 0.00036 0.00104 1.91200 D1 0.00412 0.00000 0.00042 0.00000 0.00042 0.00454 D2 3.13730 -0.00002 0.00044 -0.00007 0.00037 3.13766 D3 -3.13654 0.00002 0.00099 0.00017 0.00115 -3.13538 D4 -0.00337 0.00000 0.00101 0.00010 0.00111 -0.00226 D5 0.01123 0.00000 -0.00037 -0.00017 -0.00054 0.01070 D6 -3.13654 0.00001 -0.00112 0.00046 -0.00065 -3.13719 D7 -3.13129 -0.00002 -0.00094 -0.00034 -0.00128 -3.13257 D8 0.00412 -0.00001 -0.00169 0.00029 -0.00139 0.00273 D9 -0.01706 0.00000 0.00015 -0.00006 0.00009 -0.01698 D10 3.09465 -0.00006 -0.00135 0.00035 -0.00100 3.09365 D11 3.13296 0.00002 0.00013 0.00001 0.00014 3.13310 D12 -0.03851 -0.00004 -0.00136 0.00041 -0.00095 -0.03946 D13 0.01480 0.00001 -0.00077 0.00030 -0.00046 0.01434 D14 -3.08952 -0.00001 0.00294 -0.00222 0.00075 -3.08877 D15 -3.09664 0.00007 0.00058 -0.00012 0.00047 -3.09617 D16 0.08224 0.00006 0.00429 -0.00264 0.00167 0.08391 D17 0.35892 0.00005 -0.02089 -0.00107 -0.02194 0.33698 D18 2.49045 -0.00004 -0.02206 -0.00178 -0.02379 2.46665 D19 -1.66567 0.00004 -0.02135 -0.00199 -0.02334 -1.68901 D20 -2.81302 -0.00001 -0.02231 -0.00066 -0.02294 -2.83596 D21 -0.68149 -0.00011 -0.02347 -0.00136 -0.02479 -0.70628 D22 1.44558 -0.00003 -0.02276 -0.00158 -0.02434 1.42124 D23 0.00038 -0.00001 0.00083 -0.00048 0.00035 0.00073 D24 -3.13868 -0.00002 0.00101 -0.00113 -0.00012 -3.13880 D25 3.10425 0.00000 -0.00305 0.00206 -0.00100 3.10324 D26 -0.03482 0.00000 -0.00286 0.00141 -0.00147 -0.03629 D27 -1.30196 0.00004 0.00974 0.00427 0.01402 -1.28794 D28 0.82768 0.00010 0.00819 0.00384 0.01203 0.83971 D29 2.81475 0.00002 0.00742 0.00316 0.01058 2.82533 D30 1.87711 0.00002 0.01353 0.00174 0.01529 1.89241 D31 -2.27643 0.00009 0.01198 0.00132 0.01330 -2.26313 D32 -0.28936 0.00001 0.01121 0.00064 0.01185 -0.27751 D33 -0.01346 0.00001 -0.00025 0.00041 0.00015 -0.01331 D34 3.13431 0.00000 0.00050 -0.00023 0.00027 3.13458 D35 3.12560 0.00002 -0.00043 0.00106 0.00062 3.12622 D36 -0.00981 0.00000 0.00031 0.00043 0.00074 -0.00907 D37 0.38246 0.00013 0.02684 0.00402 0.03086 0.41332 D38 2.36475 0.00002 0.02668 0.00440 0.03106 2.39581 D39 2.56103 0.00008 0.02662 0.00375 0.03038 2.59140 D40 -1.73987 -0.00002 0.02646 0.00413 0.03058 -1.70929 D41 -1.75578 0.00006 0.02594 0.00368 0.02965 -1.72614 D42 0.22651 -0.00005 0.02578 0.00407 0.02985 0.25636 D43 -1.10506 -0.00015 0.00004 -0.00019 -0.00010 -1.10516 D44 1.05295 -0.00002 -0.00067 -0.00019 -0.00085 1.05211 D45 3.07497 -0.00005 0.00023 -0.00002 0.00024 3.07521 D46 0.48814 0.00000 -0.01631 -0.00335 -0.01970 0.46844 D47 -1.41157 -0.00003 -0.01517 -0.00343 -0.01859 -1.43016 Item Value Threshold Converged? Maximum Force 0.001164 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.084568 0.001800 NO RMS Displacement 0.015015 0.001200 NO Predicted change in Energy=-1.202577D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.738228 -1.146564 -0.346754 2 6 0 -5.342989 -1.171690 -0.356026 3 6 0 -4.611143 -0.009366 -0.058142 4 6 0 -5.300387 1.184816 0.229268 5 6 0 -6.701164 1.202483 0.233454 6 6 0 -7.419450 0.038443 -0.045860 7 1 0 -2.716807 -0.931421 -0.542895 8 1 0 -7.298862 -2.052648 -0.572932 9 1 0 -4.820971 -2.098219 -0.587435 10 6 0 -3.129065 -0.054261 -0.009186 11 6 0 -4.516294 2.441398 0.479874 12 1 0 -7.232724 2.127694 0.453416 13 1 0 -8.507697 0.053746 -0.035438 14 1 0 -4.018529 2.441185 1.468828 15 8 0 -3.536306 2.591120 -0.554950 16 16 0 -2.323173 1.441407 -0.712664 17 8 0 -1.250296 1.725792 0.245035 18 1 0 -5.122197 3.364359 0.380130 19 1 0 -2.789022 -0.179384 1.043749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395496 0.000000 3 C 2.429199 1.405464 0.000000 4 C 2.799021 2.428478 1.408451 0.000000 5 C 2.419925 2.798003 2.433474 1.400894 0.000000 6 C 1.399586 2.423286 2.808741 2.424932 1.396045 7 H 4.031945 2.643762 2.161868 3.427766 4.585996 8 H 1.089245 2.156056 3.415237 3.888265 3.406374 9 H 2.153938 1.088352 2.165060 3.416894 3.886338 10 C 3.785913 2.504078 1.483566 2.511337 3.794492 11 C 4.300440 3.799547 2.510917 1.502200 2.523745 12 H 3.406694 3.887445 3.420732 2.161756 1.089475 13 H 2.160713 3.408789 3.897131 3.411191 2.157652 14 H 4.854384 4.258773 2.947547 2.181314 3.202665 15 O 4.926046 4.178805 2.857380 2.388446 3.544886 16 S 5.130711 4.009333 2.787104 3.133190 4.485424 17 O 6.222383 5.050427 3.794467 4.086092 5.475943 18 H 4.846477 4.600697 3.440245 2.192013 2.681111 19 H 4.297111 3.076814 2.136163 2.971763 4.227409 6 7 8 9 10 6 C 0.000000 7 H 4.827269 0.000000 8 H 2.159863 4.717338 0.000000 9 H 3.407451 2.406431 2.478352 0.000000 10 C 4.291544 1.106440 4.658172 2.715637 0.000000 11 C 3.805116 3.957286 5.389577 4.673340 2.896878 12 H 2.156180 5.544756 4.305000 4.975768 4.670648 13 H 1.088404 5.895970 2.487383 4.304370 5.379780 14 H 4.430995 4.137146 5.926543 5.047606 3.033632 15 O 4.674841 3.616630 5.976766 4.862234 2.731620 16 S 5.327755 2.411241 6.081565 4.334009 1.838849 17 O 6.402361 3.135645 7.178498 5.297716 2.600575 18 H 4.064549 5.009152 5.915248 5.555779 3.976319 19 H 4.761886 1.757331 5.144068 3.235971 1.113533 11 12 13 14 15 11 C 0.000000 12 H 2.734613 0.000000 13 H 4.679501 2.483102 0.000000 14 H 1.107159 3.385320 5.302387 0.000000 15 O 1.433058 3.859414 5.605612 2.085833 0.000000 16 S 2.689220 5.092585 6.374368 2.938145 1.678810 17 O 3.351714 5.999533 7.452803 3.110075 2.571889 18 H 1.108569 2.447251 4.753363 1.804328 1.996829 19 H 3.189031 5.041586 5.824279 2.925706 3.284808 16 17 18 19 16 S 0.000000 17 O 1.465991 0.000000 18 H 3.567419 4.206516 0.000000 19 H 2.434947 2.575911 4.294439 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 2.997894 -0.931248 0.161086 2 6 0 1.724733 -1.489847 0.040931 3 6 0 0.605095 -0.664975 -0.162360 4 6 0 0.779142 0.731375 -0.222770 5 6 0 2.060165 1.284496 -0.098101 6 6 0 3.168576 0.455829 0.085410 7 1 0 -0.789624 -2.306597 0.020708 8 1 0 3.861809 -1.577092 0.312714 9 1 0 1.601156 -2.569692 0.097257 10 6 0 -0.738374 -1.265536 -0.350474 11 6 0 -0.426943 1.614477 -0.371417 12 1 0 2.192683 2.364971 -0.142448 13 1 0 4.163387 0.888120 0.175402 14 1 0 -0.854325 1.581259 -1.392221 15 8 0 -1.418194 1.210575 0.581441 16 16 0 -2.087372 -0.325249 0.472588 17 8 0 -3.156071 -0.324700 -0.530911 18 1 0 -0.234944 2.670430 -0.093887 19 1 0 -0.969808 -1.341825 -1.437017 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4259979 0.6887324 0.5674735 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 341.1240998900 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\tutorial 3-opt+freqnaphthalene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000153 -0.000335 0.000316 Ang= -0.06 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) = -0.789644127375E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 0.9977 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 -0.000054379 0.000015144 0.000022267 2 6 0.000040261 0.000032870 -0.000004780 3 6 -0.000049177 0.000043266 -0.000030240 4 6 -0.000129451 0.000013658 0.000040433 5 6 0.000042464 -0.000010921 0.000008854 6 6 0.000012240 -0.000037153 -0.000042491 7 1 -0.000040516 0.000119727 0.000051819 8 1 0.000004593 -0.000013634 -0.000016238 9 1 -0.000011024 -0.000011305 0.000008487 10 6 -0.000103149 -0.000968364 0.000379682 11 6 0.000134371 -0.000012649 -0.000092810 12 1 0.000004076 0.000012222 -0.000001065 13 1 -0.000020175 0.000003655 0.000018763 14 1 -0.000041583 0.000059687 -0.000038004 15 8 -0.000137318 0.000097629 0.000138003 16 16 0.000982011 0.000660068 0.000143665 17 8 -0.000538032 -0.000097027 -0.000490138 18 1 -0.000040167 0.000054820 0.000039870 19 1 -0.000055047 0.000038307 -0.000136078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000982011 RMS 0.000237622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000785569 RMS 0.000116310 Search for a local minimum. Step number 25 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 DE= -1.28D-05 DEPred=-1.20D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 4.0363D+00 3.1182D-01 Trust test= 1.07D+00 RLast= 1.04D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00101 0.00595 0.00824 0.01425 0.01440 Eigenvalues --- 0.01960 0.02010 0.02134 0.02146 0.02180 Eigenvalues --- 0.02290 0.04463 0.06184 0.06649 0.06961 Eigenvalues --- 0.07624 0.09283 0.11504 0.11830 0.12720 Eigenvalues --- 0.13110 0.15657 0.16001 0.16030 0.16074 Eigenvalues --- 0.17642 0.20773 0.22004 0.22412 0.23208 Eigenvalues --- 0.23529 0.24529 0.31652 0.32264 0.33665 Eigenvalues --- 0.33685 0.33714 0.33810 0.35026 0.35845 Eigenvalues --- 0.36825 0.37965 0.40377 0.41984 0.44091 Eigenvalues --- 0.47074 0.48748 0.50224 0.56564 0.69562 Eigenvalues --- 1.12443 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.64191660D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23579 -0.20832 -0.19544 0.09832 0.06965 Iteration 1 RMS(Cart)= 0.00098844 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63711 0.00003 0.00023 -0.00006 0.00017 2.63728 R2 2.64484 -0.00002 -0.00010 -0.00024 -0.00035 2.64449 R3 2.05838 0.00001 -0.00001 -0.00001 -0.00002 2.05836 R4 2.65594 0.00000 -0.00007 -0.00014 -0.00021 2.65573 R5 2.05669 0.00000 -0.00001 -0.00001 -0.00002 2.05667 R6 2.66159 0.00011 0.00024 -0.00012 0.00012 2.66171 R7 2.80353 0.00013 -0.00001 0.00006 0.00005 2.80359 R8 2.64731 -0.00002 -0.00006 -0.00023 -0.00029 2.64702 R9 2.83875 0.00010 -0.00020 0.00036 0.00016 2.83891 R10 2.63814 0.00003 0.00023 -0.00005 0.00018 2.63832 R11 2.05881 0.00001 -0.00002 -0.00001 -0.00003 2.05878 R12 2.05679 0.00002 -0.00002 0.00001 -0.00001 2.05677 R13 2.09087 -0.00014 0.00042 -0.00043 0.00000 2.09086 R14 3.47492 0.00079 0.00073 0.00109 0.00182 3.47674 R15 2.10427 -0.00015 -0.00017 -0.00027 -0.00044 2.10383 R16 2.09223 -0.00005 -0.00010 -0.00006 -0.00016 2.09207 R17 2.70809 -0.00005 0.00017 -0.00001 0.00016 2.70825 R18 2.09489 0.00006 0.00001 0.00017 0.00018 2.09507 R19 3.17249 0.00017 0.00021 -0.00008 0.00013 3.17262 R20 2.77032 -0.00073 -0.00061 -0.00036 -0.00097 2.76935 A1 2.09823 0.00000 0.00000 -0.00006 -0.00006 2.09817 A2 2.09237 -0.00001 -0.00010 -0.00004 -0.00014 2.09224 A3 2.09259 0.00002 0.00010 0.00009 0.00019 2.09278 A4 2.09939 0.00003 -0.00002 0.00012 0.00010 2.09950 A5 2.09012 -0.00003 -0.00009 -0.00015 -0.00023 2.08988 A6 2.09364 0.00000 0.00011 0.00002 0.00013 2.09377 A7 2.08245 -0.00003 0.00002 -0.00010 -0.00007 2.08238 A8 2.09689 -0.00004 0.00013 -0.00014 -0.00001 2.09688 A9 2.10342 0.00007 -0.00015 0.00024 0.00008 2.10350 A10 2.09512 -0.00002 -0.00002 -0.00001 -0.00003 2.09508 A11 2.08042 0.00005 0.00020 -0.00001 0.00019 2.08061 A12 2.10700 -0.00003 -0.00016 -0.00002 -0.00018 2.10682 A13 2.09828 0.00003 -0.00001 0.00010 0.00010 2.09837 A14 2.09345 -0.00002 0.00026 -0.00013 0.00012 2.09357 A15 2.09146 0.00000 -0.00025 0.00003 -0.00022 2.09124 A16 2.09273 0.00000 0.00002 -0.00006 -0.00003 2.09270 A17 2.09511 0.00001 0.00013 0.00005 0.00018 2.09529 A18 2.09532 -0.00001 -0.00015 0.00000 -0.00014 2.09518 A19 1.96091 0.00006 -0.00016 0.00022 0.00007 1.96098 A20 1.98295 -0.00015 -0.00028 -0.00054 -0.00083 1.98212 A21 1.91736 0.00003 0.00058 0.00018 0.00076 1.91812 A22 1.87234 0.00005 -0.00043 0.00020 -0.00023 1.87211 A23 1.82684 0.00000 -0.00016 0.00019 0.00003 1.82687 A24 1.89580 0.00002 0.00045 -0.00019 0.00026 1.89605 A25 1.96440 0.00003 0.00036 -0.00021 0.00015 1.96455 A26 1.90061 0.00001 -0.00001 0.00030 0.00030 1.90091 A27 1.97811 -0.00001 -0.00017 0.00013 -0.00005 1.97806 A28 1.91515 0.00000 -0.00028 0.00020 -0.00008 1.91506 A29 1.90314 -0.00004 0.00025 -0.00050 -0.00025 1.90289 A30 1.79446 0.00000 -0.00021 0.00012 -0.00009 1.79437 A31 2.08340 0.00011 -0.00014 0.00071 0.00057 2.08397 A32 1.77664 -0.00007 0.00014 -0.00008 0.00005 1.77670 A33 1.80144 0.00007 0.00072 -0.00010 0.00062 1.80206 A34 1.91200 -0.00002 -0.00073 0.00036 -0.00037 1.91163 D1 0.00454 0.00000 0.00007 0.00004 0.00011 0.00465 D2 3.13766 -0.00001 0.00014 -0.00011 0.00003 3.13769 D3 -3.13538 0.00000 0.00034 -0.00032 0.00001 -3.13537 D4 -0.00226 -0.00001 0.00041 -0.00048 -0.00007 -0.00233 D5 0.01070 0.00000 -0.00011 -0.00021 -0.00032 0.01038 D6 -3.13719 0.00001 -0.00008 -0.00020 -0.00027 -3.13747 D7 -3.13257 0.00000 -0.00037 0.00016 -0.00022 -3.13279 D8 0.00273 0.00001 -0.00034 0.00017 -0.00017 0.00256 D9 -0.01698 -0.00001 -0.00009 0.00032 0.00023 -0.01675 D10 3.09365 -0.00001 -0.00012 0.00022 0.00010 3.09374 D11 3.13310 0.00000 -0.00016 0.00048 0.00032 3.13342 D12 -0.03946 0.00000 -0.00019 0.00038 0.00018 -0.03927 D13 0.01434 0.00001 0.00015 -0.00052 -0.00037 0.01397 D14 -3.08877 0.00003 -0.00021 0.00057 0.00036 -3.08841 D15 -3.09617 0.00002 0.00018 -0.00041 -0.00023 -3.09640 D16 0.08391 0.00004 -0.00019 0.00068 0.00049 0.08440 D17 0.33698 0.00004 0.00068 -0.00097 -0.00029 0.33668 D18 2.46665 0.00004 -0.00022 -0.00095 -0.00117 2.46548 D19 -1.68901 -0.00001 0.00059 -0.00144 -0.00085 -1.68987 D20 -2.83596 0.00003 0.00065 -0.00107 -0.00043 -2.83639 D21 -0.70628 0.00004 -0.00025 -0.00105 -0.00131 -0.70759 D22 1.42124 -0.00002 0.00056 -0.00155 -0.00099 1.42025 D23 0.00073 -0.00001 -0.00019 0.00036 0.00017 0.00090 D24 -3.13880 0.00000 -0.00046 0.00085 0.00040 -3.13840 D25 3.10324 -0.00002 0.00019 -0.00075 -0.00056 3.10268 D26 -0.03629 -0.00001 -0.00008 -0.00026 -0.00033 -0.03662 D27 -1.28794 -0.00002 0.00059 -0.00106 -0.00047 -1.28841 D28 0.83971 0.00001 0.00047 -0.00074 -0.00027 0.83944 D29 2.82533 0.00002 0.00010 -0.00033 -0.00022 2.82510 D30 1.89241 -0.00001 0.00021 0.00004 0.00026 1.89266 D31 -2.26313 0.00003 0.00009 0.00037 0.00046 -2.26267 D32 -0.27751 0.00003 -0.00027 0.00077 0.00050 -0.27701 D33 -0.01331 0.00000 0.00017 0.00001 0.00018 -0.01313 D34 3.13458 0.00000 0.00014 0.00000 0.00013 3.13471 D35 3.12622 -0.00001 0.00043 -0.00049 -0.00005 3.12617 D36 -0.00907 -0.00001 0.00040 -0.00050 -0.00010 -0.00917 D37 0.41332 -0.00001 0.00062 0.00146 0.00208 0.41539 D38 2.39581 -0.00004 0.00012 0.00179 0.00191 2.39772 D39 2.59140 0.00000 -0.00009 0.00152 0.00143 2.59283 D40 -1.70929 -0.00002 -0.00059 0.00185 0.00126 -1.70803 D41 -1.72614 0.00004 -0.00027 0.00174 0.00147 -1.72466 D42 0.25636 0.00001 -0.00077 0.00207 0.00130 0.25766 D43 -1.10516 0.00000 0.00022 0.00144 0.00167 -1.10349 D44 1.05211 0.00005 0.00048 0.00151 0.00199 1.05410 D45 3.07521 0.00000 0.00054 0.00109 0.00163 3.07684 D46 0.46844 -0.00001 -0.00062 -0.00175 -0.00237 0.46606 D47 -1.43016 -0.00004 -0.00124 -0.00173 -0.00297 -1.43313 Item Value Threshold Converged? Maximum Force 0.000786 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.007014 0.001800 NO RMS Displacement 0.000989 0.001200 YES Predicted change in Energy=-1.048309D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.738357 -1.146459 -0.347102 2 6 0 -5.343026 -1.171692 -0.355846 3 6 0 -4.611137 -0.009629 -0.057585 4 6 0 -5.300394 1.184580 0.229999 5 6 0 -6.701019 1.202386 0.233487 6 6 0 -7.419445 0.038479 -0.046486 7 1 0 -2.716746 -0.932060 -0.541712 8 1 0 -7.298841 -2.052541 -0.573610 9 1 0 -4.821220 -2.098363 -0.587119 10 6 0 -3.129052 -0.054786 -0.008233 11 6 0 -4.516482 2.441370 0.480644 12 1 0 -7.232706 2.127567 0.453186 13 1 0 -8.507685 0.054173 -0.036665 14 1 0 -4.019002 2.441541 1.469649 15 8 0 -3.536172 2.591536 -0.553929 16 16 0 -2.323629 1.441384 -0.713694 17 8 0 -1.249217 1.726352 0.241324 18 1 0 -5.122615 3.364279 0.380772 19 1 0 -2.788557 -0.179229 1.044390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395586 0.000000 3 C 2.429253 1.405352 0.000000 4 C 2.799022 2.428385 1.408515 0.000000 5 C 2.419824 2.797804 2.433374 1.400743 0.000000 6 C 1.399403 2.423166 2.808742 2.424947 1.396138 7 H 4.032021 2.643732 2.161938 3.427965 4.585982 8 H 1.089235 2.156045 3.415191 3.888256 3.406369 9 H 2.153867 1.088342 2.165030 3.416871 3.886127 10 C 3.785983 2.503996 1.483594 2.511476 3.794451 11 C 4.300512 3.799620 2.511184 1.502285 2.523563 12 H 3.406477 3.887227 3.420689 2.161681 1.089458 13 H 2.160650 3.408767 3.897127 3.411107 2.157642 14 H 4.854814 4.259216 2.948101 2.181432 3.202626 15 O 4.926395 4.179216 2.857965 2.388837 3.544858 16 S 5.130414 4.009112 2.787223 3.133311 4.485066 17 O 6.223338 5.051192 3.795455 4.087258 5.476928 18 H 4.846357 4.600676 3.440497 2.192128 2.680827 19 H 4.297988 3.077492 2.136565 2.971958 4.227740 6 7 8 9 10 6 C 0.000000 7 H 4.827274 0.000000 8 H 2.159808 4.717213 0.000000 9 H 3.407221 2.406479 2.478082 0.000000 10 C 4.291577 1.106438 4.658092 2.715649 0.000000 11 C 3.805121 3.957814 5.389639 4.673560 2.897372 12 H 2.156115 5.544821 4.304880 4.975539 4.670712 13 H 1.088398 5.895991 2.487540 4.304235 5.379812 14 H 4.431296 4.137950 5.926974 5.048225 3.034435 15 O 4.674976 3.617642 5.977082 4.862880 2.732499 16 S 5.327350 2.411919 6.081108 4.334028 1.839811 17 O 6.403395 3.135911 7.179283 5.298488 2.601636 18 H 4.064348 5.009762 5.915129 5.555908 3.976887 19 H 4.762618 1.757166 5.144889 3.236761 1.113301 11 12 13 14 15 11 C 0.000000 12 H 2.734428 0.000000 13 H 4.679319 2.482840 0.000000 14 H 1.107077 3.385213 5.302527 0.000000 15 O 1.433143 3.859262 5.605508 2.085784 0.000000 16 S 2.689800 5.092298 6.373797 2.939659 1.678880 17 O 3.353140 6.000666 7.453779 3.113195 2.571213 18 H 1.108662 2.446872 4.752869 1.804179 1.996897 19 H 3.189212 5.041953 5.825083 2.926307 3.284919 16 17 18 19 16 S 0.000000 17 O 1.465478 0.000000 18 H 3.567872 4.207786 0.000000 19 H 2.435858 2.577930 4.294725 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 2.997927 -0.931218 0.161707 2 6 0 1.724757 -1.489817 0.040609 3 6 0 0.605255 -0.665078 -0.163193 4 6 0 0.779350 0.731337 -0.223464 5 6 0 2.060140 1.284366 -0.097701 6 6 0 3.168549 0.455712 0.086588 7 1 0 -0.789421 -2.306972 0.018568 8 1 0 3.861647 -1.577215 0.313722 9 1 0 1.601401 -2.569697 0.096566 10 6 0 -0.738072 -1.265756 -0.352157 11 6 0 -0.426596 1.614755 -0.372213 12 1 0 2.192808 2.364827 -0.141544 13 1 0 4.163170 0.888224 0.177535 14 1 0 -0.853631 1.582207 -1.393095 15 8 0 -1.418536 1.211011 0.580123 16 16 0 -2.087069 -0.325281 0.472841 17 8 0 -3.157259 -0.325002 -0.528318 18 1 0 -0.234414 2.670672 -0.094297 19 1 0 -0.969950 -1.341436 -1.438409 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4258188 0.6886688 0.5673931 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 341.1119455637 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\tutorial 3-opt+freqnaphthalene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 -0.000008 0.000002 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) = -0.789663931203E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9977 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 0.000015190 -0.000058527 -0.000009711 2 6 0.000003065 -0.000023546 -0.000008997 3 6 0.000041751 0.000058232 0.000043281 4 6 -0.000008278 0.000094287 -0.000017335 5 6 -0.000059253 -0.000017644 -0.000003132 6 6 -0.000028549 0.000055384 -0.000000921 7 1 -0.000044893 0.000148790 0.000060016 8 1 -0.000004804 -0.000016612 -0.000017883 9 1 0.000005067 -0.000012905 0.000003641 10 6 -0.000025901 -0.000711310 0.000177328 11 6 0.000169079 -0.000031723 -0.000142182 12 1 0.000003024 0.000026867 0.000010597 13 1 -0.000026727 -0.000002303 0.000020082 14 1 -0.000019822 0.000034448 -0.000019287 15 8 -0.000231420 0.000050609 0.000154825 16 16 0.000555846 0.000401588 0.000055394 17 8 -0.000261876 -0.000080439 -0.000235454 18 1 -0.000017695 0.000015688 0.000027510 19 1 -0.000063804 0.000069116 -0.000097772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000711310 RMS 0.000154032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000447464 RMS 0.000069662 Search for a local minimum. Step number 26 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 DE= -1.98D-06 DEPred=-1.05D-06 R= 1.89D+00 TightC=F SS= 1.41D+00 RLast= 7.39D-03 DXNew= 4.0363D+00 2.2164D-02 Trust test= 1.89D+00 RLast= 7.39D-03 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00102 0.00618 0.00825 0.01422 0.01493 Eigenvalues --- 0.01967 0.02009 0.02137 0.02155 0.02194 Eigenvalues --- 0.02290 0.04424 0.06200 0.06559 0.07123 Eigenvalues --- 0.07450 0.09289 0.11206 0.11757 0.12572 Eigenvalues --- 0.13027 0.15541 0.16000 0.16023 0.16067 Eigenvalues --- 0.17640 0.19925 0.22005 0.22224 0.22788 Eigenvalues --- 0.23870 0.24608 0.30034 0.32150 0.33663 Eigenvalues --- 0.33669 0.33686 0.33817 0.33947 0.35859 Eigenvalues --- 0.36810 0.37143 0.38805 0.40580 0.44088 Eigenvalues --- 0.46077 0.47251 0.48809 0.52137 0.58990 Eigenvalues --- 1.02598 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-9.16136397D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.61335 -0.47010 -0.19383 -0.10443 0.15501 Iteration 1 RMS(Cart)= 0.00093488 RMS(Int)= 0.00000302 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63728 0.00003 0.00023 0.00001 0.00023 2.63751 R2 2.64449 0.00009 -0.00020 0.00019 -0.00001 2.64448 R3 2.05836 0.00002 0.00000 0.00004 0.00005 2.05840 R4 2.65573 0.00005 -0.00012 0.00008 -0.00004 2.65569 R5 2.05667 0.00001 -0.00001 0.00004 0.00003 2.05670 R6 2.66171 0.00009 0.00023 0.00005 0.00028 2.66199 R7 2.80359 0.00004 0.00005 -0.00006 -0.00001 2.80358 R8 2.64702 0.00007 -0.00017 0.00015 -0.00003 2.64699 R9 2.83891 0.00001 -0.00006 -0.00006 -0.00012 2.83879 R10 2.63832 0.00002 0.00021 0.00000 0.00021 2.63853 R11 2.05878 0.00002 -0.00001 0.00008 0.00006 2.05884 R12 2.05677 0.00003 0.00001 0.00006 0.00007 2.05684 R13 2.09086 -0.00016 0.00004 -0.00052 -0.00048 2.09038 R14 3.47674 0.00045 0.00130 0.00086 0.00216 3.47890 R15 2.10383 -0.00012 -0.00037 -0.00031 -0.00067 2.10316 R16 2.09207 -0.00003 -0.00015 0.00003 -0.00012 2.09195 R17 2.70825 -0.00016 -0.00003 -0.00034 -0.00036 2.70789 R18 2.09507 0.00002 0.00015 -0.00004 0.00011 2.09518 R19 3.17262 0.00014 0.00059 -0.00028 0.00031 3.17293 R20 2.76935 -0.00036 -0.00090 -0.00009 -0.00098 2.76837 A1 2.09817 0.00000 -0.00003 0.00001 -0.00002 2.09815 A2 2.09224 -0.00001 -0.00012 -0.00004 -0.00017 2.09207 A3 2.09278 0.00001 0.00015 0.00003 0.00019 2.09297 A4 2.09950 0.00001 0.00005 0.00007 0.00011 2.09961 A5 2.08988 -0.00001 -0.00018 -0.00001 -0.00019 2.08969 A6 2.09377 -0.00001 0.00013 -0.00005 0.00008 2.09385 A7 2.08238 -0.00001 -0.00004 -0.00009 -0.00012 2.08226 A8 2.09688 -0.00003 0.00011 -0.00014 -0.00003 2.09685 A9 2.10350 0.00005 -0.00007 0.00024 0.00016 2.10366 A10 2.09508 -0.00001 -0.00003 0.00006 0.00003 2.09511 A11 2.08061 0.00002 0.00010 -0.00017 -0.00007 2.08054 A12 2.10682 -0.00001 -0.00008 0.00013 0.00005 2.10687 A13 2.09837 0.00001 0.00005 0.00000 0.00005 2.09842 A14 2.09357 -0.00002 0.00013 -0.00011 0.00002 2.09359 A15 2.09124 0.00001 -0.00018 0.00011 -0.00007 2.09117 A16 2.09270 0.00000 -0.00001 -0.00005 -0.00005 2.09265 A17 2.09529 0.00000 0.00015 0.00003 0.00018 2.09547 A18 2.09518 0.00000 -0.00014 0.00002 -0.00012 2.09506 A19 1.96098 0.00005 0.00010 0.00029 0.00040 1.96138 A20 1.98212 -0.00009 -0.00088 -0.00007 -0.00097 1.98115 A21 1.91812 0.00001 0.00070 -0.00006 0.00064 1.91876 A22 1.87211 0.00003 -0.00015 -0.00011 -0.00026 1.87185 A23 1.82687 0.00002 -0.00005 0.00059 0.00054 1.82741 A24 1.89605 -0.00001 0.00035 -0.00062 -0.00026 1.89579 A25 1.96455 0.00002 0.00022 -0.00007 0.00015 1.96470 A26 1.90091 0.00003 0.00021 -0.00012 0.00009 1.90100 A27 1.97806 -0.00002 -0.00006 0.00010 0.00004 1.97811 A28 1.91506 0.00000 -0.00010 0.00012 0.00002 1.91509 A29 1.90289 -0.00002 -0.00018 -0.00017 -0.00035 1.90254 A30 1.79437 -0.00001 -0.00014 0.00017 0.00004 1.79441 A31 2.08397 0.00007 0.00045 -0.00014 0.00030 2.08427 A32 1.77670 -0.00005 0.00005 -0.00009 -0.00007 1.77663 A33 1.80206 0.00000 0.00063 -0.00039 0.00025 1.80231 A34 1.91163 0.00001 -0.00048 0.00030 -0.00017 1.91146 D1 0.00465 0.00000 0.00003 -0.00022 -0.00019 0.00447 D2 3.13769 -0.00001 -0.00002 -0.00029 -0.00031 3.13738 D3 -3.13537 0.00000 0.00007 -0.00015 -0.00008 -3.13546 D4 -0.00233 -0.00001 0.00001 -0.00022 -0.00021 -0.00254 D5 0.01038 0.00001 -0.00018 0.00047 0.00029 0.01067 D6 -3.13747 0.00001 0.00000 0.00049 0.00049 -3.13698 D7 -3.13279 0.00001 -0.00021 0.00040 0.00019 -3.13260 D8 0.00256 0.00001 -0.00003 0.00042 0.00039 0.00294 D9 -0.01675 -0.00001 0.00009 -0.00025 -0.00016 -0.01692 D10 3.09374 -0.00001 -0.00010 0.00019 0.00008 3.09383 D11 3.13342 0.00000 0.00015 -0.00019 -0.00004 3.13338 D12 -0.03927 0.00000 -0.00004 0.00025 0.00021 -0.03907 D13 0.01397 0.00002 -0.00007 0.00048 0.00041 0.01439 D14 -3.08841 0.00002 0.00002 0.00006 0.00008 -3.08833 D15 -3.09640 0.00002 0.00012 0.00005 0.00017 -3.09623 D16 0.08440 0.00002 0.00021 -0.00037 -0.00016 0.08424 D17 0.33668 0.00003 -0.00081 0.00036 -0.00044 0.33624 D18 2.46548 0.00004 -0.00160 0.00039 -0.00121 2.46427 D19 -1.68987 -0.00002 -0.00125 -0.00051 -0.00176 -1.69162 D20 -2.83639 0.00003 -0.00100 0.00080 -0.00020 -2.83658 D21 -0.70759 0.00004 -0.00180 0.00083 -0.00097 -0.70856 D22 1.42025 -0.00002 -0.00144 -0.00007 -0.00151 1.41874 D23 0.00090 -0.00001 -0.00008 -0.00024 -0.00032 0.00058 D24 -3.13840 -0.00001 -0.00008 -0.00036 -0.00044 -3.13884 D25 3.10268 -0.00001 -0.00016 0.00018 0.00002 3.10270 D26 -0.03662 -0.00001 -0.00016 0.00006 -0.00010 -0.03672 D27 -1.28841 -0.00001 0.00017 0.00049 0.00066 -1.28775 D28 0.83944 0.00002 0.00034 0.00052 0.00086 0.84030 D29 2.82510 0.00002 0.00028 0.00071 0.00099 2.82609 D30 1.89266 -0.00001 0.00026 0.00007 0.00033 1.89299 D31 -2.26267 0.00002 0.00043 0.00009 0.00052 -2.26215 D32 -0.27701 0.00002 0.00036 0.00029 0.00065 -0.27636 D33 -0.01313 0.00000 0.00020 -0.00024 -0.00004 -0.01317 D34 3.13471 -0.00001 0.00002 -0.00026 -0.00024 3.13448 D35 3.12617 0.00000 0.00020 -0.00012 0.00008 3.12625 D36 -0.00917 -0.00001 0.00002 -0.00014 -0.00012 -0.00929 D37 0.41539 -0.00002 0.00291 -0.00108 0.00183 0.41723 D38 2.39772 -0.00002 0.00262 -0.00091 0.00170 2.39942 D39 2.59283 0.00001 0.00233 -0.00083 0.00149 2.59432 D40 -1.70803 0.00000 0.00203 -0.00067 0.00137 -1.70667 D41 -1.72466 0.00004 0.00236 -0.00049 0.00186 -1.72280 D42 0.25766 0.00004 0.00206 -0.00033 0.00173 0.25939 D43 -1.10349 -0.00002 0.00165 -0.00109 0.00057 -1.10292 D44 1.05410 0.00002 0.00200 -0.00117 0.00083 1.05493 D45 3.07684 -0.00001 0.00169 -0.00124 0.00046 3.07730 D46 0.46606 0.00000 -0.00298 0.00118 -0.00180 0.46426 D47 -1.43313 0.00002 -0.00354 0.00155 -0.00198 -1.43511 Item Value Threshold Converged? Maximum Force 0.000447 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.006219 0.001800 NO RMS Displacement 0.000935 0.001200 YES Predicted change in Energy=-9.661551D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.738513 -1.146375 -0.347671 2 6 0 -5.343057 -1.171747 -0.355768 3 6 0 -4.611069 -0.009887 -0.057065 4 6 0 -5.300426 1.184526 0.230158 5 6 0 -6.701037 1.202430 0.233299 6 6 0 -7.419593 0.038552 -0.047022 7 1 0 -2.716414 -0.932573 -0.540034 8 1 0 -7.298838 -2.052468 -0.574644 9 1 0 -4.821409 -2.098585 -0.586812 10 6 0 -3.129015 -0.055377 -0.007181 11 6 0 -4.516459 2.441130 0.481173 12 1 0 -7.232748 2.127609 0.453105 13 1 0 -8.507866 0.054449 -0.037207 14 1 0 -4.018910 2.441097 1.470072 15 8 0 -3.536437 2.591797 -0.553336 16 16 0 -2.324071 1.441452 -0.714765 17 8 0 -1.248520 1.726872 0.238033 18 1 0 -5.122605 3.364169 0.381946 19 1 0 -2.788317 -0.178184 1.045191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395710 0.000000 3 C 2.429418 1.405328 0.000000 4 C 2.799121 2.428404 1.408664 0.000000 5 C 2.419879 2.797825 2.433514 1.400729 0.000000 6 C 1.399397 2.423251 2.808960 2.425068 1.396250 7 H 4.032368 2.643939 2.162019 3.428180 4.586229 8 H 1.089259 2.156074 3.415279 3.888378 3.406537 9 H 2.153876 1.088360 2.165072 3.416975 3.886166 10 C 3.786117 2.503952 1.483591 2.511716 3.794635 11 C 4.300546 3.799555 2.511203 1.502221 2.523530 12 H 3.406535 3.887282 3.420872 2.161708 1.089490 13 H 2.160782 3.408966 3.897379 3.411192 2.157699 14 H 4.854934 4.259072 2.947901 2.181431 3.202766 15 O 4.926409 4.179374 2.858300 2.388709 3.544549 16 S 5.130194 4.008985 2.787348 3.133301 4.484839 17 O 6.224035 5.051715 3.796070 4.088049 5.477682 18 H 4.846494 4.600799 3.440735 2.192146 2.680795 19 H 4.299012 3.078400 2.136754 2.971860 4.227841 6 7 8 9 10 6 C 0.000000 7 H 4.827633 0.000000 8 H 2.159937 4.717412 0.000000 9 H 3.407241 2.406819 2.477889 0.000000 10 C 4.291791 1.106184 4.658091 2.715671 0.000000 11 C 3.805202 3.957891 5.389695 4.673607 2.897592 12 H 2.156200 5.545116 4.305076 4.975611 4.670966 13 H 1.088434 5.896437 2.487908 4.304369 5.380056 14 H 4.431528 4.137471 5.927134 5.048118 3.034234 15 O 4.674859 3.618535 5.977065 4.863328 2.733461 16 S 5.327133 2.412562 6.080741 4.334158 1.840953 17 O 6.404204 3.135721 7.179847 5.299059 2.602461 18 H 4.064468 5.010169 5.915320 5.556158 3.977326 19 H 4.763257 1.757046 5.146028 3.238030 1.112944 11 12 13 14 15 11 C 0.000000 12 H 2.734468 0.000000 13 H 4.679348 2.482806 0.000000 14 H 1.107012 3.385447 5.302707 0.000000 15 O 1.432952 3.858900 5.605321 2.085587 0.000000 16 S 2.690016 5.092135 6.373553 2.940286 1.679042 17 O 3.353909 6.001486 7.454587 3.114980 2.570784 18 H 1.108720 2.446804 4.752887 1.803947 1.996807 19 H 3.188322 5.041847 5.825714 2.924981 3.284474 16 17 18 19 16 S 0.000000 17 O 1.464957 0.000000 18 H 3.568109 4.208324 0.000000 19 H 2.436430 2.579092 4.293840 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 2.997935 -0.931232 0.162451 2 6 0 1.724737 -1.489864 0.040380 3 6 0 0.605295 -0.665235 -0.164034 4 6 0 0.779430 0.731348 -0.223741 5 6 0 2.060144 1.284368 -0.097320 6 6 0 3.168597 0.455694 0.087465 7 1 0 -0.789558 -2.307266 0.016092 8 1 0 3.861456 -1.577407 0.315015 9 1 0 1.601566 -2.569802 0.095973 10 6 0 -0.737833 -1.266073 -0.353887 11 6 0 -0.426436 1.614674 -0.373037 12 1 0 2.192870 2.364855 -0.141135 13 1 0 4.163160 0.888374 0.178687 14 1 0 -0.853258 1.582005 -1.393934 15 8 0 -1.418500 1.211434 0.579096 16 16 0 -2.086855 -0.325207 0.473165 17 8 0 -3.158142 -0.325190 -0.526056 18 1 0 -0.234306 2.670787 -0.095597 19 1 0 -0.970335 -1.340273 -1.439742 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4256119 0.6886230 0.5673382 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 341.1027966915 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\tutorial 3-opt+freqnaphthalene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 -0.000012 0.000007 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) = -0.789674962782E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 0.9977 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 0.000075570 -0.000024180 0.000005845 2 6 -0.000069400 -0.000019624 -0.000004682 3 6 -0.000007755 0.000075024 0.000043744 4 6 -0.000001536 -0.000027795 -0.000002226 5 6 -0.000067711 -0.000072040 -0.000015101 6 6 0.000026242 0.000080218 0.000011065 7 1 -0.000024149 0.000084112 0.000030291 8 1 -0.000006585 0.000006515 -0.000009780 9 1 0.000008571 0.000001771 0.000003199 10 6 0.000010315 -0.000283688 -0.000031225 11 6 0.000116422 0.000009801 -0.000088930 12 1 0.000013622 0.000010937 -0.000000502 13 1 -0.000000482 -0.000011042 0.000006478 14 1 -0.000004212 0.000014411 0.000015546 15 8 -0.000135098 0.000019839 0.000045782 16 16 0.000100769 0.000115559 -0.000043330 17 8 0.000026633 -0.000033063 0.000015634 18 1 -0.000017320 0.000001295 0.000015710 19 1 -0.000043897 0.000051951 0.000002484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283688 RMS 0.000059742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125787 RMS 0.000024878 Search for a local minimum. Step number 27 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 DE= -1.10D-06 DEPred=-9.66D-07 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 6.84D-03 DXNew= 4.0363D+00 2.0528D-02 Trust test= 1.14D+00 RLast= 6.84D-03 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00102 0.00624 0.00831 0.01425 0.01504 Eigenvalues --- 0.01960 0.02009 0.02136 0.02149 0.02188 Eigenvalues --- 0.02291 0.04673 0.06265 0.06537 0.06762 Eigenvalues --- 0.07169 0.09318 0.11444 0.11785 0.12662 Eigenvalues --- 0.13110 0.15799 0.15982 0.16005 0.16049 Eigenvalues --- 0.17815 0.19258 0.22004 0.22094 0.22678 Eigenvalues --- 0.23588 0.24382 0.26549 0.31970 0.33027 Eigenvalues --- 0.33668 0.33686 0.33736 0.33833 0.35746 Eigenvalues --- 0.36136 0.36817 0.38128 0.40772 0.44019 Eigenvalues --- 0.44463 0.47212 0.48773 0.51866 0.59765 Eigenvalues --- 1.05136 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.25492578D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27847 -0.33873 0.01729 0.01746 0.02551 Iteration 1 RMS(Cart)= 0.00020703 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63751 -0.00006 0.00002 -0.00012 -0.00010 2.63741 R2 2.64448 0.00002 0.00004 -0.00001 0.00003 2.64451 R3 2.05840 0.00000 0.00002 -0.00002 0.00000 2.05840 R4 2.65569 0.00001 0.00003 0.00003 0.00007 2.65575 R5 2.05670 0.00000 0.00001 0.00000 0.00001 2.05672 R6 2.66199 -0.00003 0.00004 -0.00010 -0.00006 2.66192 R7 2.80358 0.00000 0.00004 0.00002 0.00006 2.80364 R8 2.64699 0.00002 0.00004 -0.00002 0.00002 2.64701 R9 2.83879 0.00003 -0.00002 0.00008 0.00006 2.83885 R10 2.63853 -0.00006 0.00001 -0.00013 -0.00012 2.63841 R11 2.05884 0.00000 0.00003 -0.00002 0.00001 2.05885 R12 2.05684 0.00000 0.00003 -0.00003 0.00000 2.05684 R13 2.09038 -0.00009 -0.00022 -0.00018 -0.00040 2.08999 R14 3.47890 0.00013 0.00028 0.00036 0.00064 3.47953 R15 2.10316 -0.00002 -0.00015 0.00006 -0.00009 2.10307 R16 2.09195 0.00001 -0.00001 0.00004 0.00003 2.09198 R17 2.70789 -0.00008 -0.00025 0.00002 -0.00023 2.70766 R18 2.09518 0.00001 0.00005 0.00003 0.00008 2.09526 R19 3.17293 0.00007 0.00041 -0.00022 0.00019 3.17312 R20 2.76837 0.00002 -0.00019 0.00009 -0.00011 2.76826 A1 2.09815 0.00000 -0.00001 0.00000 -0.00001 2.09814 A2 2.09207 0.00001 -0.00002 0.00006 0.00004 2.09211 A3 2.09297 -0.00001 0.00003 -0.00006 -0.00003 2.09294 A4 2.09961 0.00000 0.00004 -0.00002 0.00003 2.09964 A5 2.08969 0.00001 -0.00004 0.00005 0.00001 2.08971 A6 2.09385 -0.00001 0.00000 -0.00004 -0.00004 2.09381 A7 2.08226 0.00000 -0.00004 0.00001 -0.00004 2.08222 A8 2.09685 -0.00002 -0.00010 -0.00009 -0.00019 2.09666 A9 2.10366 0.00002 0.00015 0.00007 0.00022 2.10389 A10 2.09511 -0.00001 0.00001 -0.00001 0.00000 2.09511 A11 2.08054 0.00000 0.00000 -0.00002 -0.00003 2.08051 A12 2.10687 0.00001 0.00000 0.00002 0.00002 2.10689 A13 2.09842 0.00000 0.00002 0.00000 0.00003 2.09845 A14 2.09359 -0.00002 -0.00006 -0.00009 -0.00014 2.09345 A15 2.09117 0.00002 0.00003 0.00008 0.00012 2.09129 A16 2.09265 0.00000 -0.00002 0.00002 -0.00001 2.09264 A17 2.09547 -0.00001 0.00002 -0.00007 -0.00005 2.09542 A18 2.09506 0.00001 0.00000 0.00005 0.00005 2.09511 A19 1.96138 0.00002 0.00008 0.00016 0.00024 1.96162 A20 1.98115 0.00000 -0.00012 0.00000 -0.00012 1.98104 A21 1.91876 -0.00003 0.00000 -0.00027 -0.00027 1.91849 A22 1.87185 0.00000 0.00000 0.00009 0.00009 1.87193 A23 1.82741 0.00003 0.00019 0.00027 0.00046 1.82787 A24 1.89579 -0.00001 -0.00014 -0.00023 -0.00037 1.89542 A25 1.96470 0.00000 -0.00003 0.00002 0.00000 1.96470 A26 1.90100 0.00002 0.00010 -0.00003 0.00008 1.90108 A27 1.97811 -0.00002 0.00001 -0.00005 -0.00005 1.97806 A28 1.91509 0.00000 0.00008 0.00010 0.00018 1.91527 A29 1.90254 -0.00001 -0.00019 -0.00016 -0.00034 1.90220 A30 1.79441 0.00000 0.00004 0.00012 0.00017 1.79458 A31 2.08427 0.00001 0.00003 0.00002 0.00005 2.08431 A32 1.77663 -0.00003 0.00000 -0.00009 -0.00009 1.77654 A33 1.80231 -0.00002 0.00001 -0.00018 -0.00017 1.80214 A34 1.91146 0.00004 -0.00006 0.00037 0.00031 1.91177 D1 0.00447 0.00000 -0.00010 0.00001 -0.00008 0.00438 D2 3.13738 0.00000 -0.00014 0.00000 -0.00014 3.13724 D3 -3.13546 0.00000 -0.00010 -0.00018 -0.00028 -3.13574 D4 -0.00254 -0.00001 -0.00015 -0.00019 -0.00034 -0.00288 D5 0.01067 0.00000 0.00014 -0.00009 0.00006 0.01073 D6 -3.13698 0.00000 0.00023 0.00000 0.00024 -3.13674 D7 -3.13260 0.00001 0.00015 0.00011 0.00025 -3.13234 D8 0.00294 0.00001 0.00024 0.00020 0.00044 0.00338 D9 -0.01692 0.00000 -0.00006 0.00014 0.00008 -0.01684 D10 3.09383 0.00000 -0.00002 -0.00012 -0.00014 3.09368 D11 3.13338 0.00000 -0.00001 0.00015 0.00013 3.13351 D12 -0.03907 0.00000 0.00002 -0.00011 -0.00008 -0.03915 D13 0.01439 0.00000 0.00017 -0.00021 -0.00004 0.01435 D14 -3.08833 0.00001 0.00002 0.00005 0.00006 -3.08826 D15 -3.09623 0.00001 0.00014 0.00005 0.00019 -3.09605 D16 0.08424 0.00001 -0.00002 0.00031 0.00029 0.08453 D17 0.33624 0.00001 0.00011 0.00009 0.00019 0.33644 D18 2.46427 0.00002 0.00008 0.00033 0.00041 2.46467 D19 -1.69162 -0.00002 -0.00018 -0.00017 -0.00035 -1.69197 D20 -2.83658 0.00001 0.00014 -0.00017 -0.00003 -2.83662 D21 -0.70856 0.00002 0.00012 0.00007 0.00018 -0.70838 D22 1.41874 -0.00002 -0.00014 -0.00043 -0.00058 1.41816 D23 0.00058 0.00000 -0.00012 0.00014 0.00001 0.00060 D24 -3.13884 0.00000 -0.00014 0.00023 0.00008 -3.13875 D25 3.10270 0.00000 0.00003 -0.00013 -0.00009 3.10261 D26 -0.03672 0.00000 0.00001 -0.00003 -0.00002 -0.03674 D27 -1.28775 -0.00001 -0.00015 -0.00036 -0.00051 -1.28826 D28 0.84030 0.00000 0.00000 -0.00023 -0.00023 0.84007 D29 2.82609 0.00001 0.00012 -0.00013 -0.00001 2.82608 D30 1.89299 -0.00001 -0.00030 -0.00010 -0.00041 1.89258 D31 -2.26215 0.00001 -0.00015 0.00003 -0.00013 -2.26227 D32 -0.27636 0.00002 -0.00003 0.00013 0.00010 -0.27626 D33 -0.01317 0.00000 -0.00003 0.00001 -0.00002 -0.01319 D34 3.13448 0.00000 -0.00013 -0.00008 -0.00020 3.13427 D35 3.12625 0.00000 -0.00001 -0.00008 -0.00009 3.12616 D36 -0.00929 0.00000 -0.00010 -0.00017 -0.00027 -0.00956 D37 0.41723 -0.00003 -0.00004 -0.00046 -0.00050 0.41673 D38 2.39942 -0.00001 -0.00010 -0.00015 -0.00025 2.39917 D39 2.59432 0.00000 -0.00002 -0.00018 -0.00020 2.59412 D40 -1.70667 0.00002 -0.00008 0.00013 0.00005 -1.70662 D41 -1.72280 0.00002 0.00014 0.00006 0.00020 -1.72260 D42 0.25939 0.00004 0.00008 0.00037 0.00045 0.25984 D43 -1.10292 -0.00001 0.00015 -0.00034 -0.00019 -1.10312 D44 1.05493 0.00001 0.00023 -0.00026 -0.00003 1.05490 D45 3.07730 0.00000 0.00007 -0.00033 -0.00026 3.07703 D46 0.46426 0.00001 -0.00013 0.00057 0.00044 0.46471 D47 -1.43511 0.00004 -0.00012 0.00069 0.00057 -1.43455 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000892 0.001800 YES RMS Displacement 0.000207 0.001200 YES Predicted change in Energy=-1.618936D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3957 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3994 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4053 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4087 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4007 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5022 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3963 -DE/DX = -0.0001 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1062 -DE/DX = -0.0001 ! ! R14 R(10,16) 1.841 -DE/DX = 0.0001 ! ! R15 R(10,19) 1.1129 -DE/DX = 0.0 ! ! R16 R(11,14) 1.107 -DE/DX = 0.0 ! ! R17 R(11,15) 1.433 -DE/DX = -0.0001 ! ! R18 R(11,18) 1.1087 -DE/DX = 0.0 ! ! R19 R(15,16) 1.679 -DE/DX = 0.0001 ! ! R20 R(16,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.215 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8668 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9181 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2988 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7306 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9688 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3045 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1406 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5311 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0412 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2061 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7146 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2308 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9539 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8152 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.8998 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0614 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0378 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.3787 -DE/DX = 0.0 ! ! A20 A(3,10,16) 113.5117 -DE/DX = 0.0 ! ! A21 A(3,10,19) 109.9368 -DE/DX = 0.0 ! ! A22 A(7,10,16) 107.249 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.7027 -DE/DX = 0.0 ! ! A24 A(16,10,19) 108.621 -DE/DX = 0.0 ! ! A25 A(4,11,14) 112.5692 -DE/DX = 0.0 ! ! A26 A(4,11,15) 108.9193 -DE/DX = 0.0 ! ! A27 A(4,11,18) 113.3371 -DE/DX = 0.0 ! ! A28 A(14,11,15) 109.7265 -DE/DX = 0.0 ! ! A29 A(14,11,18) 109.0075 -DE/DX = 0.0 ! ! A30 A(15,11,18) 102.8122 -DE/DX = 0.0 ! ! A31 A(11,15,16) 119.4196 -DE/DX = 0.0 ! ! A32 A(10,16,15) 101.7935 -DE/DX = 0.0 ! ! A33 A(10,16,17) 103.2645 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.5185 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2558 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.7586 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.6484 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1456 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6113 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7356 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4846 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.1686 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9692 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.2632 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.5292 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.2384 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8243 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -176.9481 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -177.401 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.8265 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 19.2652 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 141.192 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -96.9228 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -162.5243 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) -40.5975 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 81.2877 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0334 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.8421 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.7717 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.1038 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -73.7827 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 48.1455 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 161.9228 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 108.4603 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -129.6115 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -15.8342 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.7545 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.5923 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.1211 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.5321 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) 23.9053 -DE/DX = 0.0 ! ! D38 D(3,10,16,17) 137.4767 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 148.6436 -DE/DX = 0.0 ! ! D40 D(7,10,16,17) -97.785 -DE/DX = 0.0 ! ! D41 D(19,10,16,15) -98.7093 -DE/DX = 0.0 ! ! D42 D(19,10,16,17) 14.8621 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) -63.1928 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) 60.443 -DE/DX = 0.0 ! ! D45 D(18,11,15,16) 176.3161 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) 26.6004 -DE/DX = 0.0 ! ! D47 D(11,15,16,17) -82.2258 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.738513 -1.146375 -0.347671 2 6 0 -5.343057 -1.171747 -0.355768 3 6 0 -4.611069 -0.009887 -0.057065 4 6 0 -5.300426 1.184526 0.230158 5 6 0 -6.701037 1.202430 0.233299 6 6 0 -7.419593 0.038552 -0.047022 7 1 0 -2.716414 -0.932573 -0.540034 8 1 0 -7.298838 -2.052468 -0.574644 9 1 0 -4.821409 -2.098585 -0.586812 10 6 0 -3.129015 -0.055377 -0.007181 11 6 0 -4.516459 2.441130 0.481173 12 1 0 -7.232748 2.127609 0.453105 13 1 0 -8.507866 0.054449 -0.037207 14 1 0 -4.018910 2.441097 1.470072 15 8 0 -3.536437 2.591797 -0.553336 16 16 0 -2.324071 1.441452 -0.714765 17 8 0 -1.248520 1.726872 0.238033 18 1 0 -5.122605 3.364169 0.381946 19 1 0 -2.788317 -0.178184 1.045191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395710 0.000000 3 C 2.429418 1.405328 0.000000 4 C 2.799121 2.428404 1.408664 0.000000 5 C 2.419879 2.797825 2.433514 1.400729 0.000000 6 C 1.399397 2.423251 2.808960 2.425068 1.396250 7 H 4.032368 2.643939 2.162019 3.428180 4.586229 8 H 1.089259 2.156074 3.415279 3.888378 3.406537 9 H 2.153876 1.088360 2.165072 3.416975 3.886166 10 C 3.786117 2.503952 1.483591 2.511716 3.794635 11 C 4.300546 3.799555 2.511203 1.502221 2.523530 12 H 3.406535 3.887282 3.420872 2.161708 1.089490 13 H 2.160782 3.408966 3.897379 3.411192 2.157699 14 H 4.854934 4.259072 2.947901 2.181431 3.202766 15 O 4.926409 4.179374 2.858300 2.388709 3.544549 16 S 5.130194 4.008985 2.787348 3.133301 4.484839 17 O 6.224035 5.051715 3.796070 4.088049 5.477682 18 H 4.846494 4.600799 3.440735 2.192146 2.680795 19 H 4.299012 3.078400 2.136754 2.971860 4.227841 6 7 8 9 10 6 C 0.000000 7 H 4.827633 0.000000 8 H 2.159937 4.717412 0.000000 9 H 3.407241 2.406819 2.477889 0.000000 10 C 4.291791 1.106184 4.658091 2.715671 0.000000 11 C 3.805202 3.957891 5.389695 4.673607 2.897592 12 H 2.156200 5.545116 4.305076 4.975611 4.670966 13 H 1.088434 5.896437 2.487908 4.304369 5.380056 14 H 4.431528 4.137471 5.927134 5.048118 3.034234 15 O 4.674859 3.618535 5.977065 4.863328 2.733461 16 S 5.327133 2.412562 6.080741 4.334158 1.840953 17 O 6.404204 3.135721 7.179847 5.299059 2.602461 18 H 4.064468 5.010169 5.915320 5.556158 3.977326 19 H 4.763257 1.757046 5.146028 3.238030 1.112944 11 12 13 14 15 11 C 0.000000 12 H 2.734468 0.000000 13 H 4.679348 2.482806 0.000000 14 H 1.107012 3.385447 5.302707 0.000000 15 O 1.432952 3.858900 5.605321 2.085587 0.000000 16 S 2.690016 5.092135 6.373553 2.940286 1.679042 17 O 3.353909 6.001486 7.454587 3.114980 2.570784 18 H 1.108720 2.446804 4.752887 1.803947 1.996807 19 H 3.188322 5.041847 5.825714 2.924981 3.284474 16 17 18 19 16 S 0.000000 17 O 1.464957 0.000000 18 H 3.568109 4.208324 0.000000 19 H 2.436430 2.579092 4.293840 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 2.997935 -0.931232 0.162451 2 6 0 1.724737 -1.489864 0.040380 3 6 0 0.605295 -0.665235 -0.164034 4 6 0 0.779430 0.731348 -0.223741 5 6 0 2.060144 1.284368 -0.097320 6 6 0 3.168597 0.455694 0.087465 7 1 0 -0.789558 -2.307266 0.016092 8 1 0 3.861456 -1.577407 0.315015 9 1 0 1.601566 -2.569802 0.095973 10 6 0 -0.737833 -1.266073 -0.353887 11 6 0 -0.426436 1.614674 -0.373037 12 1 0 2.192870 2.364855 -0.141135 13 1 0 4.163160 0.888374 0.178687 14 1 0 -0.853258 1.582005 -1.393934 15 8 0 -1.418500 1.211434 0.579096 16 16 0 -2.086855 -0.325207 0.473165 17 8 0 -3.158142 -0.325190 -0.526056 18 1 0 -0.234306 2.670787 -0.095597 19 1 0 -0.970335 -1.340273 -1.439742 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4256119 0.6886230 0.5673382 ********************************************************************** 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 -- -1.16076 -1.11126 -1.07093 -1.00383 -0.98288 Alpha occ. eigenvalues -- -0.91674 -0.87005 -0.80692 -0.78788 -0.71639 Alpha occ. eigenvalues -- -0.65334 -0.62093 -0.60932 -0.58626 -0.56341 Alpha occ. eigenvalues -- -0.54420 -0.53561 -0.52806 -0.51841 -0.49443 Alpha occ. eigenvalues -- -0.47525 -0.46834 -0.45465 -0.44918 -0.40689 Alpha occ. eigenvalues -- -0.39929 -0.36566 -0.35816 -0.32688 Alpha virt. eigenvalues -- -0.00417 -0.00130 0.01083 0.03011 0.04481 Alpha virt. eigenvalues -- 0.08387 0.11188 0.12386 0.13382 0.15740 Alpha virt. eigenvalues -- 0.16467 0.16924 0.17405 0.17630 0.18294 Alpha virt. eigenvalues -- 0.19066 0.19569 0.19953 0.20468 0.20774 Alpha virt. eigenvalues -- 0.20974 0.21369 0.21551 0.21823 0.22186 Alpha virt. eigenvalues -- 0.22967 0.23371 0.26557 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111136 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207625 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904229 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100444 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125079 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166739 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 0.811284 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854122 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846412 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.612211 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020647 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851087 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 0.849136 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861599 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558916 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.779453 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703671 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845413 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 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.790797 Mulliken charges: 1 1 C -0.111136 2 C -0.207625 3 C 0.095771 4 C -0.100444 5 C -0.125079 6 C -0.166739 7 H 0.188716 8 H 0.145878 9 H 0.153588 10 C -0.612211 11 C -0.020647 12 H 0.148913 13 H 0.150864 14 H 0.138401 15 O -0.558916 16 S 1.220547 17 O -0.703671 18 H 0.154587 19 H 0.209203 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034741 2 C -0.054037 3 C 0.095771 4 C -0.100444 5 C 0.023834 6 C -0.015874 10 C -0.214293 11 C 0.272342 15 O -0.558916 16 S 1.220547 17 O -0.703671 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9754 Y= -0.9247 Z= 0.8304 Tot= 4.1652 N-N= 3.411027966915D+02 E-N=-6.104231731815D+02 KE=-3.436850724639D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RPM6|ZDO|C8H8O2S1|HJK114|22-Nov-20 16|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ||Title Card Required||0,1|C,-6.7385125883,-1.1463745915,-0.3476710099 |C,-5.3430570389,-1.1717465907,-0.3557678167|C,-4.6110687778,-0.009887 0554,-0.0570649557|C,-5.3004258956,1.1845262905,0.2301575716|C,-6.7010 367756,1.20242986,0.2332991337|C,-7.419592835,0.0385519503,-0.04702191 53|H,-2.7164138305,-0.9325725415,-0.5400342033|H,-7.2988381566,-2.0524 676259,-0.5746438327|H,-4.8214086777,-2.0985852447,-0.5868121172|C,-3. 1290146849,-0.0553773645,-0.0071811719|C,-4.5164586135,2.4411304989,0. 4811730694|H,-7.2327482857,2.1276093803,0.4531049043|H,-8.5078659863,0 .0544491287,-0.0372073744|H,-4.0189098079,2.4410968741,1.4700721999|O, -3.536437392,2.5917968871,-0.5533363259|S,-2.324071497,1.4414520259,-0 .714765055|O,-1.2485197112,1.7268716057,0.2380330476|H,-5.1226047089,3 .3641692436,0.3819455649|H,-2.7883171566,-0.1781840508,1.0451911666||V ersion=EM64W-G09RevD.01|State=1-A|HF=-0.0789675|RMSD=6.945e-009|RMSF=5 .974e-005|Dipole=-1.3282588,-0.9004657,-0.3320475|PG=C01 [X(C8H8O2S1)] ||@ DO YOU KNOW THAT THE LETTERS IN "EPISCOPAL", WHEN REARRANGED, SPELL "PEPSI COLA"? Job cpu time: 0 days 0 hours 1 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 15:42:19 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 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; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\tutorial 3-opt+freqnaphthalene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-6.7385125883,-1.1463745915,-0.3476710099 C,0,-5.3430570389,-1.1717465907,-0.3557678167 C,0,-4.6110687778,-0.0098870554,-0.0570649557 C,0,-5.3004258956,1.1845262905,0.2301575716 C,0,-6.7010367756,1.20242986,0.2332991337 C,0,-7.419592835,0.0385519503,-0.0470219153 H,0,-2.7164138305,-0.9325725415,-0.5400342033 H,0,-7.2988381566,-2.0524676259,-0.5746438327 H,0,-4.8214086777,-2.0985852447,-0.5868121172 C,0,-3.1290146849,-0.0553773645,-0.0071811719 C,0,-4.5164586135,2.4411304989,0.4811730694 H,0,-7.2327482857,2.1276093803,0.4531049043 H,0,-8.5078659863,0.0544491287,-0.0372073744 H,0,-4.0189098079,2.4410968741,1.4700721999 O,0,-3.536437392,2.5917968871,-0.5533363259 S,0,-2.324071497,1.4414520259,-0.714765055 O,0,-1.2485197112,1.7268716057,0.2380330476 H,0,-5.1226047089,3.3641692436,0.3819455649 H,0,-2.7883171566,-0.1781840508,1.0451911666 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3957 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3994 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4053 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4087 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4007 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5022 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3963 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1062 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.841 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1129 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.107 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.433 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1087 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.679 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.215 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.8668 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9181 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2988 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.7306 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9688 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3045 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1406 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.5311 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0412 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.2061 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7146 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2308 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9539 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.8152 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.8998 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0614 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0378 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 112.3787 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 113.5117 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 109.9368 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 107.249 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 104.7027 calculate D2E/DX2 analytically ! ! A24 A(16,10,19) 108.621 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 112.5692 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 108.9193 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 113.3371 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 109.7265 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 109.0075 calculate D2E/DX2 analytically ! ! A30 A(15,11,18) 102.8122 calculate D2E/DX2 analytically ! ! A31 A(11,15,16) 119.4196 calculate D2E/DX2 analytically ! ! A32 A(10,16,15) 101.7935 calculate D2E/DX2 analytically ! ! A33 A(10,16,17) 103.2645 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 109.5185 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.2558 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.7586 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.6484 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.1456 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6113 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7356 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.4846 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.1686 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.9692 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 177.2632 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.5292 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -2.2384 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8243 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -176.9481 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -177.401 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 4.8265 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 19.2652 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) 141.192 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -96.9228 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -162.5243 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) -40.5975 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 81.2877 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0334 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.8421 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 177.7717 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -2.1038 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -73.7827 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) 48.1455 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 161.9228 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 108.4603 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) -129.6115 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -15.8342 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.7545 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.5923 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.1211 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.5321 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,15) 23.9053 calculate D2E/DX2 analytically ! ! D38 D(3,10,16,17) 137.4767 calculate D2E/DX2 analytically ! ! D39 D(7,10,16,15) 148.6436 calculate D2E/DX2 analytically ! ! D40 D(7,10,16,17) -97.785 calculate D2E/DX2 analytically ! ! D41 D(19,10,16,15) -98.7093 calculate D2E/DX2 analytically ! ! D42 D(19,10,16,17) 14.8621 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,16) -63.1928 calculate D2E/DX2 analytically ! ! D44 D(14,11,15,16) 60.443 calculate D2E/DX2 analytically ! ! D45 D(18,11,15,16) 176.3161 calculate D2E/DX2 analytically ! ! D46 D(11,15,16,10) 26.6004 calculate D2E/DX2 analytically ! ! D47 D(11,15,16,17) -82.2258 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.738513 -1.146375 -0.347671 2 6 0 -5.343057 -1.171747 -0.355768 3 6 0 -4.611069 -0.009887 -0.057065 4 6 0 -5.300426 1.184526 0.230158 5 6 0 -6.701037 1.202430 0.233299 6 6 0 -7.419593 0.038552 -0.047022 7 1 0 -2.716414 -0.932573 -0.540034 8 1 0 -7.298838 -2.052468 -0.574644 9 1 0 -4.821409 -2.098585 -0.586812 10 6 0 -3.129015 -0.055377 -0.007181 11 6 0 -4.516459 2.441130 0.481173 12 1 0 -7.232748 2.127609 0.453105 13 1 0 -8.507866 0.054449 -0.037207 14 1 0 -4.018910 2.441097 1.470072 15 8 0 -3.536437 2.591797 -0.553336 16 16 0 -2.324071 1.441452 -0.714765 17 8 0 -1.248520 1.726872 0.238033 18 1 0 -5.122605 3.364169 0.381946 19 1 0 -2.788317 -0.178184 1.045191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395710 0.000000 3 C 2.429418 1.405328 0.000000 4 C 2.799121 2.428404 1.408664 0.000000 5 C 2.419879 2.797825 2.433514 1.400729 0.000000 6 C 1.399397 2.423251 2.808960 2.425068 1.396250 7 H 4.032368 2.643939 2.162019 3.428180 4.586229 8 H 1.089259 2.156074 3.415279 3.888378 3.406537 9 H 2.153876 1.088360 2.165072 3.416975 3.886166 10 C 3.786117 2.503952 1.483591 2.511716 3.794635 11 C 4.300546 3.799555 2.511203 1.502221 2.523530 12 H 3.406535 3.887282 3.420872 2.161708 1.089490 13 H 2.160782 3.408966 3.897379 3.411192 2.157699 14 H 4.854934 4.259072 2.947901 2.181431 3.202766 15 O 4.926409 4.179374 2.858300 2.388709 3.544549 16 S 5.130194 4.008985 2.787348 3.133301 4.484839 17 O 6.224035 5.051715 3.796070 4.088049 5.477682 18 H 4.846494 4.600799 3.440735 2.192146 2.680795 19 H 4.299012 3.078400 2.136754 2.971860 4.227841 6 7 8 9 10 6 C 0.000000 7 H 4.827633 0.000000 8 H 2.159937 4.717412 0.000000 9 H 3.407241 2.406819 2.477889 0.000000 10 C 4.291791 1.106184 4.658091 2.715671 0.000000 11 C 3.805202 3.957891 5.389695 4.673607 2.897592 12 H 2.156200 5.545116 4.305076 4.975611 4.670966 13 H 1.088434 5.896437 2.487908 4.304369 5.380056 14 H 4.431528 4.137471 5.927134 5.048118 3.034234 15 O 4.674859 3.618535 5.977065 4.863328 2.733461 16 S 5.327133 2.412562 6.080741 4.334158 1.840953 17 O 6.404204 3.135721 7.179847 5.299059 2.602461 18 H 4.064468 5.010169 5.915320 5.556158 3.977326 19 H 4.763257 1.757046 5.146028 3.238030 1.112944 11 12 13 14 15 11 C 0.000000 12 H 2.734468 0.000000 13 H 4.679348 2.482806 0.000000 14 H 1.107012 3.385447 5.302707 0.000000 15 O 1.432952 3.858900 5.605321 2.085587 0.000000 16 S 2.690016 5.092135 6.373553 2.940286 1.679042 17 O 3.353909 6.001486 7.454587 3.114980 2.570784 18 H 1.108720 2.446804 4.752887 1.803947 1.996807 19 H 3.188322 5.041847 5.825714 2.924981 3.284474 16 17 18 19 16 S 0.000000 17 O 1.464957 0.000000 18 H 3.568109 4.208324 0.000000 19 H 2.436430 2.579092 4.293840 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 2.997935 -0.931232 0.162451 2 6 0 1.724737 -1.489864 0.040380 3 6 0 0.605295 -0.665235 -0.164034 4 6 0 0.779430 0.731348 -0.223741 5 6 0 2.060144 1.284368 -0.097320 6 6 0 3.168597 0.455694 0.087465 7 1 0 -0.789558 -2.307266 0.016092 8 1 0 3.861456 -1.577407 0.315015 9 1 0 1.601566 -2.569802 0.095973 10 6 0 -0.737833 -1.266073 -0.353887 11 6 0 -0.426436 1.614674 -0.373037 12 1 0 2.192870 2.364855 -0.141135 13 1 0 4.163160 0.888374 0.178687 14 1 0 -0.853258 1.582005 -1.393934 15 8 0 -1.418500 1.211434 0.579096 16 16 0 -2.086855 -0.325207 0.473165 17 8 0 -3.158142 -0.325190 -0.526056 18 1 0 -0.234306 2.670787 -0.095597 19 1 0 -0.970335 -1.340273 -1.439742 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4256119 0.6886230 0.5673382 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 341.1027966915 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\tutorial 3-opt+freqnaphthalene.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) = -0.789674962776E-01 A.U. after 2 cycles NFock= 1 Conv=0.19D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.17D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.67D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.69D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.00D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.47 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 -- -1.16076 -1.11126 -1.07093 -1.00383 -0.98288 Alpha occ. eigenvalues -- -0.91674 -0.87005 -0.80692 -0.78788 -0.71639 Alpha occ. eigenvalues -- -0.65334 -0.62093 -0.60932 -0.58626 -0.56341 Alpha occ. eigenvalues -- -0.54420 -0.53561 -0.52806 -0.51841 -0.49443 Alpha occ. eigenvalues -- -0.47525 -0.46834 -0.45465 -0.44918 -0.40689 Alpha occ. eigenvalues -- -0.39929 -0.36566 -0.35816 -0.32688 Alpha virt. eigenvalues -- -0.00417 -0.00130 0.01083 0.03011 0.04481 Alpha virt. eigenvalues -- 0.08387 0.11188 0.12386 0.13382 0.15740 Alpha virt. eigenvalues -- 0.16467 0.16924 0.17405 0.17630 0.18294 Alpha virt. eigenvalues -- 0.19066 0.19569 0.19953 0.20468 0.20774 Alpha virt. eigenvalues -- 0.20974 0.21369 0.21551 0.21823 0.22186 Alpha virt. eigenvalues -- 0.22967 0.23371 0.26557 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111137 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207625 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904229 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100443 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125079 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166739 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 0.811284 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854122 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846412 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.612211 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020647 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851087 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 0.849136 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861599 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558916 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.779453 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703671 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845413 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 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.790797 Mulliken charges: 1 1 C -0.111137 2 C -0.207625 3 C 0.095771 4 C -0.100443 5 C -0.125079 6 C -0.166739 7 H 0.188716 8 H 0.145878 9 H 0.153588 10 C -0.612211 11 C -0.020647 12 H 0.148913 13 H 0.150864 14 H 0.138401 15 O -0.558916 16 S 1.220547 17 O -0.703671 18 H 0.154587 19 H 0.209203 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034741 2 C -0.054037 3 C 0.095771 4 C -0.100443 5 C 0.023834 6 C -0.015874 10 C -0.214293 11 C 0.272342 15 O -0.558916 16 S 1.220547 17 O -0.703671 APT charges: 1 1 C -0.104325 2 C -0.271680 3 C 0.210486 4 C -0.146035 5 C -0.105669 6 C -0.263745 7 H 0.214188 8 H 0.181979 9 H 0.180910 10 C -0.821653 11 C 0.101710 12 H 0.173456 13 H 0.194155 14 H 0.108359 15 O -0.760458 16 S 1.588016 17 O -0.817292 18 H 0.129595 19 H 0.207980 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077654 2 C -0.090771 3 C 0.210486 4 C -0.146035 5 C 0.067787 6 C -0.069590 10 C -0.399485 11 C 0.339663 15 O -0.760458 16 S 1.588016 17 O -0.817292 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9754 Y= -0.9247 Z= 0.8304 Tot= 4.1652 N-N= 3.411027966915D+02 E-N=-6.104231731864D+02 KE=-3.436850724669D+01 Exact polarizability: 141.990 3.494 102.857 8.214 0.307 38.562 Approx polarizability: 106.381 5.829 95.496 10.290 0.283 30.837 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 --- -2.0592 -1.4658 -0.0738 0.3175 0.4368 1.4488 Low frequencies --- 46.0008 115.6943 147.1907 Diagonal vibrational polarizability: 36.8963659 35.4522200 54.4035698 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 -- 45.9994 115.6942 147.1907 Red. masses -- 5.4349 4.9198 3.6142 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5096 3.4667 5.3421 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.11 -0.06 0.04 0.21 0.00 -0.04 0.03 2 6 -0.03 -0.01 -0.06 -0.04 0.02 0.16 -0.04 0.02 0.16 3 6 0.00 0.02 -0.13 -0.02 0.00 -0.06 0.00 0.06 0.09 4 6 0.02 0.02 -0.06 -0.02 0.00 -0.14 0.04 0.05 0.08 5 6 0.01 0.00 0.10 -0.02 0.01 -0.20 0.09 -0.01 -0.10 6 6 -0.02 -0.02 0.19 -0.04 0.03 -0.03 0.07 -0.06 -0.17 7 1 -0.05 0.01 -0.48 -0.02 -0.05 -0.36 -0.03 0.03 -0.27 8 1 -0.06 -0.04 0.17 -0.08 0.07 0.42 -0.03 -0.07 0.05 9 1 -0.05 -0.01 -0.12 -0.05 0.03 0.31 -0.10 0.03 0.28 10 6 -0.01 0.09 -0.25 -0.01 0.01 -0.18 0.01 0.09 -0.09 11 6 0.02 0.01 -0.14 -0.06 -0.03 0.01 0.07 0.10 0.16 12 1 0.03 0.00 0.16 -0.02 0.00 -0.36 0.15 -0.02 -0.19 13 1 -0.02 -0.04 0.32 -0.04 0.04 -0.06 0.11 -0.11 -0.36 14 1 0.05 -0.05 -0.15 -0.23 -0.03 0.08 0.17 0.32 0.11 15 8 0.00 0.05 -0.15 0.13 -0.12 0.19 -0.08 0.01 -0.04 16 16 0.09 -0.01 0.04 0.04 -0.08 -0.01 -0.02 -0.02 -0.05 17 8 -0.14 -0.12 0.29 0.03 0.20 0.00 -0.09 -0.17 0.02 18 1 0.01 0.02 -0.20 -0.06 -0.03 0.00 0.09 0.04 0.39 19 1 -0.06 0.34 -0.25 0.00 0.20 -0.19 0.10 0.26 -0.12 4 5 6 A A A Frequencies -- 236.7630 270.8700 296.4945 Red. masses -- 3.9127 4.8670 5.1570 Frc consts -- 0.1292 0.2104 0.2671 IR Inten -- 13.5301 3.1743 19.9120 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 -0.12 -0.09 -0.06 -0.08 0.01 -0.02 -0.05 2 6 0.07 0.00 0.13 -0.12 -0.03 0.10 -0.02 0.04 0.01 3 6 0.04 -0.05 0.15 -0.05 0.03 0.05 0.02 0.09 0.02 4 6 0.02 -0.04 0.14 -0.08 0.03 0.06 0.11 0.08 -0.03 5 6 -0.01 0.02 0.13 -0.08 0.00 0.10 0.11 0.05 0.05 6 6 0.05 0.04 -0.11 -0.09 -0.06 -0.09 0.08 -0.02 0.03 7 1 -0.05 -0.04 -0.27 -0.07 -0.04 -0.41 -0.04 0.14 -0.10 8 1 0.13 0.05 -0.31 -0.08 -0.07 -0.20 -0.01 -0.07 -0.13 9 1 0.10 0.00 0.24 -0.17 -0.02 0.20 -0.07 0.05 0.03 10 6 0.02 0.02 -0.08 -0.01 0.06 -0.10 -0.03 0.17 0.01 11 6 -0.02 -0.13 -0.09 -0.09 0.00 -0.08 -0.02 -0.12 -0.13 12 1 -0.07 0.03 0.23 -0.05 0.00 0.21 0.15 0.04 0.10 13 1 0.05 0.06 -0.29 -0.06 -0.09 -0.22 0.10 -0.07 0.06 14 1 0.05 -0.37 -0.12 -0.13 -0.21 -0.06 -0.17 -0.49 -0.05 15 8 -0.04 -0.02 -0.07 -0.04 0.10 0.04 0.21 -0.13 0.16 16 16 -0.02 -0.05 -0.03 0.12 0.01 0.08 -0.15 0.06 0.01 17 8 -0.11 0.22 0.07 0.29 -0.10 -0.12 -0.07 -0.19 -0.08 18 1 -0.11 -0.06 -0.31 -0.12 0.06 -0.30 -0.19 -0.02 -0.46 19 1 0.15 0.24 -0.12 -0.04 0.37 -0.13 -0.03 0.29 0.00 7 8 9 A A A Frequencies -- 341.2513 351.4143 431.1317 Red. masses -- 3.8800 4.5214 3.4650 Frc consts -- 0.2662 0.3290 0.3795 IR Inten -- 7.6099 13.0978 39.4610 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.06 -0.07 -0.01 0.07 -0.08 -0.01 -0.06 0.07 2 6 -0.16 0.08 0.07 0.00 -0.02 0.15 0.00 -0.03 -0.08 3 6 -0.06 0.18 -0.01 -0.04 -0.11 -0.04 0.04 0.05 0.07 4 6 0.03 0.17 -0.05 -0.06 -0.11 -0.06 -0.05 0.07 0.14 5 6 0.07 0.05 0.10 -0.14 0.00 0.15 -0.01 -0.01 -0.05 6 6 0.00 -0.07 -0.01 -0.07 0.07 -0.07 -0.04 -0.07 -0.03 7 1 0.23 0.00 0.37 -0.11 -0.05 0.15 0.09 0.06 0.27 8 1 -0.15 -0.15 -0.19 0.04 0.11 -0.19 -0.02 -0.05 0.17 9 1 -0.29 0.10 0.20 0.05 -0.01 0.42 -0.03 -0.04 -0.30 10 6 0.03 -0.08 0.10 -0.03 -0.12 -0.05 0.10 -0.02 0.00 11 6 -0.01 0.11 -0.07 0.08 0.06 0.02 -0.13 -0.03 -0.01 12 1 0.16 0.05 0.26 -0.26 0.03 0.40 0.08 -0.03 -0.21 13 1 0.04 -0.17 -0.02 -0.08 0.12 -0.16 -0.02 -0.07 -0.12 14 1 -0.01 0.12 -0.07 -0.01 0.23 0.06 -0.18 -0.41 0.01 15 8 0.08 -0.11 -0.07 0.19 0.00 0.09 -0.02 0.10 0.15 16 16 0.05 -0.11 -0.03 0.06 0.11 -0.11 0.09 0.03 -0.13 17 8 -0.02 0.07 0.05 -0.08 -0.11 0.05 -0.08 -0.03 0.06 18 1 -0.13 0.10 0.02 0.23 0.01 0.12 -0.20 0.08 -0.41 19 1 0.06 -0.42 0.12 -0.03 -0.30 -0.03 0.23 -0.31 0.00 10 11 12 A A A Frequencies -- 445.7202 468.6252 558.3232 Red. masses -- 3.0392 3.5916 4.0359 Frc consts -- 0.3557 0.4647 0.7412 IR Inten -- 9.8772 0.2448 5.8461 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.13 -0.14 0.10 0.14 -0.03 0.09 -0.10 2 6 -0.04 -0.03 -0.02 -0.08 0.01 -0.14 -0.09 0.15 0.06 3 6 -0.06 -0.01 0.26 -0.10 -0.02 0.02 -0.15 -0.01 -0.09 4 6 -0.02 -0.02 0.06 0.05 -0.03 0.22 0.08 -0.04 0.07 5 6 -0.03 0.03 -0.15 0.01 0.08 0.04 0.13 -0.05 -0.07 6 6 -0.08 0.04 0.16 0.01 0.07 -0.14 0.19 0.07 0.11 7 1 -0.11 -0.07 -0.21 -0.07 -0.07 -0.02 -0.07 -0.09 0.07 8 1 0.00 0.02 -0.42 -0.19 0.10 0.43 -0.11 -0.07 -0.28 9 1 0.01 -0.04 -0.21 0.03 -0.02 -0.43 -0.04 0.15 0.26 10 6 -0.02 0.00 0.01 -0.09 -0.06 -0.01 -0.12 -0.15 -0.10 11 6 0.06 0.04 -0.02 0.13 -0.03 -0.01 0.03 -0.11 0.06 12 1 -0.01 0.01 -0.49 -0.05 0.08 -0.04 0.08 -0.04 -0.24 13 1 -0.11 0.05 0.42 0.08 -0.02 -0.45 0.18 0.02 0.30 14 1 0.09 0.11 -0.03 0.27 -0.15 -0.07 0.05 -0.36 0.05 15 8 0.10 -0.04 -0.03 0.11 -0.07 -0.08 -0.08 0.13 0.07 16 16 0.04 -0.01 -0.03 0.01 0.00 0.02 0.02 -0.01 -0.01 17 8 0.00 -0.01 0.01 0.03 -0.01 -0.01 0.02 -0.02 0.00 18 1 0.07 0.02 0.05 0.03 0.00 -0.08 0.02 -0.04 -0.22 19 1 0.17 0.21 -0.05 -0.11 -0.06 0.00 -0.20 -0.34 -0.05 13 14 15 A A A Frequencies -- 578.5016 643.6146 692.3365 Red. masses -- 5.4946 7.7045 4.5160 Frc consts -- 1.0834 1.8804 1.2754 IR Inten -- 5.6276 72.1692 23.5989 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.02 0.08 -0.05 0.03 0.03 0.09 -0.08 -0.03 2 6 0.08 0.25 -0.06 0.00 -0.06 -0.05 0.06 -0.02 0.08 3 6 -0.14 0.02 0.13 0.00 -0.02 0.10 0.08 0.01 -0.21 4 6 -0.18 0.03 0.01 0.05 -0.04 -0.16 -0.06 0.06 0.28 5 6 -0.05 -0.28 0.05 0.00 0.03 0.05 -0.05 0.04 -0.06 6 6 0.17 -0.06 -0.01 0.00 0.03 -0.05 -0.14 -0.04 0.05 7 1 -0.11 -0.16 -0.24 0.03 -0.09 -0.17 0.25 -0.04 0.05 8 1 0.11 -0.15 0.10 -0.04 0.07 0.16 0.16 0.01 -0.18 9 1 0.11 0.22 -0.33 0.05 -0.07 -0.15 -0.03 0.00 0.30 10 6 -0.09 -0.11 -0.04 -0.02 0.01 0.08 0.08 -0.10 -0.11 11 6 -0.09 0.19 -0.11 0.13 0.11 -0.06 0.06 0.14 -0.04 12 1 -0.01 -0.27 0.00 -0.06 0.05 0.32 0.07 0.00 -0.50 13 1 0.09 0.15 -0.20 0.01 -0.01 -0.08 -0.16 0.02 0.03 14 1 -0.15 0.26 -0.07 0.00 0.09 0.00 0.21 -0.08 -0.10 15 8 0.09 -0.03 -0.01 0.13 0.44 0.12 0.12 0.06 -0.03 16 16 -0.02 0.00 0.02 -0.09 -0.25 -0.01 -0.10 -0.03 0.07 17 8 0.01 -0.01 -0.01 -0.07 -0.02 -0.05 -0.01 0.00 -0.03 18 1 -0.09 0.17 -0.03 0.46 0.12 -0.31 -0.07 0.20 -0.21 19 1 -0.04 0.10 -0.06 0.12 0.20 0.01 -0.14 -0.22 -0.03 16 17 18 A A A Frequencies -- 743.2246 798.4190 831.0312 Red. masses -- 4.8034 1.2223 5.2327 Frc consts -- 1.5633 0.4591 2.1292 IR Inten -- 26.8613 50.1277 8.1684 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.03 -0.02 0.01 0.06 -0.22 0.17 -0.06 2 6 0.01 0.04 0.01 0.00 -0.01 0.05 -0.05 -0.27 -0.01 3 6 -0.01 -0.03 -0.14 0.01 0.00 -0.02 0.10 -0.08 -0.06 4 6 -0.07 -0.06 0.14 0.00 -0.01 -0.04 -0.07 0.02 0.08 5 6 -0.08 -0.12 -0.03 0.00 0.00 0.05 0.06 -0.15 0.03 6 6 0.01 0.01 0.01 0.01 0.01 0.06 0.27 0.12 0.04 7 1 -0.20 0.39 0.39 0.01 0.11 0.18 0.07 -0.05 -0.12 8 1 0.02 0.01 0.08 0.06 -0.03 -0.54 -0.23 0.13 0.05 9 1 -0.01 0.06 0.35 0.06 -0.04 -0.40 0.12 -0.25 0.28 10 6 -0.20 0.37 0.16 -0.01 0.05 -0.03 0.11 0.00 0.05 11 6 0.02 0.00 0.01 -0.01 -0.01 -0.02 -0.14 0.19 -0.09 12 1 -0.14 -0.11 -0.14 0.03 -0.02 -0.34 -0.02 -0.14 -0.22 13 1 -0.07 0.15 0.11 0.08 -0.04 -0.55 0.31 -0.02 0.02 14 1 0.13 -0.08 -0.04 -0.05 0.10 0.01 -0.20 0.20 -0.05 15 8 0.05 -0.01 -0.02 -0.01 0.01 0.01 0.01 -0.03 0.01 16 16 0.09 -0.10 -0.06 0.00 -0.01 0.01 -0.01 0.01 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 18 1 0.02 0.02 -0.07 0.07 -0.05 0.08 -0.21 0.18 -0.04 19 1 -0.24 0.05 0.16 -0.04 -0.14 0.00 0.09 0.19 0.03 19 20 21 A A A Frequencies -- 862.9445 881.3090 902.3645 Red. masses -- 1.7948 2.9446 1.4704 Frc consts -- 0.7875 1.3475 0.7054 IR Inten -- 82.7436 5.0353 11.7845 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.02 -0.09 0.02 -0.02 0.03 -0.02 -0.06 2 6 0.01 0.01 -0.03 -0.06 0.14 -0.06 0.03 -0.01 -0.09 3 6 0.00 -0.03 -0.08 0.01 0.10 -0.04 -0.02 0.00 0.07 4 6 0.03 0.03 -0.01 -0.06 -0.07 0.00 0.02 0.00 -0.02 5 6 0.02 0.07 0.03 -0.08 -0.16 0.04 0.02 0.05 0.10 6 6 -0.03 -0.02 0.05 -0.02 0.01 0.03 -0.01 0.00 0.04 7 1 -0.07 -0.29 -0.49 0.42 -0.06 -0.17 -0.11 0.07 0.13 8 1 0.05 -0.03 -0.15 -0.18 -0.09 0.04 -0.01 0.03 0.41 9 1 -0.01 0.02 0.19 -0.23 0.17 0.21 -0.06 0.03 0.54 10 6 -0.05 -0.09 0.17 0.22 0.01 0.06 -0.04 0.01 -0.06 11 6 -0.01 0.02 0.02 0.08 -0.15 0.02 -0.03 -0.02 -0.04 12 1 0.11 0.04 -0.25 -0.18 -0.15 -0.27 0.11 0.01 -0.53 13 1 0.03 -0.07 -0.35 -0.03 0.07 -0.20 0.04 -0.05 -0.24 14 1 -0.03 -0.07 0.03 0.10 0.00 0.01 -0.09 0.18 0.00 15 8 -0.01 0.00 0.01 0.02 0.02 -0.01 -0.01 0.01 0.01 16 16 0.03 0.01 -0.04 -0.02 0.02 0.00 0.00 0.00 0.01 17 8 -0.04 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 18 1 -0.08 0.05 -0.07 0.30 -0.19 0.10 0.09 -0.07 0.13 19 1 -0.21 0.51 0.11 0.24 0.27 0.02 0.08 -0.19 -0.05 22 23 24 A A A Frequencies -- 949.1299 971.6020 984.8558 Red. masses -- 1.5612 1.7186 1.7035 Frc consts -- 0.8286 0.9559 0.9735 IR Inten -- 8.8172 6.7298 0.6989 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.05 0.01 0.01 -0.09 0.02 -0.02 -0.14 2 6 0.00 -0.02 -0.11 -0.02 0.00 0.08 -0.01 0.01 0.08 3 6 0.00 -0.01 0.05 0.00 -0.01 0.00 0.00 0.01 -0.02 4 6 0.01 0.01 -0.04 0.01 0.01 -0.11 -0.01 0.00 0.05 5 6 -0.02 -0.04 -0.08 -0.05 -0.04 0.09 0.02 0.00 -0.10 6 6 -0.01 0.00 0.09 -0.01 -0.01 0.00 -0.01 0.01 0.15 7 1 -0.08 0.05 0.08 0.01 0.01 0.02 0.04 -0.01 -0.02 8 1 0.03 0.00 -0.24 -0.05 0.05 0.43 -0.07 0.03 0.55 9 1 -0.04 0.02 0.47 0.07 -0.03 -0.35 0.02 -0.02 -0.28 10 6 0.01 0.01 -0.03 0.01 0.01 0.00 0.00 0.00 0.01 11 6 0.05 0.06 0.07 0.08 0.08 0.10 -0.03 -0.02 -0.03 12 1 -0.08 -0.01 0.38 0.01 -0.06 -0.40 -0.04 0.03 0.40 13 1 0.03 0.02 -0.46 -0.04 0.07 -0.03 0.08 -0.06 -0.57 14 1 0.13 -0.33 0.02 0.13 -0.46 0.05 -0.03 0.14 -0.02 15 8 -0.01 -0.02 -0.02 -0.02 -0.03 -0.02 0.01 0.01 0.01 16 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.02 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 18 1 -0.20 0.16 -0.23 -0.24 0.21 -0.34 0.07 -0.06 0.10 19 1 0.17 -0.11 -0.05 0.01 0.00 0.00 -0.07 0.03 0.02 25 26 27 A A A Frequencies -- 1048.1797 1068.0177 1084.4488 Red. masses -- 1.8491 6.4778 2.4286 Frc consts -- 1.1970 4.3535 1.6828 IR Inten -- 79.2037 150.6445 79.3733 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.01 0.03 0.11 -0.01 0.02 0.03 0.00 2 6 0.08 -0.04 -0.01 -0.11 0.03 -0.02 -0.02 -0.05 -0.01 3 6 -0.05 0.08 0.06 0.08 -0.10 0.02 0.02 0.00 0.06 4 6 -0.04 -0.06 -0.01 0.07 0.11 -0.02 0.02 0.06 -0.04 5 6 0.06 -0.02 0.00 -0.12 -0.01 -0.01 -0.04 -0.01 0.01 6 6 -0.02 0.07 -0.01 0.03 -0.11 0.01 0.03 -0.03 0.01 7 1 0.60 -0.03 -0.04 -0.20 0.03 0.10 0.52 -0.04 -0.06 8 1 0.13 0.15 0.00 -0.19 -0.19 0.00 0.00 0.00 0.01 9 1 -0.09 -0.02 0.08 0.21 0.00 0.05 0.11 -0.05 0.07 10 6 -0.01 0.02 -0.03 0.04 -0.01 -0.03 -0.03 0.01 -0.03 11 6 0.06 0.04 -0.02 -0.03 -0.07 0.01 -0.16 -0.10 0.14 12 1 -0.15 0.01 0.02 0.24 -0.06 0.00 0.07 -0.03 -0.01 13 1 0.03 -0.05 0.00 -0.11 0.21 -0.03 -0.03 0.11 -0.02 14 1 -0.09 -0.09 0.04 0.30 0.03 -0.12 0.20 -0.02 -0.04 15 8 -0.04 -0.03 0.02 0.04 0.04 -0.01 0.13 0.08 -0.09 16 16 0.05 0.01 0.03 0.15 0.00 0.15 -0.03 0.00 -0.03 17 8 -0.09 0.00 -0.07 -0.33 0.00 -0.29 0.05 0.00 0.05 18 1 0.10 0.04 -0.15 -0.36 -0.05 0.34 -0.33 -0.05 0.23 19 1 -0.65 -0.06 0.12 0.09 -0.11 -0.03 -0.59 -0.06 0.11 28 29 30 A A A Frequencies -- 1103.9332 1131.2639 1150.3790 Red. masses -- 2.4983 1.2975 1.4236 Frc consts -- 1.7938 0.9784 1.1100 IR Inten -- 7.0330 20.4388 8.3133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 0.01 0.01 -0.03 0.00 -0.08 0.06 -0.01 2 6 0.08 -0.03 0.03 0.01 -0.01 0.00 0.06 0.04 0.01 3 6 -0.02 0.11 -0.05 -0.01 0.01 0.00 -0.02 0.03 -0.01 4 6 -0.07 -0.07 -0.02 0.01 -0.02 -0.02 -0.03 0.01 -0.01 5 6 0.09 0.00 0.02 0.01 0.00 0.00 0.05 -0.08 0.01 6 6 0.02 0.12 -0.01 0.01 0.02 0.00 -0.09 -0.03 -0.01 7 1 -0.34 -0.01 -0.03 -0.01 -0.01 -0.01 -0.03 -0.01 -0.03 8 1 0.15 0.12 0.00 0.03 0.01 0.00 0.26 0.51 0.00 9 1 -0.43 0.02 -0.11 -0.13 0.00 -0.02 0.40 0.00 0.04 10 6 -0.04 -0.03 0.02 0.00 0.00 0.01 -0.01 0.00 0.01 11 6 -0.12 -0.04 0.12 0.03 0.01 -0.09 -0.01 -0.02 0.00 12 1 -0.39 0.06 -0.07 -0.18 0.02 -0.03 0.46 -0.13 0.06 13 1 0.12 -0.15 0.02 -0.01 0.05 -0.01 0.08 -0.42 0.04 14 1 0.08 -0.10 0.01 0.68 0.01 -0.34 0.15 -0.03 -0.07 15 8 0.10 0.04 -0.09 -0.04 0.01 0.09 0.01 0.01 0.00 16 16 0.02 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 17 8 -0.05 0.00 -0.05 0.02 0.00 0.02 0.00 0.00 0.00 18 1 -0.20 0.02 0.03 -0.48 -0.01 0.34 -0.07 -0.02 0.08 19 1 0.50 -0.01 -0.11 -0.04 0.03 0.01 0.12 -0.01 -0.03 31 32 33 A A A Frequencies -- 1156.8334 1200.0718 1236.7373 Red. masses -- 1.4206 1.1317 1.2297 Frc consts -- 1.1201 0.9603 1.1081 IR Inten -- 9.1344 55.1554 25.6404 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 -0.01 0.01 0.00 -0.03 -0.05 0.00 2 6 -0.03 -0.09 0.00 0.01 0.01 -0.01 0.04 -0.01 0.01 3 6 0.02 0.07 -0.01 0.02 0.00 0.02 -0.06 0.02 -0.02 4 6 0.00 0.09 0.00 -0.01 0.01 0.00 -0.01 -0.04 0.00 5 6 0.00 -0.07 0.00 0.00 -0.01 0.00 0.07 0.00 0.01 6 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.03 0.04 -0.01 7 1 -0.14 -0.05 -0.10 -0.34 0.19 0.56 0.26 0.07 0.26 8 1 0.29 0.37 0.01 0.04 0.08 0.00 -0.20 -0.28 -0.01 9 1 -0.39 -0.04 -0.05 -0.20 0.03 0.00 0.37 -0.05 0.04 10 6 -0.05 -0.03 0.00 0.06 -0.06 -0.04 -0.03 -0.02 -0.01 11 6 0.04 -0.05 -0.01 0.00 -0.01 0.01 -0.03 0.01 0.01 12 1 0.32 -0.10 0.05 0.05 -0.01 0.01 0.30 -0.02 0.04 13 1 -0.23 0.59 -0.07 0.03 -0.08 0.01 -0.22 0.50 -0.06 14 1 -0.03 0.00 0.02 0.00 0.02 0.01 0.06 0.00 -0.03 15 8 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.15 -0.07 0.03 -0.01 0.01 -0.03 -0.03 0.01 -0.02 19 1 0.02 -0.08 -0.01 -0.37 0.57 0.02 0.26 0.32 -0.09 34 35 36 A A A Frequencies -- 1245.9230 1265.0988 1268.6107 Red. masses -- 1.2912 1.2162 1.1286 Frc consts -- 1.1809 1.1468 1.0702 IR Inten -- 29.9348 18.3758 26.3834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 0.04 0.02 0.00 -0.02 -0.01 0.00 2 6 0.08 -0.01 0.01 -0.02 -0.02 0.00 0.01 0.02 0.00 3 6 0.06 0.05 0.02 0.01 -0.02 0.00 -0.01 -0.01 0.00 4 6 -0.08 0.02 -0.02 -0.03 0.02 -0.02 0.01 -0.02 0.01 5 6 0.01 -0.01 0.00 -0.04 0.03 0.00 0.03 -0.01 0.00 6 6 -0.01 0.05 0.00 0.04 0.00 0.01 -0.02 0.00 0.00 7 1 -0.45 -0.04 -0.21 0.28 0.01 0.09 -0.14 -0.01 -0.10 8 1 -0.34 -0.42 -0.01 0.05 0.03 0.00 -0.02 0.00 0.00 9 1 0.07 0.00 0.01 -0.17 0.00 -0.03 -0.01 0.02 0.00 10 6 0.02 0.00 0.00 -0.05 -0.01 -0.01 0.04 0.02 0.01 11 6 -0.01 -0.01 0.02 -0.05 -0.01 0.04 0.03 -0.06 0.03 12 1 0.28 -0.04 0.04 0.13 0.01 0.00 0.05 -0.02 0.00 13 1 0.00 0.00 0.00 0.12 -0.20 0.02 -0.07 0.12 -0.02 14 1 0.27 -0.11 -0.10 0.50 0.26 -0.21 -0.05 0.67 0.03 15 8 0.00 -0.01 0.00 -0.02 -0.03 0.02 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.27 -0.05 -0.05 0.40 0.03 -0.47 -0.44 0.17 -0.48 19 1 -0.31 -0.26 0.09 0.18 0.11 -0.06 -0.10 -0.13 0.04 37 38 39 A A A Frequencies -- 1272.8841 1294.1665 1354.1328 Red. masses -- 1.8458 1.5724 4.1395 Frc consts -- 1.7620 1.5517 4.4722 IR Inten -- 24.1150 39.8919 5.3710 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.02 0.03 0.00 -0.12 0.15 -0.02 2 6 0.00 -0.06 0.00 0.05 -0.03 0.01 0.14 0.09 0.01 3 6 0.04 0.12 0.00 0.05 0.00 0.00 0.25 0.04 0.04 4 6 -0.05 0.16 -0.01 -0.09 0.03 0.00 0.20 -0.03 0.02 5 6 -0.02 -0.04 0.00 -0.06 0.01 -0.01 0.08 -0.15 0.02 6 6 0.02 -0.01 0.00 0.01 0.05 0.00 -0.16 -0.09 -0.01 7 1 -0.07 0.00 0.10 0.30 -0.01 0.08 0.17 -0.05 0.03 8 1 -0.01 -0.04 0.00 -0.21 -0.28 -0.01 -0.34 -0.17 -0.03 9 1 0.65 -0.12 0.09 -0.34 0.01 -0.04 -0.45 0.15 -0.07 10 6 -0.08 -0.06 -0.01 -0.10 -0.02 -0.01 -0.20 -0.07 -0.02 11 6 0.09 -0.09 0.00 0.12 -0.05 -0.02 -0.09 0.06 -0.02 12 1 -0.63 0.05 -0.08 0.39 -0.04 0.05 -0.47 -0.08 -0.05 13 1 0.05 -0.08 0.01 0.17 -0.33 0.04 -0.22 0.09 -0.03 14 1 0.00 0.15 0.02 -0.27 0.01 0.13 -0.01 0.09 -0.03 15 8 -0.01 0.00 0.01 0.00 0.02 0.00 -0.02 -0.01 0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 18 1 0.03 -0.03 -0.08 -0.40 0.02 0.16 0.07 0.03 -0.07 19 1 0.05 0.13 -0.04 0.19 0.09 -0.07 0.05 0.03 -0.05 40 41 42 A A A Frequencies -- 1490.1377 1532.3642 1638.7092 Red. masses -- 4.9321 5.0452 10.4093 Frc consts -- 6.4527 6.9799 16.4693 IR Inten -- 14.6818 38.9469 3.9790 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.13 0.02 -0.01 0.19 -0.01 0.06 0.33 -0.01 2 6 -0.04 -0.18 0.01 0.21 -0.07 0.03 0.13 -0.19 0.03 3 6 -0.23 0.11 -0.04 -0.25 -0.20 -0.03 -0.13 0.47 -0.05 4 6 0.26 0.04 0.03 -0.16 0.23 -0.03 -0.04 -0.38 0.02 5 6 -0.03 -0.18 0.01 0.21 0.02 0.02 -0.15 0.21 -0.03 6 6 -0.19 0.18 -0.03 -0.06 -0.18 0.01 0.16 -0.45 0.05 7 1 -0.12 0.01 0.00 0.13 0.03 0.03 -0.23 0.01 -0.04 8 1 -0.23 -0.47 0.00 -0.20 -0.13 -0.02 -0.11 -0.02 -0.01 9 1 -0.04 -0.15 0.00 -0.49 0.01 -0.06 -0.03 -0.08 0.00 10 6 0.08 0.00 0.01 0.09 0.06 0.01 0.01 -0.03 0.01 11 6 -0.07 0.02 -0.01 0.04 -0.06 0.02 0.00 0.03 0.00 12 1 0.04 -0.16 0.01 -0.46 0.10 -0.06 0.09 0.09 0.00 13 1 0.13 -0.52 0.05 -0.16 0.15 -0.03 -0.07 0.12 -0.02 14 1 -0.02 0.08 0.00 0.08 -0.06 -0.03 -0.04 0.00 0.02 15 8 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.01 -0.04 0.15 -0.05 0.03 -0.17 0.03 -0.02 19 1 0.01 0.04 0.00 0.08 0.01 -0.02 -0.03 0.04 0.01 43 44 45 A A A Frequencies -- 1649.8380 2652.6378 2655.4007 Red. masses -- 10.9593 1.0842 1.0857 Frc consts -- 17.5758 4.4949 4.5104 IR Inten -- 16.8259 75.2037 80.1560 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 -0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 -0.20 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.02 0.04 0.53 -0.16 -0.01 -0.19 0.06 8 1 -0.01 -0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 -0.06 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.03 -0.01 -0.01 0.01 -0.04 0.07 0.00 0.01 -0.02 11 6 0.03 0.00 0.01 -0.01 -0.01 -0.02 -0.03 -0.04 -0.06 12 1 -0.13 0.04 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 -0.08 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 -0.07 -0.02 0.11 0.00 0.26 0.29 -0.01 0.70 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.12 0.02 0.01 0.03 0.19 0.03 0.09 0.54 0.10 19 1 -0.04 -0.02 0.03 -0.17 -0.08 -0.73 0.06 0.03 0.26 46 47 48 A A A Frequencies -- 2720.0470 2733.8922 2747.4261 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5590 4.6249 4.7569 IR Inten -- 60.7973 90.1105 13.7792 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 -0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 3 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.00 7 1 0.00 -0.06 0.02 0.04 0.74 -0.27 0.00 0.04 -0.02 8 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.45 -0.33 0.08 9 1 0.00 0.00 0.00 -0.01 -0.12 0.01 0.04 0.34 -0.02 10 6 0.00 0.00 0.00 -0.01 -0.06 -0.02 0.00 0.00 0.00 11 6 -0.01 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.06 0.00 0.00 0.01 0.00 0.07 0.52 -0.02 13 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.48 -0.21 -0.04 14 1 0.22 0.03 0.54 0.02 0.00 0.04 -0.01 0.00 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 -0.76 -0.19 -0.01 -0.05 -0.01 0.01 0.03 0.01 19 1 -0.01 0.00 -0.04 0.12 0.03 0.58 0.01 0.00 0.03 49 50 51 A A A Frequencies -- 2752.1004 2757.7890 2766.7540 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8024 4.8670 IR Inten -- 64.8962 213.0438 135.7826 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.01 0.01 -0.01 0.00 -0.03 0.03 -0.01 2 6 0.01 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 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 -0.01 -0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 7 1 0.00 -0.04 0.01 0.00 0.06 -0.02 0.00 -0.06 0.02 8 1 -0.48 0.36 -0.08 -0.15 0.11 -0.03 0.41 -0.31 0.07 9 1 -0.04 -0.32 0.02 0.08 0.71 -0.04 -0.06 -0.48 0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.09 0.70 -0.03 0.04 0.31 -0.01 0.04 0.35 -0.01 13 1 -0.15 -0.07 -0.01 0.53 0.23 0.05 0.54 0.24 0.05 14 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.03 0.01 0.00 0.01 0.00 0.01 0.03 0.01 19 1 -0.01 0.00 -0.02 0.01 0.00 0.03 -0.01 0.00 -0.04 ------------------- - 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 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 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 -- 744.035442620.797003181.06760 X 0.99998 -0.00026 0.00618 Y 0.00031 0.99996 -0.00938 Z -0.00618 0.00938 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11641 0.03305 0.02723 Rotational constants (GHZ): 2.42561 0.68862 0.56734 Zero-point vibrational energy 356048.1 (Joules/Mol) 85.09753 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.18 166.46 211.77 340.65 389.72 (Kelvin) 426.59 490.98 505.61 620.30 641.29 674.25 803.30 832.33 926.02 996.12 1069.33 1148.75 1195.67 1241.58 1268.01 1298.30 1365.58 1397.92 1416.99 1508.09 1536.64 1560.28 1588.31 1627.63 1655.14 1664.42 1726.63 1779.39 1792.60 1820.19 1825.25 1831.39 1862.01 1948.29 2143.97 2204.73 2357.73 2373.75 3816.55 3820.52 3913.54 3933.46 3952.93 3959.65 3967.84 3980.74 Zero-point correction= 0.135612 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100421 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066032 Sum of electronic and thermal Enthalpies= 0.066976 Sum of electronic and thermal Free Energies= 0.021453 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.539 95.811 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.211 30.578 24.339 Vibration 1 0.595 1.979 4.982 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.708 Vibration 4 0.656 1.784 1.827 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.437 Vibration 7 0.721 1.593 1.206 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.645184D-46 -46.190316 -106.357134 Total V=0 0.153649D+17 16.186531 37.270865 Vib (Bot) 0.845324D-60 -60.072977 -138.323141 Vib (Bot) 1 0.449571D+01 0.652799 1.503125 Vib (Bot) 2 0.176809D+01 0.247504 0.569900 Vib (Bot) 3 0.137870D+01 0.139470 0.321142 Vib (Bot) 4 0.829388D+00 -0.081242 -0.187067 Vib (Bot) 5 0.713168D+00 -0.146808 -0.338039 Vib (Bot) 6 0.642677D+00 -0.192007 -0.442113 Vib (Bot) 7 0.543699D+00 -0.264641 -0.609359 Vib (Bot) 8 0.524538D+00 -0.280223 -0.645238 Vib (Bot) 9 0.403786D+00 -0.393849 -0.906871 Vib (Bot) 10 0.386075D+00 -0.413328 -0.951723 Vib (Bot) 11 0.360351D+00 -0.443275 -1.020677 Vib (Bot) 12 0.278828D+00 -0.554664 -1.277160 Vib (Bot) 13 0.263804D+00 -0.578719 -1.332551 Vib (V=0) 0.201312D+03 2.303870 5.304857 Vib (V=0) 1 0.502343D+01 0.701001 1.614114 Vib (V=0) 2 0.233743D+01 0.368738 0.849051 Vib (V=0) 3 0.196657D+01 0.293709 0.676289 Vib (V=0) 4 0.146844D+01 0.166858 0.384204 Vib (V=0) 5 0.137098D+01 0.137031 0.315527 Vib (V=0) 6 0.131427D+01 0.118684 0.273281 Vib (V=0) 7 0.123865D+01 0.092950 0.214025 Vib (V=0) 8 0.122467D+01 0.088017 0.202668 Vib (V=0) 9 0.114268D+01 0.057926 0.133380 Vib (V=0) 10 0.113171D+01 0.053734 0.123727 Vib (V=0) 11 0.111632D+01 0.047789 0.110039 Vib (V=0) 12 0.107249D+01 0.030393 0.069983 Vib (V=0) 13 0.106532D+01 0.027482 0.063280 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891551D+06 5.950146 13.700718 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075572 -0.000024182 0.000005844 2 6 -0.000069403 -0.000019624 -0.000004681 3 6 -0.000007753 0.000075026 0.000043746 4 6 -0.000001536 -0.000027797 -0.000002226 5 6 -0.000067713 -0.000072040 -0.000015100 6 6 0.000026243 0.000080220 0.000011065 7 1 -0.000024150 0.000084112 0.000030291 8 1 -0.000006585 0.000006515 -0.000009781 9 1 0.000008572 0.000001770 0.000003199 10 6 0.000010314 -0.000283688 -0.000031225 11 6 0.000116422 0.000009801 -0.000088931 12 1 0.000013622 0.000010937 -0.000000503 13 1 -0.000000482 -0.000011042 0.000006477 14 1 -0.000004212 0.000014411 0.000015546 15 8 -0.000135099 0.000019838 0.000045781 16 16 0.000100770 0.000115558 -0.000043329 17 8 0.000026633 -0.000033063 0.000015634 18 1 -0.000017320 0.000001296 0.000015710 19 1 -0.000043896 0.000051951 0.000002483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283688 RMS 0.000059742 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000125787 RMS 0.000024878 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00110 0.00604 0.00681 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02700 0.02777 Eigenvalues --- 0.02997 0.03305 0.03743 0.04170 0.04469 Eigenvalues --- 0.06090 0.07071 0.08309 0.08370 0.08939 Eigenvalues --- 0.09098 0.10927 0.11037 0.11093 0.11839 Eigenvalues --- 0.14167 0.14529 0.15188 0.15632 0.16199 Eigenvalues --- 0.16384 0.19389 0.21243 0.24579 0.25080 Eigenvalues --- 0.25232 0.25794 0.26356 0.26460 0.27382 Eigenvalues --- 0.27933 0.28123 0.33865 0.38442 0.40288 Eigenvalues --- 0.48164 0.49179 0.52694 0.53138 0.53599 Eigenvalues --- 0.68707 Angle between quadratic step and forces= 55.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054024 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63751 -0.00006 0.00000 -0.00027 -0.00027 2.63724 R2 2.64448 0.00002 0.00000 0.00021 0.00021 2.64469 R3 2.05840 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65569 0.00001 0.00000 0.00021 0.00021 2.65590 R5 2.05670 0.00000 0.00000 0.00001 0.00001 2.05672 R6 2.66199 -0.00003 0.00000 -0.00021 -0.00021 2.66178 R7 2.80358 0.00000 0.00000 0.00001 0.00001 2.80359 R8 2.64699 0.00002 0.00000 0.00019 0.00019 2.64719 R9 2.83879 0.00003 0.00000 0.00010 0.00010 2.83888 R10 2.63853 -0.00006 0.00000 -0.00028 -0.00028 2.63825 R11 2.05884 0.00000 0.00000 0.00002 0.00002 2.05886 R12 2.05684 0.00000 0.00000 0.00001 0.00001 2.05685 R13 2.09038 -0.00009 0.00000 -0.00054 -0.00054 2.08984 R14 3.47890 0.00013 0.00000 0.00095 0.00095 3.47985 R15 2.10316 -0.00002 0.00000 -0.00002 -0.00002 2.10314 R16 2.09195 0.00001 0.00000 0.00006 0.00006 2.09201 R17 2.70789 -0.00008 0.00000 -0.00034 -0.00034 2.70755 R18 2.09518 0.00001 0.00000 0.00008 0.00008 2.09525 R19 3.17293 0.00007 0.00000 0.00021 0.00021 3.17314 R20 2.76837 0.00002 0.00000 0.00001 0.00001 2.76838 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09207 0.00001 0.00000 0.00017 0.00017 2.09224 A3 2.09297 -0.00001 0.00000 -0.00017 -0.00017 2.09280 A4 2.09961 0.00000 0.00000 -0.00001 -0.00001 2.09960 A5 2.08969 0.00001 0.00000 0.00018 0.00018 2.08987 A6 2.09385 -0.00001 0.00000 -0.00017 -0.00017 2.09368 A7 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A8 2.09685 -0.00002 0.00000 -0.00025 -0.00025 2.09660 A9 2.10366 0.00002 0.00000 0.00024 0.00024 2.10391 A10 2.09511 -0.00001 0.00000 -0.00001 -0.00001 2.09510 A11 2.08054 0.00000 0.00000 0.00003 0.00003 2.08057 A12 2.10687 0.00001 0.00000 -0.00002 -0.00002 2.10684 A13 2.09842 0.00000 0.00000 0.00001 0.00001 2.09843 A14 2.09359 -0.00002 0.00000 -0.00025 -0.00025 2.09334 A15 2.09117 0.00002 0.00000 0.00024 0.00024 2.09141 A16 2.09265 0.00000 0.00000 0.00001 0.00001 2.09265 A17 2.09547 -0.00001 0.00000 -0.00018 -0.00018 2.09528 A18 2.09506 0.00001 0.00000 0.00018 0.00018 2.09523 A19 1.96138 0.00002 0.00000 0.00047 0.00047 1.96184 A20 1.98115 0.00000 0.00000 0.00002 0.00002 1.98117 A21 1.91876 -0.00003 0.00000 -0.00060 -0.00060 1.91816 A22 1.87185 0.00000 0.00000 -0.00005 -0.00005 1.87180 A23 1.82741 0.00003 0.00000 0.00089 0.00089 1.82830 A24 1.89579 -0.00001 0.00000 -0.00068 -0.00068 1.89511 A25 1.96470 0.00000 0.00000 0.00006 0.00006 1.96476 A26 1.90100 0.00002 0.00000 0.00005 0.00005 1.90105 A27 1.97811 -0.00002 0.00000 -0.00023 -0.00023 1.97787 A28 1.91509 0.00000 0.00000 0.00021 0.00021 1.91530 A29 1.90254 -0.00001 0.00000 -0.00031 -0.00031 1.90223 A30 1.79441 0.00000 0.00000 0.00025 0.00025 1.79466 A31 2.08427 0.00001 0.00000 -0.00013 -0.00013 2.08413 A32 1.77663 -0.00003 0.00000 -0.00017 -0.00017 1.77646 A33 1.80231 -0.00002 0.00000 -0.00043 -0.00043 1.80188 A34 1.91146 0.00004 0.00000 0.00059 0.00059 1.91205 D1 0.00447 0.00000 0.00000 -0.00011 -0.00011 0.00436 D2 3.13738 0.00000 0.00000 -0.00014 -0.00014 3.13724 D3 -3.13546 0.00000 0.00000 -0.00028 -0.00028 -3.13574 D4 -0.00254 -0.00001 0.00000 -0.00032 -0.00032 -0.00286 D5 0.01067 0.00000 0.00000 0.00021 0.00021 0.01087 D6 -3.13698 0.00000 0.00000 0.00033 0.00033 -3.13665 D7 -3.13260 0.00001 0.00000 0.00038 0.00038 -3.13221 D8 0.00294 0.00001 0.00000 0.00051 0.00051 0.00345 D9 -0.01692 0.00000 0.00000 -0.00008 -0.00008 -0.01700 D10 3.09383 0.00000 0.00000 -0.00026 -0.00026 3.09356 D11 3.13338 0.00000 0.00000 -0.00005 -0.00005 3.13333 D12 -0.03907 0.00000 0.00000 -0.00023 -0.00023 -0.03930 D13 0.01439 0.00000 0.00000 0.00017 0.00017 0.01456 D14 -3.08833 0.00001 0.00000 0.00028 0.00028 -3.08805 D15 -3.09623 0.00001 0.00000 0.00036 0.00036 -3.09587 D16 0.08424 0.00001 0.00000 0.00047 0.00047 0.08471 D17 0.33624 0.00001 0.00000 0.00045 0.00045 0.33669 D18 2.46427 0.00002 0.00000 0.00076 0.00076 2.46502 D19 -1.69162 -0.00002 0.00000 -0.00056 -0.00056 -1.69218 D20 -2.83658 0.00001 0.00000 0.00026 0.00026 -2.83632 D21 -0.70856 0.00002 0.00000 0.00057 0.00057 -0.70799 D22 1.41874 -0.00002 0.00000 -0.00074 -0.00074 1.41800 D23 0.00058 0.00000 0.00000 -0.00007 -0.00007 0.00051 D24 -3.13884 0.00000 0.00000 -0.00003 -0.00003 -3.13886 D25 3.10270 0.00000 0.00000 -0.00018 -0.00018 3.10252 D26 -0.03672 0.00000 0.00000 -0.00013 -0.00013 -0.03685 D27 -1.28775 -0.00001 0.00000 -0.00067 -0.00067 -1.28842 D28 0.84030 0.00000 0.00000 -0.00032 -0.00032 0.83997 D29 2.82609 0.00001 0.00000 -0.00012 -0.00012 2.82597 D30 1.89299 -0.00001 0.00000 -0.00056 -0.00056 1.89243 D31 -2.26215 0.00001 0.00000 -0.00022 -0.00022 -2.26237 D32 -0.27636 0.00002 0.00000 -0.00001 -0.00001 -0.27637 D33 -0.01317 0.00000 0.00000 -0.00012 -0.00012 -0.01328 D34 3.13448 0.00000 0.00000 -0.00024 -0.00024 3.13424 D35 3.12625 0.00000 0.00000 -0.00016 -0.00016 3.12609 D36 -0.00929 0.00000 0.00000 -0.00029 -0.00029 -0.00957 D37 0.41723 -0.00003 0.00000 -0.00135 -0.00135 0.41587 D38 2.39942 -0.00001 0.00000 -0.00092 -0.00092 2.39850 D39 2.59432 0.00000 0.00000 -0.00078 -0.00078 2.59355 D40 -1.70667 0.00002 0.00000 -0.00034 -0.00034 -1.70701 D41 -1.72280 0.00002 0.00000 -0.00010 -0.00010 -1.72290 D42 0.25939 0.00004 0.00000 0.00034 0.00034 0.25973 D43 -1.10292 -0.00001 0.00000 -0.00077 -0.00077 -1.10369 D44 1.05493 0.00001 0.00000 -0.00053 -0.00053 1.05440 D45 3.07730 0.00000 0.00000 -0.00066 -0.00066 3.07664 D46 0.46426 0.00001 0.00000 0.00140 0.00140 0.46567 D47 -1.43511 0.00004 0.00000 0.00176 0.00176 -1.43336 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.003254 0.001800 NO RMS Displacement 0.000540 0.001200 YES Predicted change in Energy=-3.100428D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RPM6|ZDO|C8H8O2S1|HJK114|22-Nov-20 16|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-6.7385125883,-1.1463745915,-0.3476710099|C, -5.3430570389,-1.1717465907,-0.3557678167|C,-4.6110687778,-0.009887055 4,-0.0570649557|C,-5.3004258956,1.1845262905,0.2301575716|C,-6.7010367 756,1.20242986,0.2332991337|C,-7.419592835,0.0385519503,-0.0470219153| H,-2.7164138305,-0.9325725415,-0.5400342033|H,-7.2988381566,-2.0524676 259,-0.5746438327|H,-4.8214086777,-2.0985852447,-0.5868121172|C,-3.129 0146849,-0.0553773645,-0.0071811719|C,-4.5164586135,2.4411304989,0.481 1730694|H,-7.2327482857,2.1276093803,0.4531049043|H,-8.5078659863,0.05 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 15:42:22 2016.