Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11384. 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 13-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alter native shit\Endo_TS_OPT_PM6_1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,modredundant,noeigen) freq pm6 geom=connectivity inte gral=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -1.51175 0.35774 -0.97023 O -0.94966 -1.06743 -1.39625 O -2.87665 0.19722 -0.48853 C 1.21359 1.01304 0.37366 C 1.66911 -0.35534 0.01834 C -0.19171 1.03359 0.91676 H -0.51336 2.0278 1.27493 C 0.73846 -1.45865 0.33243 H 1.0131 -2.48251 0.01001 C -0.39841 -0.05324 1.92063 H -0.85939 0.19746 2.86894 C -0.02864 -1.28745 1.54107 H -0.13435 -2.18673 2.12961 C 1.94225 2.1228 0.22509 H 2.94727 2.12646 -0.17235 H 1.59395 3.10862 0.4949 C 2.90153 -0.68913 -0.36422 H 3.19363 -1.69928 -0.61671 H 3.71264 0.02054 -0.45524 Add virtual bond connecting atoms C6 and S1 Dist= 4.54D+00. Add virtual bond connecting atoms C8 and O2 Dist= 4.63D+00. The following ModRedundant input section has been read: B 2 8 F B 1 6 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5901 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4563 calculate D2E/DX2 analytically ! ! R3 R(1,6) 2.4 frozen, calculate D2E/DX2 analyt! ! R4 R(2,8) 2.4477 frozen, calculate D2E/DX2 analyt! ! R5 R(4,5) 1.4853 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.5067 calculate D2E/DX2 analytically ! ! R7 R(4,14) 1.3359 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.4772 calculate D2E/DX2 analytically ! ! R9 R(5,17) 1.3329 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.1046 calculate D2E/DX2 analytically ! ! R11 R(6,10) 1.4939 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.108 calculate D2E/DX2 analytically ! ! R13 R(8,12) 1.4417 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0838 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.3432 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0799 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0808 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0798 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0814 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0816 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.7315 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 105.5816 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 106.6469 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 101.41 calculate D2E/DX2 analytically ! ! A5 A(5,4,6) 112.6326 calculate D2E/DX2 analytically ! ! A6 A(5,4,14) 124.8505 calculate D2E/DX2 analytically ! ! A7 A(6,4,14) 122.5131 calculate D2E/DX2 analytically ! ! A8 A(4,5,8) 116.3604 calculate D2E/DX2 analytically ! ! A9 A(4,5,17) 125.6563 calculate D2E/DX2 analytically ! ! A10 A(8,5,17) 117.1621 calculate D2E/DX2 analytically ! ! A11 A(1,6,4) 103.0469 calculate D2E/DX2 analytically ! ! A12 A(1,6,7) 110.3792 calculate D2E/DX2 analytically ! ! A13 A(1,6,10) 104.3221 calculate D2E/DX2 analytically ! ! A14 A(4,6,7) 113.6236 calculate D2E/DX2 analytically ! ! A15 A(4,6,10) 111.1828 calculate D2E/DX2 analytically ! ! A16 A(7,6,10) 113.3675 calculate D2E/DX2 analytically ! ! A17 A(2,8,5) 99.4948 calculate D2E/DX2 analytically ! ! A18 A(2,8,9) 96.4962 calculate D2E/DX2 analytically ! ! A19 A(2,8,12) 101.896 calculate D2E/DX2 analytically ! ! A20 A(5,8,9) 118.1737 calculate D2E/DX2 analytically ! ! A21 A(5,8,12) 115.1364 calculate D2E/DX2 analytically ! ! A22 A(9,8,12) 119.0493 calculate D2E/DX2 analytically ! ! A23 A(6,10,11) 118.5902 calculate D2E/DX2 analytically ! ! A24 A(6,10,12) 116.1372 calculate D2E/DX2 analytically ! ! A25 A(11,10,12) 125.233 calculate D2E/DX2 analytically ! ! A26 A(8,12,10) 119.5051 calculate D2E/DX2 analytically ! ! A27 A(8,12,13) 114.2092 calculate D2E/DX2 analytically ! ! A28 A(10,12,13) 125.7478 calculate D2E/DX2 analytically ! ! A29 A(4,14,15) 123.4314 calculate D2E/DX2 analytically ! ! A30 A(4,14,16) 123.6903 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 112.8771 calculate D2E/DX2 analytically ! ! A32 A(5,17,18) 123.4133 calculate D2E/DX2 analytically ! ! A33 A(5,17,19) 123.5895 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 112.9972 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,8) -110.9315 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 3.1851 calculate D2E/DX2 analytically ! ! D3 D(2,1,6,4) 57.8665 calculate D2E/DX2 analytically ! ! D4 D(2,1,6,7) 179.5277 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,10) -58.3638 calculate D2E/DX2 analytically ! ! D6 D(3,1,6,4) 173.4198 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -64.919 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,10) 57.1895 calculate D2E/DX2 analytically ! ! D9 D(1,2,8,5) -64.0951 calculate D2E/DX2 analytically ! ! D10 D(1,2,8,9) 175.8491 calculate D2E/DX2 analytically ! ! D11 D(1,2,8,12) 54.2876 calculate D2E/DX2 analytically ! ! D12 D(6,4,5,8) -4.0732 calculate D2E/DX2 analytically ! ! D13 D(6,4,5,17) -173.3536 calculate D2E/DX2 analytically ! ! D14 D(14,4,5,8) 176.628 calculate D2E/DX2 analytically ! ! D15 D(14,4,5,17) 7.3475 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,1) -66.0007 calculate D2E/DX2 analytically ! ! D17 D(5,4,6,7) 174.5594 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,10) 45.2304 calculate D2E/DX2 analytically ! ! D19 D(14,4,6,1) 113.317 calculate D2E/DX2 analytically ! ! D20 D(14,4,6,7) -6.1229 calculate D2E/DX2 analytically ! ! D21 D(14,4,6,10) -135.4519 calculate D2E/DX2 analytically ! ! D22 D(5,4,14,15) -0.1066 calculate D2E/DX2 analytically ! ! D23 D(5,4,14,16) -179.6581 calculate D2E/DX2 analytically ! ! D24 D(6,4,14,15) -179.3392 calculate D2E/DX2 analytically ! ! D25 D(6,4,14,16) 1.1094 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,2) 72.6832 calculate D2E/DX2 analytically ! ! D27 D(4,5,8,9) 175.3749 calculate D2E/DX2 analytically ! ! D28 D(4,5,8,12) -35.3361 calculate D2E/DX2 analytically ! ! D29 D(17,5,8,2) -117.0968 calculate D2E/DX2 analytically ! ! D30 D(17,5,8,9) -14.405 calculate D2E/DX2 analytically ! ! D31 D(17,5,8,12) 134.884 calculate D2E/DX2 analytically ! ! D32 D(4,5,17,18) -179.8887 calculate D2E/DX2 analytically ! ! D33 D(4,5,17,19) 0.0647 calculate D2E/DX2 analytically ! ! D34 D(8,5,17,18) 10.9077 calculate D2E/DX2 analytically ! ! D35 D(8,5,17,19) -169.1389 calculate D2E/DX2 analytically ! ! D36 D(1,6,10,11) -118.1034 calculate D2E/DX2 analytically ! ! D37 D(1,6,10,12) 59.7275 calculate D2E/DX2 analytically ! ! D38 D(4,6,10,11) 131.4819 calculate D2E/DX2 analytically ! ! D39 D(4,6,10,12) -50.6873 calculate D2E/DX2 analytically ! ! D40 D(7,6,10,11) 2.0173 calculate D2E/DX2 analytically ! ! D41 D(7,6,10,12) 179.8481 calculate D2E/DX2 analytically ! ! D42 D(2,8,12,10) -73.7237 calculate D2E/DX2 analytically ! ! D43 D(2,8,12,13) 114.2076 calculate D2E/DX2 analytically ! ! D44 D(5,8,12,10) 32.8385 calculate D2E/DX2 analytically ! ! D45 D(5,8,12,13) -139.2302 calculate D2E/DX2 analytically ! ! D46 D(9,8,12,10) -178.1578 calculate D2E/DX2 analytically ! ! D47 D(9,8,12,13) 9.7735 calculate D2E/DX2 analytically ! ! D48 D(6,10,12,8) 10.7783 calculate D2E/DX2 analytically ! ! D49 D(6,10,12,13) -178.1423 calculate D2E/DX2 analytically ! ! D50 D(11,10,12,8) -171.5537 calculate D2E/DX2 analytically ! ! D51 D(11,10,12,13) -0.4742 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.511755 0.357743 -0.970226 2 8 0 -0.949660 -1.067425 -1.396251 3 8 0 -2.876646 0.197222 -0.488526 4 6 0 1.213590 1.013044 0.373661 5 6 0 1.669107 -0.355338 0.018335 6 6 0 -0.191714 1.033590 0.916762 7 1 0 -0.513363 2.027799 1.274926 8 6 0 0.738455 -1.458651 0.332430 9 1 0 1.013097 -2.482511 0.010013 10 6 0 -0.398411 -0.053237 1.920628 11 1 0 -0.859388 0.197460 2.868939 12 6 0 -0.028638 -1.287447 1.541066 13 1 0 -0.134349 -2.186727 2.129607 14 6 0 1.942252 2.122802 0.225091 15 1 0 2.947270 2.126458 -0.172348 16 1 0 1.593952 3.108625 0.494896 17 6 0 2.901529 -0.689128 -0.364219 18 1 0 3.193630 -1.699279 -0.616708 19 1 0 3.712637 0.020537 -0.455238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.590142 0.000000 3 O 1.456272 2.477210 0.000000 4 C 3.108529 3.484335 4.258986 0.000000 5 C 3.406408 3.060402 4.607179 1.485336 0.000000 6 C 2.400000 3.215397 3.143756 1.506738 2.489768 7 H 2.970956 4.111685 3.470717 2.196446 3.467209 8 C 3.171694 2.447678 4.060153 2.517286 1.477182 9 H 3.924639 2.798654 4.749696 3.520134 2.226046 10 C 3.124976 3.511999 3.465314 2.475603 2.825706 11 H 3.897494 4.449711 3.916874 3.344970 3.850301 12 C 3.348563 3.086182 3.799294 2.863254 2.463712 13 H 4.240347 3.788040 4.478619 3.890864 3.326245 14 C 4.058864 4.601027 5.238213 1.335883 2.501706 15 H 4.862907 5.185064 6.143282 2.131540 2.798102 16 H 4.399926 5.242689 5.424908 2.133268 3.497399 17 C 4.576052 4.004979 5.847082 2.508185 1.332902 18 H 5.147520 4.263072 6.360927 3.501155 2.129232 19 H 5.260531 4.879158 6.591735 2.813784 2.131096 6 7 8 9 10 6 C 0.000000 7 H 1.104623 0.000000 8 C 2.723587 3.822392 0.000000 9 H 3.825798 4.926762 1.108003 0.000000 10 C 1.493875 2.181939 2.406248 3.397672 0.000000 11 H 2.226184 2.451683 3.424863 4.343029 1.083809 12 C 2.409058 3.361048 1.441716 2.203977 1.343158 13 H 3.441617 4.316985 2.126436 2.428333 2.159903 14 C 2.493713 2.672307 3.779874 4.703030 3.617830 15 H 3.497677 3.752375 4.241069 5.001687 4.508348 16 H 2.769900 2.493473 4.649546 5.642101 3.999949 17 C 3.765212 4.661542 2.399244 2.631054 4.063802 18 H 4.613096 5.586697 2.643226 2.400198 4.695773 19 H 4.260589 4.988150 3.413821 3.710690 4.748779 11 12 13 14 15 11 H 0.000000 12 C 2.158319 0.000000 13 H 2.599354 1.079935 0.000000 14 C 4.306514 4.152830 5.148931 0.000000 15 H 5.240334 4.842165 5.779181 1.080755 0.000000 16 H 4.486629 4.801325 5.805175 1.079794 1.800371 17 C 5.038238 3.545980 4.204584 3.028935 2.822487 18 H 5.672240 3.899821 4.342269 4.108878 3.859328 19 H 5.655517 4.437701 5.133492 2.831365 2.258477 16 17 18 19 16 H 0.000000 17 C 4.107404 0.000000 18 H 5.187540 1.081424 0.000000 19 H 3.863660 1.081575 1.803665 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 16 0 -1.701828 0.368609 -0.726239 2 8 0 -1.302787 -1.110358 -1.152822 3 8 0 -2.951367 0.319033 0.020035 4 6 0 1.262569 0.936847 0.017004 5 6 0 1.573838 -0.474970 -0.323740 6 6 0 -0.005877 1.073738 0.818606 7 1 0 -0.203246 2.104828 1.162246 8 6 0 0.671849 -1.499958 0.240072 9 1 0 0.828807 -2.555666 -0.057442 10 6 0 -0.062436 0.062245 1.916489 11 1 0 -0.315465 0.395553 2.916251 12 6 0 0.166463 -1.212148 1.559274 13 1 0 0.136016 -2.067262 2.218146 14 6 0 1.999607 1.990136 -0.346233 15 1 0 2.905844 1.909990 -0.929623 16 1 0 1.758362 3.009274 -0.083339 17 6 0 2.689688 -0.904159 -0.913063 18 1 0 2.878147 -1.943142 -1.146464 19 1 0 3.499798 -0.251114 -1.208122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4955256 0.7993220 0.7562702 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 337.5511071250 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) = 0.785400651164E-01 A.U. after 22 cycles NFock= 21 Conv=0.90D-08 -V/T= 1.0023 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.02D-03 Max=5.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.85D-04 Max=7.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.74D-05 Max=6.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.55D-06 Max=8.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.54D-07 Max=5.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.54D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.04D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.37D-09 Max=4.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.13911 -1.10819 -1.02592 -0.99753 -0.98658 Alpha occ. eigenvalues -- -0.89291 -0.85719 -0.77671 -0.73851 -0.72288 Alpha occ. eigenvalues -- -0.64085 -0.61404 -0.61047 -0.54961 -0.54698 Alpha occ. eigenvalues -- -0.53707 -0.52631 -0.51686 -0.50482 -0.49012 Alpha occ. eigenvalues -- -0.47594 -0.45641 -0.44701 -0.41523 -0.40537 Alpha occ. eigenvalues -- -0.39346 -0.38741 -0.35939 -0.30713 Alpha virt. eigenvalues -- -0.06600 -0.02219 0.00723 0.02772 0.04751 Alpha virt. eigenvalues -- 0.05640 0.06584 0.11981 0.12667 0.13734 Alpha virt. eigenvalues -- 0.14712 0.15252 0.17198 0.18218 0.19325 Alpha virt. eigenvalues -- 0.19574 0.19858 0.20092 0.20564 0.21006 Alpha virt. eigenvalues -- 0.21557 0.21850 0.22128 0.22966 0.23364 Alpha virt. eigenvalues -- 0.23576 0.24507 0.27806 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.753960 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.710598 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.637897 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.876462 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.045640 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.426548 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 0.840456 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.848572 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850842 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.925986 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858465 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.347139 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.821544 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.415712 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.837729 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834631 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.291842 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840459 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.835517 Mulliken charges: 1 1 S 1.246040 2 O -0.710598 3 O -0.637897 4 C 0.123538 5 C -0.045640 6 C -0.426548 7 H 0.159544 8 C 0.151428 9 H 0.149158 10 C 0.074014 11 H 0.141535 12 C -0.347139 13 H 0.178456 14 C -0.415712 15 H 0.162271 16 H 0.165369 17 C -0.291842 18 H 0.159541 19 H 0.164483 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.246040 2 O -0.710598 3 O -0.637897 4 C 0.123538 5 C -0.045640 6 C -0.267004 8 C 0.300585 10 C 0.215550 12 C -0.168683 14 C -0.088072 17 C 0.032182 APT charges: 1 1 S 1.246040 2 O -0.710598 3 O -0.637897 4 C 0.123538 5 C -0.045640 6 C -0.426548 7 H 0.159544 8 C 0.151428 9 H 0.149158 10 C 0.074014 11 H 0.141535 12 C -0.347139 13 H 0.178456 14 C -0.415712 15 H 0.162271 16 H 0.165369 17 C -0.291842 18 H 0.159541 19 H 0.164483 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.246040 2 O -0.710598 3 O -0.637897 4 C 0.123538 5 C -0.045640 6 C -0.267004 8 C 0.300585 10 C 0.215550 12 C -0.168683 14 C -0.088072 17 C 0.032182 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.1354 Y= 0.9169 Z= 0.8024 Tot= 5.2780 N-N= 3.375511071250D+02 E-N=-6.040930104717D+02 KE=-3.399208142136D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 91.538 -16.515 110.371 -20.289 9.227 75.247 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.014322746 -0.083659201 -0.006236402 2 8 -0.003543949 0.077328703 0.034040082 3 8 0.011183977 0.014920737 0.000735266 4 6 -0.034850502 -0.009170709 -0.010051973 5 6 -0.016161348 0.000166055 0.000028917 6 6 0.021134611 -0.030138619 0.058947990 7 1 -0.005178505 -0.008275942 -0.012372857 8 6 -0.008359620 -0.004147262 0.045199327 9 1 -0.010371320 0.009861810 -0.005303836 10 6 -0.013394367 0.097418234 -0.042352845 11 1 -0.007506905 -0.001749245 -0.002032588 12 6 0.049442986 -0.061015354 -0.054197493 13 1 -0.012392423 -0.003647266 0.002786930 14 6 0.002539040 0.001730664 -0.001310042 15 1 -0.000362736 0.000204907 0.000969906 16 1 -0.000312783 -0.000437026 -0.000406732 17 6 0.012233777 0.000469285 -0.006946374 18 1 0.001208831 -0.000735042 -0.000329328 19 1 0.000368489 0.000875270 -0.001167948 ------------------------------------------------------------------- Cartesian Forces: Max 0.097418234 RMS 0.028055748 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.073649004 RMS 0.013860532 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00153 0.00196 0.00913 0.00962 0.01279 Eigenvalues --- 0.01667 0.01795 0.01875 0.01927 0.02112 Eigenvalues --- 0.02280 0.02516 0.03014 0.03187 0.03608 Eigenvalues --- 0.04250 0.04380 0.04586 0.06230 0.06909 Eigenvalues --- 0.08445 0.08561 0.08687 0.09624 0.10302 Eigenvalues --- 0.10583 0.10870 0.12020 0.13700 0.14078 Eigenvalues --- 0.16000 0.22152 0.24250 0.25029 0.25491 Eigenvalues --- 0.26837 0.26918 0.27391 0.27814 0.27946 Eigenvalues --- 0.28438 0.32322 0.34832 0.36512 0.41269 Eigenvalues --- 0.48048 0.64250 0.77117 0.791591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D8 D1 D6 D2 D5 1 0.31072 -0.30541 0.30489 -0.29084 0.28940 D11 D7 D3 D9 D10 1 0.28533 0.28453 0.28357 0.27733 0.26544 RFO step: Lambda0=2.908619885D-03 Lambda=-8.40754668D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.523 Iteration 1 RMS(Cart)= 0.08950491 RMS(Int)= 0.01092748 Iteration 2 RMS(Cart)= 0.01131332 RMS(Int)= 0.00277765 Iteration 3 RMS(Cart)= 0.00016041 RMS(Int)= 0.00277256 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00277256 Iteration 1 RMS(Cart)= 0.00012021 RMS(Int)= 0.00005443 Iteration 2 RMS(Cart)= 0.00002388 RMS(Int)= 0.00005858 Iteration 3 RMS(Cart)= 0.00000478 RMS(Int)= 0.00006030 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00006067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00493 -0.07365 0.00000 -0.15207 -0.15021 2.85473 R2 2.75196 -0.01188 0.00000 -0.01268 -0.01268 2.73927 R3 4.53534 -0.01558 0.00000 0.00000 0.00000 4.53534 R4 4.62544 -0.01879 0.00000 0.00000 0.00000 4.62544 R5 2.80688 -0.00188 0.00000 -0.00174 -0.00354 2.80334 R6 2.84732 -0.02307 0.00000 -0.02445 -0.02590 2.82142 R7 2.52445 0.00234 0.00000 0.00408 0.00408 2.52853 R8 2.79147 -0.00396 0.00000 0.00077 0.00072 2.79219 R9 2.51882 0.01504 0.00000 0.00660 0.00660 2.52542 R10 2.08743 -0.00995 0.00000 -0.00701 -0.00701 2.08043 R11 2.82302 -0.06490 0.00000 -0.12763 -0.12752 2.69550 R12 2.09382 -0.01014 0.00000 -0.01423 -0.01423 2.07959 R13 2.72445 -0.04587 0.00000 -0.08037 -0.08042 2.64403 R14 2.04810 0.00101 0.00000 0.00463 0.00463 2.05273 R15 2.53820 0.05825 0.00000 0.07523 0.07544 2.61364 R16 2.04078 0.00577 0.00000 0.00630 0.00630 2.04708 R17 2.04233 -0.00069 0.00000 -0.00066 -0.00066 2.04167 R18 2.04051 -0.00040 0.00000 -0.00104 -0.00104 2.03947 R19 2.04360 0.00109 0.00000 -0.00069 -0.00069 2.04291 R20 2.04388 0.00095 0.00000 -0.00085 -0.00085 2.04304 A1 1.89772 0.01330 0.00000 0.06091 0.06327 1.96099 A2 1.84275 0.00313 0.00000 -0.00832 -0.02235 1.82039 A3 1.86134 -0.01001 0.00000 -0.03322 -0.03044 1.83090 A4 1.76994 0.01251 0.00000 0.02984 0.01644 1.78638 A5 1.96581 0.00663 0.00000 0.01855 0.01565 1.98146 A6 2.17905 -0.00378 0.00000 -0.00788 -0.00645 2.17260 A7 2.13826 -0.00286 0.00000 -0.01062 -0.00918 2.12908 A8 2.03087 -0.00598 0.00000 -0.01296 -0.01448 2.01640 A9 2.19312 -0.00294 0.00000 -0.00869 -0.00749 2.18563 A10 2.04486 0.00946 0.00000 0.02227 0.02272 2.06758 A11 1.79851 -0.00862 0.00000 -0.00028 -0.00432 1.79419 A12 1.92648 -0.00235 0.00000 -0.02221 -0.01725 1.90923 A13 1.82076 -0.00712 0.00000 -0.08007 -0.08087 1.73989 A14 1.98311 0.00227 0.00000 0.00471 0.00266 1.98577 A15 1.94051 0.01134 0.00000 0.04981 0.05022 1.99072 A16 1.97864 0.00227 0.00000 0.03485 0.03214 2.01077 A17 1.73651 -0.01116 0.00000 -0.09009 -0.08863 1.64788 A18 1.68418 0.00470 0.00000 0.00605 0.00908 1.69326 A19 1.77842 -0.01105 0.00000 0.00991 0.00436 1.78278 A20 2.06252 -0.00082 0.00000 -0.00508 -0.00775 2.05477 A21 2.00951 0.01077 0.00000 0.02694 0.02761 2.03711 A22 2.07780 -0.00080 0.00000 0.01681 0.01626 2.09406 A23 2.06979 -0.00105 0.00000 0.01455 0.01595 2.08574 A24 2.02698 0.00309 0.00000 0.01599 0.01338 2.04035 A25 2.18573 -0.00210 0.00000 -0.03079 -0.02966 2.15606 A26 2.08576 -0.01003 0.00000 -0.00898 -0.01023 2.07552 A27 1.99333 0.01139 0.00000 0.04165 0.04237 2.03570 A28 2.19471 -0.00063 0.00000 -0.02971 -0.02915 2.16557 A29 2.15428 0.00062 0.00000 -0.00131 -0.00131 2.15297 A30 2.15880 -0.00064 0.00000 0.00088 0.00088 2.15968 A31 1.97008 0.00002 0.00000 0.00042 0.00042 1.97050 A32 2.15397 0.00135 0.00000 0.00011 0.00011 2.15408 A33 2.15704 -0.00076 0.00000 -0.00080 -0.00081 2.15624 A34 1.97217 -0.00059 0.00000 0.00069 0.00069 1.97286 D1 -1.93612 0.00653 0.00000 0.25384 0.25571 -1.68041 D2 0.05559 0.00265 0.00000 0.23934 0.23740 0.29299 D3 1.00996 -0.00121 0.00000 -0.22522 -0.22264 0.78732 D4 3.13335 -0.00471 0.00000 -0.23096 -0.23042 2.90293 D5 -1.01864 -0.00752 0.00000 -0.24920 -0.24612 -1.26476 D6 3.02675 0.01084 0.00000 -0.17482 -0.17476 2.85198 D7 -1.13305 0.00734 0.00000 -0.18057 -0.18254 -1.31559 D8 0.99815 0.00453 0.00000 -0.19880 -0.19824 0.79990 D9 -1.11867 -0.00275 0.00000 -0.23532 -0.23643 -1.35510 D10 3.06915 -0.00057 0.00000 -0.21104 -0.21219 2.85696 D11 0.94750 0.00169 0.00000 -0.23330 -0.23356 0.71394 D12 -0.07109 0.00148 0.00000 0.07853 0.07718 0.00609 D13 -3.02559 -0.00298 0.00000 0.07220 0.06998 -2.95561 D14 3.08274 0.00198 0.00000 0.07429 0.07456 -3.12588 D15 0.12824 -0.00248 0.00000 0.06796 0.06736 0.19560 D16 -1.15193 0.00079 0.00000 -0.03028 -0.02599 -1.17792 D17 3.04664 0.00791 0.00000 -0.00574 -0.00388 3.04276 D18 0.78942 -0.00720 0.00000 -0.10217 -0.10187 0.68755 D19 1.97775 0.00029 0.00000 -0.02614 -0.02344 1.95432 D20 -0.10686 0.00742 0.00000 -0.00160 -0.00132 -0.10819 D21 -2.36408 -0.00769 0.00000 -0.09803 -0.09931 -2.46339 D22 -0.00186 -0.00087 0.00000 -0.00008 -0.00100 -0.00286 D23 -3.13562 -0.00061 0.00000 0.00095 0.00003 -3.13560 D24 -3.13006 -0.00039 0.00000 -0.00491 -0.00399 -3.13405 D25 0.01936 -0.00013 0.00000 -0.00389 -0.00297 0.01640 D26 1.26856 -0.00722 0.00000 -0.03053 -0.03695 1.23161 D27 3.06087 -0.00850 0.00000 -0.07779 -0.07847 2.98240 D28 -0.61673 0.00810 0.00000 -0.00145 -0.00117 -0.61790 D29 -2.04372 -0.00436 0.00000 -0.02782 -0.03329 -2.07701 D30 -0.25142 -0.00564 0.00000 -0.07507 -0.07481 -0.32623 D31 2.35417 0.01095 0.00000 0.00127 0.00249 2.35666 D32 -3.13965 0.00140 0.00000 0.00164 0.00202 -3.13763 D33 0.00113 0.00051 0.00000 -0.00305 -0.00267 -0.00154 D34 0.19037 -0.00159 0.00000 -0.00133 -0.00171 0.18866 D35 -2.95203 -0.00249 0.00000 -0.00602 -0.00640 -2.95843 D36 -2.06129 0.00404 0.00000 0.05079 0.04535 -2.01594 D37 1.04244 0.00226 0.00000 0.04312 0.03620 1.07864 D38 2.29479 0.01285 0.00000 0.07108 0.07344 2.36823 D39 -0.88466 0.01108 0.00000 0.06340 0.06428 -0.82037 D40 0.03521 -0.00220 0.00000 -0.00911 -0.01063 0.02458 D41 3.13894 -0.00397 0.00000 -0.01678 -0.01979 3.11915 D42 -1.28672 0.00728 0.00000 0.04769 0.05081 -1.23591 D43 1.99330 0.00189 0.00000 0.02834 0.02867 2.02197 D44 0.57314 -0.00792 0.00000 -0.04181 -0.04045 0.53269 D45 -2.43003 -0.01331 0.00000 -0.06115 -0.06259 -2.49262 D46 -3.10944 0.00887 0.00000 0.02816 0.03099 -3.07845 D47 0.17058 0.00348 0.00000 0.00881 0.00885 0.17943 D48 0.18812 -0.00133 0.00000 0.01034 0.00843 0.19654 D49 -3.10917 0.00561 0.00000 0.03843 0.03858 -3.07059 D50 -2.99418 -0.00320 0.00000 0.00329 0.00003 -2.99414 D51 -0.00828 0.00375 0.00000 0.03139 0.03019 0.02191 Item Value Threshold Converged? Maximum Force 0.074251 0.000450 NO RMS Force 0.013784 0.000300 NO Maximum Displacement 0.433076 0.001800 NO RMS Displacement 0.097300 0.001200 NO Predicted change in Energy=-3.607828D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.543285 0.351003 -0.868521 2 8 0 -0.823146 -0.838866 -1.458176 3 8 0 -2.806561 -0.015428 -0.259352 4 6 0 1.217758 1.001226 0.368675 5 6 0 1.681994 -0.367993 0.036437 6 6 0 -0.151800 1.038681 0.962016 7 1 0 -0.461539 2.039340 1.300769 8 6 0 0.725855 -1.454402 0.334265 9 1 0 0.965301 -2.462890 -0.035410 10 6 0 -0.418083 -0.022114 1.877666 11 1 0 -0.915760 0.195467 2.818373 12 6 0 -0.067954 -1.298380 1.475832 13 1 0 -0.274316 -2.193529 2.049937 14 6 0 1.929686 2.114410 0.158120 15 1 0 2.919160 2.113589 -0.275719 16 1 0 1.582155 3.104757 0.409513 17 6 0 2.929918 -0.695531 -0.311925 18 1 0 3.235798 -1.704271 -0.551863 19 1 0 3.736411 0.020465 -0.387797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.510657 0.000000 3 O 1.449560 2.459505 0.000000 4 C 3.094641 3.299789 4.197993 0.000000 5 C 3.426125 2.954880 4.512086 1.483461 0.000000 6 C 2.399999 3.135796 3.106548 1.493032 2.489624 7 H 2.954061 4.003324 3.486428 2.183236 3.462444 8 C 3.139296 2.447679 3.860180 2.504648 1.477562 9 H 3.860709 2.803615 4.501907 3.496729 2.215266 10 C 2.991127 3.458179 3.204952 2.449542 2.814263 11 H 3.743149 4.400829 3.618287 3.346964 3.847724 12 C 3.223826 3.064289 3.486660 2.857803 2.449449 13 H 4.074595 3.800418 4.060690 3.906327 3.348719 14 C 4.028042 4.348831 5.209849 1.338041 2.497695 15 H 4.834412 4.911216 6.108753 2.132454 2.790388 16 H 4.357168 4.982559 5.426211 2.135250 3.494158 17 C 4.627589 3.926821 5.776893 2.504733 1.336394 18 H 5.211915 4.247982 6.280753 3.498513 2.132145 19 H 5.311830 4.761693 6.544331 2.806733 2.133425 6 7 8 9 10 6 C 0.000000 7 H 1.100914 0.000000 8 C 2.716581 3.814481 0.000000 9 H 3.808381 4.908291 1.100473 0.000000 10 C 1.426397 2.141096 2.396274 3.395732 0.000000 11 H 2.177316 2.430907 3.404080 4.330049 1.086257 12 C 2.394345 3.365402 1.399161 2.169689 1.383081 13 H 3.412589 4.302730 2.119005 2.440876 2.182977 14 C 2.477100 2.651271 3.770498 4.681791 3.610206 15 H 3.481122 3.730945 4.232401 4.981914 4.509488 16 H 2.753276 2.471059 4.639487 5.619355 3.991709 17 C 3.758643 4.645673 2.418954 2.657016 4.056711 18 H 4.614264 5.578277 2.673475 2.448955 4.699266 19 H 4.239922 4.954784 3.429293 3.737683 4.732225 11 12 13 14 15 11 H 0.000000 12 C 2.180084 0.000000 13 H 2.590221 1.083270 0.000000 14 C 4.342332 4.168221 5.195665 0.000000 15 H 5.287646 4.861307 5.844504 1.080405 0.000000 16 H 4.528372 4.821567 5.848872 1.079241 1.799871 17 C 5.038043 3.542137 4.253176 3.019466 2.809373 18 H 5.674762 3.897573 4.396548 4.097845 3.840908 19 H 5.652684 4.436852 5.189436 2.819022 2.249806 16 17 18 19 16 H 0.000000 17 C 4.096232 0.000000 18 H 5.175474 1.081060 0.000000 19 H 3.845695 1.081128 1.803399 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 16 0 -1.686110 0.416395 -0.723271 2 8 0 -1.134136 -0.830142 -1.374081 3 8 0 -2.869439 0.146777 0.069359 4 6 0 1.259159 0.906639 0.090276 5 6 0 1.584045 -0.496709 -0.264294 6 6 0 -0.006053 1.046670 0.870517 7 1 0 -0.200555 2.072228 1.220390 8 6 0 0.614203 -1.511157 0.197753 9 1 0 0.734352 -2.540480 -0.172517 10 6 0 -0.204325 0.024354 1.845281 11 1 0 -0.547276 0.293189 2.840301 12 6 0 0.003716 -1.280086 1.435317 13 1 0 -0.173962 -2.147944 2.058796 14 6 0 2.002000 1.965736 -0.251563 15 1 0 2.916994 1.890640 -0.821145 16 1 0 1.756996 2.981768 0.017533 17 6 0 2.746047 -0.913171 -0.776409 18 1 0 2.950402 -1.944563 -1.027726 19 1 0 3.576666 -0.253893 -0.986792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5519783 0.8188569 0.7796788 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 340.4143663314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999446 -0.026362 0.020140 0.002761 Ang= -3.82 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) = 0.435283216420E-01 A.U. after 17 cycles NFock= 16 Conv=0.60D-08 -V/T= 1.0013 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 16 0.010618416 -0.050982728 -0.009981728 2 8 -0.005547298 0.040938868 0.022667950 3 8 0.003914721 0.014762798 0.000792436 4 6 -0.022641261 -0.004861773 -0.014996957 5 6 -0.009749834 0.000271328 -0.001545208 6 6 0.019779095 -0.010113719 0.049129631 7 1 -0.005787983 -0.003611634 -0.010604295 8 6 0.003603634 -0.008702904 0.031103960 9 1 -0.006872221 0.006379469 -0.005151601 10 6 -0.008059348 0.055316051 -0.024544615 11 1 -0.008010475 -0.003294436 -0.002227466 12 6 0.032804793 -0.037102701 -0.028913890 13 1 -0.012342056 -0.001032825 0.000465282 14 6 0.001480679 0.001007233 -0.000710924 15 1 0.000037584 0.000056301 0.001013665 16 1 -0.000320469 -0.000223126 -0.000496443 17 6 0.006414625 0.001069413 -0.005041776 18 1 0.000663136 -0.000405741 0.000137465 19 1 0.000014265 0.000530128 -0.001095486 ------------------------------------------------------------------- Cartesian Forces: Max 0.055316051 RMS 0.017614915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039515918 RMS 0.008315907 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00301 0.00196 0.00915 0.00972 0.01313 Eigenvalues --- 0.01667 0.01794 0.01877 0.01926 0.02116 Eigenvalues --- 0.02278 0.02531 0.03005 0.03251 0.03638 Eigenvalues --- 0.04242 0.04379 0.04586 0.06209 0.06997 Eigenvalues --- 0.08443 0.08555 0.08678 0.09657 0.10301 Eigenvalues --- 0.10582 0.10871 0.12006 0.13690 0.14066 Eigenvalues --- 0.15996 0.22744 0.24295 0.25018 0.25515 Eigenvalues --- 0.26837 0.26918 0.27387 0.27812 0.27945 Eigenvalues --- 0.28443 0.32331 0.34867 0.36511 0.41344 Eigenvalues --- 0.48045 0.64262 0.77115 0.791551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D6 D8 D1 D11 D7 1 0.31319 0.31239 -0.30180 0.28902 0.28884 D2 D3 D9 D5 D10 1 -0.28312 0.27809 0.27787 0.27728 0.27061 RFO step: Lambda0=7.084093469D-03 Lambda=-4.80316617D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.737 Iteration 1 RMS(Cart)= 0.08633922 RMS(Int)= 0.00787869 Iteration 2 RMS(Cart)= 0.00785024 RMS(Int)= 0.00268233 Iteration 3 RMS(Cart)= 0.00006994 RMS(Int)= 0.00268123 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00268123 Iteration 1 RMS(Cart)= 0.00021689 RMS(Int)= 0.00010219 Iteration 2 RMS(Cart)= 0.00004606 RMS(Int)= 0.00011029 Iteration 3 RMS(Cart)= 0.00000962 RMS(Int)= 0.00011382 Iteration 4 RMS(Cart)= 0.00000200 RMS(Int)= 0.00011462 Iteration 5 RMS(Cart)= 0.00000042 RMS(Int)= 0.00011479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85473 -0.03952 0.00000 -0.11084 -0.10953 2.74520 R2 2.73927 -0.00681 0.00000 -0.01662 -0.01662 2.72266 R3 4.53534 -0.00606 0.00000 0.00000 0.00000 4.53534 R4 4.62544 -0.00856 0.00000 0.00000 0.00000 4.62544 R5 2.80334 0.00087 0.00000 -0.00033 -0.00264 2.80069 R6 2.82142 -0.01117 0.00000 -0.02168 -0.02330 2.79812 R7 2.52853 0.00137 0.00000 0.00403 0.00403 2.53256 R8 2.79219 -0.00075 0.00000 -0.00078 -0.00110 2.79109 R9 2.52542 0.00789 0.00000 0.00544 0.00544 2.53086 R10 2.08043 -0.00492 0.00000 -0.00824 -0.00824 2.07219 R11 2.69550 -0.03281 0.00000 -0.09363 -0.09349 2.60200 R12 2.07959 -0.00561 0.00000 -0.01351 -0.01351 2.06608 R13 2.64403 -0.02286 0.00000 -0.06317 -0.06230 2.58173 R14 2.05273 0.00108 0.00000 0.00461 0.00461 2.05734 R15 2.61364 0.03706 0.00000 0.07374 0.07505 2.68869 R16 2.04708 0.00345 0.00000 0.00526 0.00526 2.05234 R17 2.04167 -0.00037 0.00000 -0.00046 -0.00046 2.04121 R18 2.03947 -0.00022 0.00000 -0.00076 -0.00076 2.03871 R19 2.04291 0.00054 0.00000 -0.00083 -0.00083 2.04207 R20 2.04304 0.00044 0.00000 -0.00102 -0.00102 2.04201 A1 1.96099 0.01242 0.00000 0.09505 0.09592 2.05691 A2 1.82039 0.00061 0.00000 -0.04531 -0.05725 1.76314 A3 1.83090 -0.00618 0.00000 -0.01146 -0.00841 1.82249 A4 1.78638 0.00879 0.00000 0.02003 0.00839 1.79477 A5 1.98146 0.00468 0.00000 0.02069 0.01871 2.00017 A6 2.17260 -0.00264 0.00000 -0.00926 -0.00829 2.16431 A7 2.12908 -0.00203 0.00000 -0.01135 -0.01038 2.11870 A8 2.01640 -0.00247 0.00000 -0.00509 -0.00617 2.01022 A9 2.18563 -0.00288 0.00000 -0.01437 -0.01364 2.17199 A10 2.06758 0.00573 0.00000 0.02232 0.02262 2.09020 A11 1.79419 -0.00765 0.00000 -0.03770 -0.03987 1.75432 A12 1.90923 -0.00304 0.00000 -0.03618 -0.03108 1.87815 A13 1.73989 -0.00572 0.00000 -0.08595 -0.08546 1.65443 A14 1.98577 0.00178 0.00000 0.01417 0.00855 1.99432 A15 1.99072 0.00777 0.00000 0.06024 0.05629 2.04702 A16 2.01077 0.00336 0.00000 0.05064 0.04655 2.05732 A17 1.64788 -0.00817 0.00000 -0.11772 -0.11503 1.53285 A18 1.69326 0.00250 0.00000 0.00605 0.00772 1.70098 A19 1.78278 -0.00839 0.00000 -0.01200 -0.01570 1.76708 A20 2.05477 -0.00119 0.00000 -0.00576 -0.01011 2.04466 A21 2.03711 0.00723 0.00000 0.03541 0.03296 2.07008 A22 2.09406 0.00036 0.00000 0.02553 0.02427 2.11834 A23 2.08574 0.00134 0.00000 0.02284 0.02425 2.10999 A24 2.04035 0.00197 0.00000 0.01671 0.01407 2.05443 A25 2.15606 -0.00336 0.00000 -0.04022 -0.03915 2.11692 A26 2.07552 -0.00560 0.00000 -0.00245 -0.00368 2.07184 A27 2.03570 0.00913 0.00000 0.05375 0.05386 2.08956 A28 2.16557 -0.00296 0.00000 -0.04535 -0.04552 2.12005 A29 2.15297 0.00031 0.00000 -0.00057 -0.00057 2.15240 A30 2.15968 -0.00035 0.00000 0.00016 0.00016 2.15984 A31 1.97050 0.00004 0.00000 0.00040 0.00040 1.97090 A32 2.15408 0.00069 0.00000 -0.00063 -0.00064 2.15344 A33 2.15624 -0.00044 0.00000 -0.00021 -0.00022 2.15602 A34 1.97286 -0.00026 0.00000 0.00082 0.00082 1.97368 D1 -1.68041 0.00421 0.00000 0.21410 0.21669 -1.46372 D2 0.29299 0.00293 0.00000 0.21848 0.21458 0.50757 D3 0.78732 -0.00109 0.00000 -0.19695 -0.19259 0.59473 D4 2.90293 -0.00468 0.00000 -0.21850 -0.21674 2.68619 D5 -1.26476 -0.00506 0.00000 -0.22008 -0.21590 -1.48066 D6 2.85198 0.01044 0.00000 -0.11521 -0.11420 2.73778 D7 -1.31559 0.00685 0.00000 -0.13676 -0.13835 -1.45394 D8 0.79990 0.00648 0.00000 -0.13834 -0.13751 0.66239 D9 -1.35510 -0.00280 0.00000 -0.22224 -0.22521 -1.58031 D10 2.85696 -0.00049 0.00000 -0.19583 -0.19790 2.65906 D11 0.71394 0.00068 0.00000 -0.22155 -0.22169 0.49225 D12 0.00609 0.00121 0.00000 0.07150 0.07040 0.07648 D13 -2.95561 -0.00182 0.00000 0.05028 0.04874 -2.90687 D14 -3.12588 0.00068 0.00000 0.06129 0.06142 -3.06446 D15 0.19560 -0.00235 0.00000 0.04007 0.03977 0.23537 D16 -1.17792 -0.00090 0.00000 -0.04026 -0.03596 -1.21389 D17 3.04276 0.00662 0.00000 0.01955 0.02098 3.06373 D18 0.68755 -0.00872 0.00000 -0.13743 -0.13811 0.54944 D19 1.95432 -0.00039 0.00000 -0.03034 -0.02724 1.92708 D20 -0.10819 0.00714 0.00000 0.02947 0.02970 -0.07848 D21 -2.46339 -0.00821 0.00000 -0.12750 -0.12939 -2.59278 D22 -0.00286 -0.00049 0.00000 -0.00004 -0.00078 -0.00365 D23 -3.13560 -0.00017 0.00000 0.00172 0.00098 -3.13462 D24 -3.13405 -0.00110 0.00000 -0.01124 -0.01050 3.13863 D25 0.01640 -0.00078 0.00000 -0.00948 -0.00874 0.00766 D26 1.23161 -0.00457 0.00000 -0.03574 -0.04124 1.19038 D27 2.98240 -0.00639 0.00000 -0.09439 -0.09436 2.88804 D28 -0.61790 0.00785 0.00000 0.03425 0.03449 -0.58341 D29 -2.07701 -0.00262 0.00000 -0.01982 -0.02446 -2.10147 D30 -0.32623 -0.00445 0.00000 -0.07847 -0.07758 -0.40381 D31 2.35666 0.00979 0.00000 0.05017 0.05127 2.40793 D32 -3.13763 0.00086 0.00000 0.00314 0.00344 -3.13419 D33 -0.00154 0.00019 0.00000 -0.00231 -0.00201 -0.00355 D34 0.18866 -0.00145 0.00000 -0.01594 -0.01624 0.17242 D35 -2.95843 -0.00212 0.00000 -0.02139 -0.02169 -2.98012 D36 -2.01594 0.00375 0.00000 0.06069 0.05589 -1.96005 D37 1.07864 0.00254 0.00000 0.04444 0.03840 1.11704 D38 2.36823 0.01295 0.00000 0.12935 0.13215 2.50038 D39 -0.82037 0.01175 0.00000 0.11310 0.11465 -0.70572 D40 0.02458 -0.00193 0.00000 -0.01325 -0.01559 0.00899 D41 3.11915 -0.00314 0.00000 -0.02950 -0.03308 3.08607 D42 -1.23591 0.00447 0.00000 0.06493 0.06691 -1.16900 D43 2.02197 -0.00056 0.00000 0.01421 0.01290 2.03487 D44 0.53269 -0.00739 0.00000 -0.06749 -0.06646 0.46622 D45 -2.49262 -0.01243 0.00000 -0.11821 -0.12046 -2.61308 D46 -3.07845 0.00681 0.00000 0.05568 0.05875 -3.01970 D47 0.17943 0.00178 0.00000 0.00495 0.00475 0.18418 D48 0.19654 -0.00223 0.00000 -0.00754 -0.00910 0.18744 D49 -3.07059 0.00404 0.00000 0.05454 0.05302 -3.01757 D50 -2.99414 -0.00334 0.00000 -0.02256 -0.02479 -3.01893 D51 0.02191 0.00293 0.00000 0.03951 0.03733 0.05924 Item Value Threshold Converged? Maximum Force 0.039781 0.000450 NO RMS Force 0.008331 0.000300 NO Maximum Displacement 0.433064 0.001800 NO RMS Displacement 0.088997 0.001200 NO Predicted change in Energy=-2.399304D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.527006 0.343898 -0.770000 2 8 0 -0.666489 -0.609698 -1.448599 3 8 0 -2.709476 -0.160598 -0.119569 4 6 0 1.218362 0.983200 0.371833 5 6 0 1.692459 -0.386525 0.062652 6 6 0 -0.105276 1.042834 1.032823 7 1 0 -0.416285 2.051929 1.328511 8 6 0 0.732934 -1.467267 0.367255 9 1 0 0.936736 -2.451379 -0.063259 10 6 0 -0.445451 -0.004001 1.860064 11 1 0 -1.012570 0.166898 2.773538 12 6 0 -0.100951 -1.318739 1.439194 13 1 0 -0.438040 -2.195268 1.984698 14 6 0 1.907836 2.096867 0.088220 15 1 0 2.876137 2.089589 -0.390409 16 1 0 1.561497 3.091783 0.320776 17 6 0 2.947721 -0.692015 -0.290395 18 1 0 3.273372 -1.696793 -0.518672 19 1 0 3.736082 0.040822 -0.385822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.452698 0.000000 3 O 1.440768 2.478267 0.000000 4 C 3.041306 3.066588 4.120396 0.000000 5 C 3.404671 2.810395 4.411494 1.482063 0.000000 6 C 2.400000 3.033690 3.091620 1.480703 2.493221 7 H 2.924863 3.854764 3.500134 2.174738 3.463418 8 C 3.111430 2.447679 3.714104 2.498090 1.476982 9 H 3.792503 2.807362 4.306473 3.473465 2.202406 10 C 2.864966 3.370901 3.011524 2.440835 2.819163 11 H 3.585057 4.306891 3.369987 3.378105 3.869414 12 C 3.111034 3.026866 3.251990 2.859855 2.445447 13 H 3.901483 3.788634 3.705029 3.930352 3.391878 14 C 3.950644 4.039116 5.143821 1.340173 2.492845 15 H 4.751757 4.577785 6.027915 2.133852 2.781636 16 H 4.275456 4.668573 5.386381 2.136930 3.490331 17 C 4.618043 3.796146 5.684669 2.497114 1.339272 18 H 5.222185 4.191544 6.189802 3.492625 2.134015 19 H 5.285788 4.575512 6.454199 2.793033 2.135451 6 7 8 9 10 6 C 0.000000 7 H 1.096554 0.000000 8 C 2.728770 3.824848 0.000000 9 H 3.807455 4.903823 1.093322 0.000000 10 C 1.376921 2.123735 2.399629 3.405770 0.000000 11 H 2.149543 2.448878 3.392267 4.324649 1.088699 12 C 2.396286 3.387195 1.366191 2.148728 1.422796 13 H 3.391475 4.297644 2.125391 2.479864 2.194821 14 C 2.460870 2.634745 3.763151 4.653227 3.618154 15 H 3.465560 3.714316 4.221208 4.948605 4.525560 16 H 2.735569 2.451214 4.633964 5.591463 3.997641 17 C 3.752519 4.633209 2.436966 2.681607 4.075716 18 H 4.618219 5.574816 2.700254 2.497332 4.727956 19 H 4.215758 4.921956 3.443887 3.761842 4.746708 11 12 13 14 15 11 H 0.000000 12 C 2.195140 0.000000 13 H 2.555814 1.086051 0.000000 14 C 4.411857 4.186493 5.246159 0.000000 15 H 5.369296 4.881311 5.914803 1.080159 0.000000 16 H 4.604000 4.844306 5.892342 1.078838 1.799571 17 C 5.080288 3.560711 4.347321 3.000429 2.784322 18 H 5.716755 3.919466 4.504433 4.077359 3.809321 19 H 5.705011 4.461156 5.295541 2.791867 2.221930 16 17 18 19 16 H 0.000000 17 C 4.075816 0.000000 18 H 5.154187 1.080618 0.000000 19 H 3.812672 1.080587 1.803068 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 16 0 -1.643304 0.499488 -0.693033 2 8 0 -0.915959 -0.438290 -1.530812 3 8 0 -2.794950 0.010641 0.021496 4 6 0 1.231445 0.860100 0.231801 5 6 0 1.578966 -0.501666 -0.238660 6 6 0 -0.020076 0.939593 1.019112 7 1 0 -0.231986 1.934178 1.429387 8 6 0 0.577487 -1.544869 0.061745 9 1 0 0.672526 -2.495539 -0.469808 10 6 0 -0.356929 -0.156443 1.781442 11 1 0 -0.826396 -0.036319 2.756345 12 6 0 -0.144348 -1.445240 1.217386 13 1 0 -0.491529 -2.346118 1.714770 14 6 0 1.968812 1.950698 -0.019094 15 1 0 2.887337 1.928211 -0.587028 16 1 0 1.715142 2.939215 0.330732 17 6 0 2.773022 -0.849808 -0.735324 18 1 0 3.005833 -1.847247 -1.079779 19 1 0 3.598915 -0.161194 -0.842013 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5933202 0.8480472 0.8078249 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 343.3320319522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997776 -0.062555 0.022979 0.001699 Ang= -7.64 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) = 0.214138155195E-01 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 1.0006 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 16 -0.002320599 -0.019493996 -0.004698685 2 8 0.001208715 0.010428766 0.003992525 3 8 -0.001249532 0.010852233 0.000261752 4 6 -0.010840814 -0.000333948 -0.015630808 5 6 -0.003360344 0.000418289 -0.001092524 6 6 0.018336136 0.010125304 0.032177071 7 1 -0.005082577 -0.000452807 -0.006829937 8 6 0.012394519 -0.010360623 0.013705193 9 1 -0.003461539 0.002299357 -0.003514440 10 6 -0.006062933 0.013143367 -0.005413567 11 1 -0.006830920 -0.003190851 -0.002828080 12 6 0.013829506 -0.015089477 -0.003891420 13 1 -0.009279407 0.000627095 -0.002004052 14 6 0.000875388 0.000331740 -0.000225430 15 1 0.000229760 0.000029053 0.000680789 16 1 -0.000298005 -0.000056587 -0.000465818 17 6 0.001728283 0.000673476 -0.003764338 18 1 0.000346618 -0.000212899 0.000479622 19 1 -0.000162253 0.000262507 -0.000937852 ------------------------------------------------------------------- Cartesian Forces: Max 0.032177071 RMS 0.008273673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016823158 RMS 0.003736344 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.00925 0.00196 0.00916 0.00980 0.01373 Eigenvalues --- 0.01664 0.01788 0.01878 0.01925 0.02119 Eigenvalues --- 0.02248 0.02525 0.02951 0.03311 0.03700 Eigenvalues --- 0.04188 0.04371 0.04584 0.06106 0.07057 Eigenvalues --- 0.08419 0.08517 0.08654 0.09713 0.10272 Eigenvalues --- 0.10580 0.10870 0.11924 0.13649 0.14023 Eigenvalues --- 0.15984 0.23405 0.24387 0.24984 0.25554 Eigenvalues --- 0.26837 0.26918 0.27369 0.27802 0.27943 Eigenvalues --- 0.28442 0.32319 0.34912 0.36494 0.41482 Eigenvalues --- 0.48037 0.64167 0.77108 0.791481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D6 D8 D11 D1 D9 1 0.30430 0.30159 0.29772 -0.29409 0.28428 D10 D7 D2 D3 D5 1 0.28291 0.28166 -0.27156 0.26472 0.26201 RFO step: Lambda0=2.417057096D-03 Lambda=-2.07599898D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09540009 RMS(Int)= 0.00721131 Iteration 2 RMS(Cart)= 0.00769186 RMS(Int)= 0.00271339 Iteration 3 RMS(Cart)= 0.00004876 RMS(Int)= 0.00271307 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00271307 Iteration 1 RMS(Cart)= 0.00027388 RMS(Int)= 0.00012825 Iteration 2 RMS(Cart)= 0.00005859 RMS(Int)= 0.00013848 Iteration 3 RMS(Cart)= 0.00001235 RMS(Int)= 0.00014299 Iteration 4 RMS(Cart)= 0.00000260 RMS(Int)= 0.00014402 Iteration 5 RMS(Cart)= 0.00000055 RMS(Int)= 0.00014424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74520 -0.00566 0.00000 0.00115 0.00200 2.74720 R2 2.72266 -0.00266 0.00000 -0.01957 -0.01957 2.70309 R3 4.53534 0.00285 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.00004 0.00000 0.00000 0.00000 4.62544 R5 2.80069 0.00377 0.00000 0.00167 -0.00150 2.79919 R6 2.79812 0.00012 0.00000 -0.00960 -0.01164 2.78648 R7 2.53256 0.00067 0.00000 0.00373 0.00373 2.53629 R8 2.79109 0.00184 0.00000 -0.00651 -0.00721 2.78388 R9 2.53086 0.00274 0.00000 0.00432 0.00432 2.53517 R10 2.07219 -0.00082 0.00000 -0.01111 -0.01111 2.06108 R11 2.60200 -0.00078 0.00000 0.00330 0.00304 2.60505 R12 2.06608 -0.00133 0.00000 -0.00769 -0.00769 2.05839 R13 2.58173 -0.00066 0.00000 -0.00500 -0.00279 2.57894 R14 2.05734 0.00068 0.00000 0.00101 0.00101 2.05835 R15 2.68869 0.01682 0.00000 0.04728 0.04957 2.73826 R16 2.05234 0.00137 0.00000 0.00236 0.00236 2.05470 R17 2.04121 -0.00010 0.00000 -0.00019 -0.00019 2.04101 R18 2.03871 -0.00006 0.00000 -0.00022 -0.00022 2.03849 R19 2.04207 0.00020 0.00000 -0.00056 -0.00056 2.04151 R20 2.04201 0.00014 0.00000 -0.00051 -0.00051 2.04151 A1 2.05691 0.00864 0.00000 0.10231 0.10233 2.15924 A2 1.76314 -0.00173 0.00000 -0.09730 -0.10352 1.65962 A3 1.82249 -0.00131 0.00000 0.05996 0.06315 1.88564 A4 1.79477 0.00510 0.00000 0.03802 0.02891 1.82368 A5 2.00017 0.00276 0.00000 0.02722 0.02551 2.02569 A6 2.16431 -0.00177 0.00000 -0.01571 -0.01490 2.14942 A7 2.11870 -0.00099 0.00000 -0.01150 -0.01069 2.10801 A8 2.01022 0.00044 0.00000 0.01192 0.01090 2.02112 A9 2.17199 -0.00198 0.00000 -0.01715 -0.01711 2.15488 A10 2.09020 0.00174 0.00000 0.01174 0.01178 2.10197 A11 1.75432 -0.00508 0.00000 -0.07935 -0.07944 1.67488 A12 1.87815 -0.00292 0.00000 -0.05767 -0.05357 1.82458 A13 1.65443 -0.00346 0.00000 -0.06826 -0.06717 1.58726 A14 1.99432 0.00099 0.00000 0.01928 0.00917 2.00348 A15 2.04702 0.00298 0.00000 0.05136 0.04232 2.08934 A16 2.05732 0.00327 0.00000 0.05918 0.05445 2.11177 A17 1.53285 -0.00540 0.00000 -0.15495 -0.15198 1.38087 A18 1.70098 0.00057 0.00000 0.01840 0.01891 1.71989 A19 1.76708 -0.00389 0.00000 -0.02320 -0.02496 1.74211 A20 2.04466 -0.00068 0.00000 0.00188 -0.00397 2.04069 A21 2.07008 0.00339 0.00000 0.02905 0.02387 2.09395 A22 2.11834 0.00021 0.00000 0.02068 0.01822 2.13656 A23 2.10999 0.00235 0.00000 0.01646 0.01811 2.12810 A24 2.05443 0.00028 0.00000 0.01454 0.01089 2.06532 A25 2.11692 -0.00267 0.00000 -0.03341 -0.03223 2.08469 A26 2.07184 -0.00157 0.00000 0.01181 0.00988 2.08172 A27 2.08956 0.00486 0.00000 0.04154 0.03986 2.12941 A28 2.12005 -0.00308 0.00000 -0.04748 -0.04885 2.07121 A29 2.15240 0.00014 0.00000 0.00166 0.00166 2.15405 A30 2.15984 -0.00016 0.00000 -0.00152 -0.00152 2.15832 A31 1.97090 0.00002 0.00000 -0.00012 -0.00012 1.97078 A32 2.15344 0.00026 0.00000 -0.00055 -0.00055 2.15288 A33 2.15602 -0.00018 0.00000 0.00063 0.00063 2.15665 A34 1.97368 -0.00008 0.00000 -0.00010 -0.00010 1.97357 D1 -1.46372 0.00102 0.00000 0.12190 0.12470 -1.33902 D2 0.50757 0.00205 0.00000 0.17523 0.17223 0.67980 D3 0.59473 -0.00040 0.00000 -0.13323 -0.12797 0.46675 D4 2.68619 -0.00284 0.00000 -0.17192 -0.16767 2.51852 D5 -1.48066 -0.00159 0.00000 -0.15307 -0.14709 -1.62776 D6 2.73778 0.00789 0.00000 -0.03818 -0.03774 2.70004 D7 -1.45394 0.00545 0.00000 -0.07687 -0.07744 -1.53138 D8 0.66239 0.00670 0.00000 -0.05803 -0.05687 0.60553 D9 -1.58031 -0.00175 0.00000 -0.19385 -0.19978 -1.78008 D10 2.65906 -0.00039 0.00000 -0.17642 -0.17943 2.47963 D11 0.49225 0.00035 0.00000 -0.19761 -0.19739 0.29486 D12 0.07648 0.00094 0.00000 0.07189 0.07176 0.14824 D13 -2.90687 -0.00077 0.00000 0.02310 0.02285 -2.88401 D14 -3.06446 -0.00009 0.00000 0.05777 0.05812 -3.00634 D15 0.23537 -0.00180 0.00000 0.00898 0.00922 0.24459 D16 -1.21389 -0.00173 0.00000 -0.07823 -0.07455 -1.28843 D17 3.06373 0.00425 0.00000 0.02768 0.02783 3.09157 D18 0.54944 -0.00774 0.00000 -0.18724 -0.18833 0.36111 D19 1.92708 -0.00073 0.00000 -0.06452 -0.06126 1.86582 D20 -0.07848 0.00525 0.00000 0.04139 0.04112 -0.03737 D21 -2.59278 -0.00674 0.00000 -0.17353 -0.17504 -2.76782 D22 -0.00365 -0.00006 0.00000 0.00258 0.00218 -0.00146 D23 -3.13462 0.00009 0.00000 0.00075 0.00036 -3.13426 D24 3.13863 -0.00116 0.00000 -0.01248 -0.01209 3.12655 D25 0.00766 -0.00101 0.00000 -0.01430 -0.01391 -0.00625 D26 1.19038 -0.00160 0.00000 -0.04196 -0.04557 1.14480 D27 2.88804 -0.00375 0.00000 -0.10059 -0.10036 2.78768 D28 -0.58341 0.00556 0.00000 0.06745 0.06776 -0.51564 D29 -2.10147 -0.00034 0.00000 0.00153 -0.00109 -2.10257 D30 -0.40381 -0.00249 0.00000 -0.05709 -0.05588 -0.45969 D31 2.40793 0.00682 0.00000 0.11094 0.11224 2.52017 D32 -3.13419 0.00034 0.00000 0.00146 0.00151 -3.13268 D33 -0.00355 -0.00001 0.00000 -0.00146 -0.00142 -0.00497 D34 0.17242 -0.00131 0.00000 -0.04927 -0.04932 0.12310 D35 -2.98012 -0.00165 0.00000 -0.05220 -0.05225 -3.03237 D36 -1.96005 0.00328 0.00000 0.10056 0.09765 -1.86240 D37 1.11704 0.00246 0.00000 0.05728 0.05339 1.17043 D38 2.50038 0.01037 0.00000 0.21809 0.22022 2.72060 D39 -0.70572 0.00955 0.00000 0.17481 0.17596 -0.52976 D40 0.00899 -0.00123 0.00000 0.00983 0.00706 0.01605 D41 3.08607 -0.00204 0.00000 -0.03345 -0.03719 3.04888 D42 -1.16900 0.00200 0.00000 0.08986 0.09067 -1.07833 D43 2.03487 -0.00187 0.00000 -0.01371 -0.01638 2.01850 D44 0.46622 -0.00567 0.00000 -0.09650 -0.09544 0.37078 D45 -2.61308 -0.00954 0.00000 -0.20007 -0.20249 -2.81558 D46 -3.01970 0.00391 0.00000 0.07534 0.07798 -2.94172 D47 0.18418 0.00004 0.00000 -0.02823 -0.02907 0.15511 D48 0.18744 -0.00196 0.00000 -0.02728 -0.02840 0.15904 D49 -3.01757 0.00227 0.00000 0.08153 0.07828 -2.93929 D50 -3.01893 -0.00259 0.00000 -0.06879 -0.06961 -3.08854 D51 0.05924 0.00165 0.00000 0.04003 0.03708 0.09632 Item Value Threshold Converged? Maximum Force 0.016747 0.000450 NO RMS Force 0.003761 0.000300 NO Maximum Displacement 0.412683 0.001800 NO RMS Displacement 0.096007 0.001200 NO Predicted change in Energy=-1.319876D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.469640 0.385111 -0.680966 2 8 0 -0.448107 -0.392465 -1.363058 3 8 0 -2.661945 -0.180742 -0.129335 4 6 0 1.213753 0.957897 0.387190 5 6 0 1.705906 -0.410748 0.106570 6 6 0 -0.052032 1.049980 1.137917 7 1 0 -0.369902 2.065866 1.375631 8 6 0 0.778601 -1.506239 0.438560 9 1 0 0.951070 -2.463842 -0.051055 10 6 0 -0.478567 -0.022153 1.892202 11 1 0 -1.154635 0.100675 2.737349 12 6 0 -0.117083 -1.356247 1.457237 13 1 0 -0.601713 -2.207843 1.928556 14 6 0 1.868440 2.065832 0.006104 15 1 0 2.804254 2.048060 -0.532839 16 1 0 1.521036 3.066171 0.211700 17 6 0 2.955551 -0.678368 -0.301526 18 1 0 3.310218 -1.676587 -0.513328 19 1 0 3.706388 0.081179 -0.464069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.453755 0.000000 3 O 1.430411 2.543222 0.000000 4 C 2.944425 2.765614 4.072386 0.000000 5 C 3.367150 2.607664 4.380260 1.481267 0.000000 6 C 2.400000 2.914172 3.151548 1.474544 2.507539 7 H 2.874709 3.681022 3.544803 2.170846 3.471760 8 C 3.144063 2.447679 3.730524 2.502791 1.473164 9 H 3.791195 2.823057 4.274640 3.459676 2.193130 10 C 2.787343 3.276397 2.979749 2.467692 2.848055 11 H 3.444562 4.189953 3.251009 3.444900 3.919853 12 C 3.071424 2.998752 3.221078 2.876001 2.457958 13 H 3.779724 3.762169 3.548044 3.961519 3.445909 14 C 3.799957 3.644752 5.058639 1.342149 2.483941 15 H 4.588410 4.150093 5.916900 2.136493 2.767842 16 H 4.114497 4.280134 5.306231 2.137765 3.483418 17 C 4.566977 3.576797 5.642122 2.487078 1.341557 18 H 5.208238 4.061528 6.168609 3.485198 2.135518 19 H 5.189479 4.276955 6.382501 2.776060 2.137650 6 7 8 9 10 6 C 0.000000 7 H 1.090676 0.000000 8 C 2.777284 3.867441 0.000000 9 H 3.842761 4.929367 1.089253 0.000000 10 C 1.378531 2.153712 2.428181 3.432486 0.000000 11 H 2.162197 2.516357 3.406466 4.334276 1.089232 12 C 2.428194 3.432409 1.364716 2.154684 1.449025 13 H 3.397156 4.315559 2.148861 2.528939 2.189458 14 C 2.449728 2.624078 3.759582 4.621989 3.664082 15 H 3.456292 3.703761 4.204751 4.901394 4.576409 16 H 2.719825 2.435363 4.637846 5.565514 4.044780 17 C 3.755627 4.626264 2.443810 2.696034 4.127497 18 H 4.633088 5.578298 2.710017 2.529633 4.783160 19 H 4.198887 4.892813 3.450590 3.773525 4.803805 11 12 13 14 15 11 H 0.000000 12 C 2.199506 0.000000 13 H 2.507813 1.087301 0.000000 14 C 4.523331 4.214109 5.297336 0.000000 15 H 5.491743 4.907536 5.980951 1.080056 0.000000 16 H 4.725705 4.877764 5.938761 1.078721 1.799316 17 C 5.170619 3.604698 4.468409 2.967672 2.740403 18 H 5.801765 3.966376 4.642007 4.044037 3.758907 19 H 5.820567 4.514038 5.433600 2.745534 2.164993 16 17 18 19 16 H 0.000000 17 C 4.042624 0.000000 18 H 5.120605 1.080320 0.000000 19 H 3.760665 1.080319 1.802532 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 16 0 -1.586271 0.613345 -0.616555 2 8 0 -0.632350 0.013203 -1.534851 3 8 0 -2.780572 -0.038060 -0.174524 4 6 0 1.163399 0.781985 0.422923 5 6 0 1.577193 -0.476627 -0.239513 6 6 0 -0.064387 0.712566 1.236557 7 1 0 -0.322974 1.637174 1.754059 8 6 0 0.612827 -1.587753 -0.164593 9 1 0 0.718694 -2.383202 -0.901155 10 6 0 -0.510414 -0.507623 1.697586 11 1 0 -1.144290 -0.593667 2.579190 12 6 0 -0.231746 -1.686752 0.902808 13 1 0 -0.736847 -2.616339 1.153737 14 6 0 1.854264 1.927917 0.318480 15 1 0 2.765067 2.023311 -0.254110 16 1 0 1.564129 2.847269 0.802477 17 6 0 2.794597 -0.667994 -0.769682 18 1 0 3.091825 -1.583886 -1.259465 19 1 0 3.573708 0.080351 -0.762247 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6045728 0.8810575 0.8264350 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 345.1087839921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994898 -0.097214 0.026587 -0.004567 Ang= -11.58 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) = 0.992539889648E-02 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.006822641 -0.014141971 -0.014470966 2 8 -0.013610131 0.008901213 0.004107157 3 8 -0.002300077 0.004895062 0.000238435 4 6 -0.002760275 0.003180114 -0.008220464 5 6 0.002512161 -0.000110277 0.000180664 6 6 0.007256336 -0.005170768 0.029423139 7 1 -0.003992212 -0.000278455 -0.000950492 8 6 0.000559062 -0.004880827 0.014597405 9 1 -0.000935222 -0.000332826 -0.000082945 10 6 0.003966574 0.008089971 -0.013116707 11 1 -0.002578797 -0.001140511 -0.002780137 12 6 0.007978405 0.000029501 -0.003909738 13 1 -0.002872329 0.000649620 -0.002464658 14 6 0.000215001 0.000654337 0.000198702 15 1 0.000034014 -0.000014097 0.000031853 16 1 -0.000057389 0.000026512 -0.000241271 17 6 -0.000224541 -0.000344083 -0.002513182 18 1 0.000171940 -0.000000862 0.000490706 19 1 -0.000185162 -0.000011653 -0.000517501 ------------------------------------------------------------------- Cartesian Forces: Max 0.029423139 RMS 0.006527591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013636934 RMS 0.002799866 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00127 0.00194 0.00913 0.01010 0.01340 Eigenvalues --- 0.01661 0.01805 0.01887 0.01930 0.02132 Eigenvalues --- 0.02246 0.02392 0.02964 0.03004 0.03542 Eigenvalues --- 0.04037 0.04355 0.04581 0.05848 0.06821 Eigenvalues --- 0.08250 0.08479 0.08637 0.09659 0.10089 Eigenvalues --- 0.10576 0.10866 0.11705 0.13513 0.13946 Eigenvalues --- 0.15946 0.23618 0.24369 0.24968 0.25552 Eigenvalues --- 0.26837 0.26918 0.27331 0.27789 0.27942 Eigenvalues --- 0.28459 0.32172 0.34740 0.36390 0.41422 Eigenvalues --- 0.48025 0.63953 0.77086 0.791341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D6 D8 D10 D7 1 0.31772 -0.30969 -0.30240 -0.27115 -0.26411 D11 D3 D9 D5 D2 1 -0.26177 -0.25992 -0.25805 -0.25263 0.24069 RFO step: Lambda0=9.650780902D-03 Lambda=-7.76690669D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10137239 RMS(Int)= 0.03197194 Iteration 2 RMS(Cart)= 0.03681986 RMS(Int)= 0.00596767 Iteration 3 RMS(Cart)= 0.00146630 RMS(Int)= 0.00575533 Iteration 4 RMS(Cart)= 0.00001042 RMS(Int)= 0.00575532 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00575532 Iteration 1 RMS(Cart)= 0.00019259 RMS(Int)= 0.00007109 Iteration 2 RMS(Cart)= 0.00003216 RMS(Int)= 0.00007653 Iteration 3 RMS(Cart)= 0.00000657 RMS(Int)= 0.00007889 Iteration 4 RMS(Cart)= 0.00000137 RMS(Int)= 0.00007943 Iteration 5 RMS(Cart)= 0.00000029 RMS(Int)= 0.00007955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74720 -0.01364 0.00000 -0.02011 -0.01673 2.73047 R2 2.70309 0.00007 0.00000 -0.00243 -0.00243 2.70065 R3 4.53534 0.00852 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.00566 0.00000 0.00000 0.00000 4.62544 R5 2.79919 0.00273 0.00000 0.01787 0.01716 2.81635 R6 2.78648 0.00308 0.00000 0.02483 0.02328 2.80977 R7 2.53629 0.00065 0.00000 -0.00218 -0.00218 2.53411 R8 2.78388 0.00254 0.00000 0.01016 0.01092 2.79480 R9 2.53517 0.00062 0.00000 -0.00208 -0.00208 2.53309 R10 2.06108 0.00070 0.00000 0.00196 0.00196 2.06304 R11 2.60505 -0.01332 0.00000 -0.02343 -0.02338 2.58166 R12 2.05839 0.00018 0.00000 0.00430 0.00430 2.06269 R13 2.57894 -0.00887 0.00000 -0.01710 -0.01898 2.55996 R14 2.05835 -0.00069 0.00000 -0.00214 -0.00214 2.05622 R15 2.73826 0.00007 0.00000 0.00910 0.00708 2.74534 R16 2.05470 -0.00030 0.00000 -0.00061 -0.00061 2.05409 R17 2.04101 0.00001 0.00000 0.00088 0.00088 2.04189 R18 2.03849 0.00000 0.00000 -0.00012 -0.00012 2.03837 R19 2.04151 -0.00004 0.00000 -0.00091 -0.00091 2.04060 R20 2.04151 -0.00006 0.00000 -0.00023 -0.00023 2.04128 A1 2.15924 0.00201 0.00000 0.06914 0.07403 2.23327 A2 1.65962 0.00064 0.00000 -0.07697 -0.10161 1.55800 A3 1.88564 -0.00134 0.00000 0.00029 0.00013 1.88577 A4 1.82368 0.00170 0.00000 -0.11875 -0.13966 1.68403 A5 2.02569 -0.00156 0.00000 -0.00863 -0.00932 2.01637 A6 2.14942 0.00097 0.00000 0.00294 0.00321 2.15263 A7 2.10801 0.00058 0.00000 0.00587 0.00615 2.11416 A8 2.02112 -0.00153 0.00000 -0.01586 -0.01863 2.00249 A9 2.15488 0.00106 0.00000 0.01546 0.01760 2.17248 A10 2.10197 0.00050 0.00000 0.00065 0.00154 2.10351 A11 1.67488 -0.00200 0.00000 0.01111 0.00123 1.67611 A12 1.82458 -0.00091 0.00000 -0.00204 0.00583 1.83041 A13 1.58726 -0.00197 0.00000 -0.12609 -0.12593 1.46133 A14 2.00348 0.00006 0.00000 0.02331 0.02166 2.02514 A15 2.08934 0.00135 0.00000 0.02706 0.02583 2.11517 A16 2.11177 0.00068 0.00000 0.00052 -0.00443 2.10734 A17 1.38087 0.00075 0.00000 -0.06691 -0.06767 1.31321 A18 1.71989 0.00024 0.00000 0.00244 0.01318 1.73306 A19 1.74211 -0.00343 0.00000 0.00273 -0.00725 1.73486 A20 2.04069 -0.00022 0.00000 0.02577 0.02595 2.06664 A21 2.09395 0.00078 0.00000 0.01880 0.01947 2.11342 A22 2.13656 -0.00011 0.00000 -0.03341 -0.03666 2.09991 A23 2.12810 -0.00070 0.00000 0.01704 0.01774 2.14584 A24 2.06532 0.00287 0.00000 -0.00020 -0.00119 2.06413 A25 2.08469 -0.00220 0.00000 -0.01679 -0.01684 2.06786 A26 2.08172 0.00086 0.00000 -0.00157 -0.00184 2.07988 A27 2.12941 -0.00012 0.00000 0.00215 0.00224 2.13166 A28 2.07121 -0.00082 0.00000 -0.00077 -0.00082 2.07039 A29 2.15405 -0.00007 0.00000 -0.00198 -0.00200 2.15205 A30 2.15832 0.00011 0.00000 0.00119 0.00117 2.15949 A31 1.97078 -0.00004 0.00000 0.00087 0.00085 1.97163 A32 2.15288 0.00004 0.00000 0.00173 0.00173 2.15461 A33 2.15665 0.00001 0.00000 -0.00160 -0.00160 2.15506 A34 1.97357 -0.00004 0.00000 -0.00018 -0.00018 1.97339 D1 -1.33902 -0.00126 0.00000 0.31766 0.31659 -1.02243 D2 0.67980 -0.00162 0.00000 0.28676 0.26156 0.94136 D3 0.46675 0.00243 0.00000 -0.29138 -0.28684 0.17992 D4 2.51852 0.00157 0.00000 -0.26325 -0.26179 2.25674 D5 -1.62776 0.00148 0.00000 -0.30315 -0.30096 -1.92872 D6 2.70004 0.00448 0.00000 -0.25140 -0.25120 2.44884 D7 -1.53138 0.00362 0.00000 -0.22327 -0.22615 -1.75753 D8 0.60553 0.00353 0.00000 -0.26317 -0.26533 0.34020 D9 -1.78008 -0.00168 0.00000 -0.31472 -0.30956 -2.08964 D10 2.47963 -0.00147 0.00000 -0.33577 -0.32973 2.14989 D11 0.29486 -0.00039 0.00000 -0.30197 -0.29281 0.00205 D12 0.14824 0.00013 0.00000 0.08937 0.08614 0.23438 D13 -2.88401 -0.00029 0.00000 0.08683 0.08084 -2.80317 D14 -3.00634 -0.00043 0.00000 0.10534 0.10627 -2.90007 D15 0.24459 -0.00085 0.00000 0.10280 0.10098 0.34557 D16 -1.28843 -0.00079 0.00000 0.03234 0.04137 -1.24706 D17 3.09157 0.00128 0.00000 0.02254 0.02801 3.11957 D18 0.36111 -0.00405 0.00000 -0.10355 -0.10185 0.25927 D19 1.86582 -0.00025 0.00000 0.01680 0.02174 1.88756 D20 -0.03737 0.00182 0.00000 0.00699 0.00837 -0.02899 D21 -2.76782 -0.00350 0.00000 -0.11910 -0.12148 -2.88930 D22 -0.00146 0.00026 0.00000 0.01331 0.01105 0.00959 D23 -3.13426 0.00010 0.00000 -0.00056 -0.00282 -3.13708 D24 3.12655 -0.00034 0.00000 0.02991 0.03217 -3.12447 D25 -0.00625 -0.00050 0.00000 0.01604 0.01829 0.01204 D26 1.14480 -0.00060 0.00000 -0.06652 -0.08100 1.06380 D27 2.78768 0.00008 0.00000 -0.10092 -0.10562 2.68206 D28 -0.51564 0.00308 0.00000 -0.02945 -0.02973 -0.54538 D29 -2.10257 -0.00015 0.00000 -0.06302 -0.07478 -2.17735 D30 -0.45969 0.00053 0.00000 -0.09742 -0.09940 -0.55909 D31 2.52017 0.00353 0.00000 -0.02595 -0.02351 2.49666 D32 -3.13268 -0.00028 0.00000 -0.00755 -0.00618 -3.13886 D33 -0.00497 -0.00030 0.00000 -0.01186 -0.01049 -0.01546 D34 0.12310 -0.00060 0.00000 -0.00928 -0.01064 0.11246 D35 -3.03237 -0.00063 0.00000 -0.01359 -0.01496 -3.04733 D36 -1.86240 0.00126 0.00000 -0.00814 -0.01892 -1.88132 D37 1.17043 0.00076 0.00000 -0.00868 -0.02305 1.14739 D38 2.72060 0.00460 0.00000 0.04940 0.05335 2.77395 D39 -0.52976 0.00409 0.00000 0.04886 0.04923 -0.48053 D40 0.01605 -0.00093 0.00000 -0.09059 -0.08924 -0.07320 D41 3.04888 -0.00144 0.00000 -0.09113 -0.09337 2.95551 D42 -1.07833 -0.00042 0.00000 0.05028 0.06001 -1.01832 D43 2.01850 -0.00240 0.00000 0.04520 0.05016 2.06865 D44 0.37078 -0.00139 0.00000 -0.02379 -0.02140 0.34938 D45 -2.81558 -0.00337 0.00000 -0.02887 -0.03126 -2.84683 D46 -2.94172 0.00178 0.00000 0.05773 0.06204 -2.87968 D47 0.15511 -0.00021 0.00000 0.05265 0.05218 0.20729 D48 0.15904 -0.00137 0.00000 0.01667 0.01485 0.17389 D49 -2.93929 0.00053 0.00000 0.02150 0.02428 -2.91501 D50 -3.08854 -0.00177 0.00000 0.01828 0.01309 -3.07545 D51 0.09632 0.00013 0.00000 0.02311 0.02251 0.11883 Item Value Threshold Converged? Maximum Force 0.013445 0.000450 NO RMS Force 0.002635 0.000300 NO Maximum Displacement 0.726911 0.001800 NO RMS Displacement 0.130585 0.001200 NO Predicted change in Energy= 4.300569D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.478735 0.288848 -0.546888 2 8 0 -0.323206 -0.092183 -1.326189 3 8 0 -2.453185 -0.565407 0.055681 4 6 0 1.237007 0.981889 0.383417 5 6 0 1.718431 -0.402282 0.112415 6 6 0 -0.013718 1.080613 1.181358 7 1 0 -0.362176 2.091216 1.402929 8 6 0 0.733804 -1.467470 0.400786 9 1 0 0.811694 -2.408671 -0.146486 10 6 0 -0.496824 0.007521 1.875237 11 1 0 -1.186896 0.105103 2.710849 12 6 0 -0.182078 -1.324671 1.388669 13 1 0 -0.728221 -2.170899 1.797507 14 6 0 1.866148 2.080675 -0.058299 15 1 0 2.767618 2.049429 -0.653193 16 1 0 1.525656 3.085294 0.137426 17 6 0 2.972142 -0.712996 -0.246034 18 1 0 3.302680 -1.722369 -0.440878 19 1 0 3.751450 0.021896 -0.385467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444901 0.000000 3 O 1.429124 2.582695 0.000000 4 C 2.953138 2.551597 4.014853 0.000000 5 C 3.336797 2.516749 4.175190 1.490350 0.000000 6 C 2.400000 2.785503 3.150798 1.486865 2.518325 7 H 2.880455 3.495258 3.639373 2.197133 3.494551 8 C 2.979609 2.447678 3.330122 2.500575 1.478944 9 H 3.561319 2.836514 3.754720 3.457974 2.216934 10 C 2.628685 3.207680 2.732467 2.486180 2.860566 11 H 3.275940 4.133105 3.017116 3.472894 3.930677 12 C 2.833928 2.984861 2.740669 2.888693 2.468109 13 H 3.479917 3.773933 2.930369 3.975153 3.457405 14 C 3.825912 3.334986 5.066693 1.340993 2.493199 15 H 4.598093 3.820029 5.881892 2.134707 2.774498 16 H 4.161101 3.956871 5.400507 2.137322 3.492990 17 C 4.572145 3.522991 5.435714 2.505901 1.340455 18 H 5.188271 4.072878 5.891953 3.501354 2.135089 19 H 5.239481 4.183396 6.247962 2.799142 2.135645 6 7 8 9 10 6 C 0.000000 7 H 1.091711 0.000000 8 C 2.767817 3.856126 0.000000 9 H 3.823556 4.901799 1.091528 0.000000 10 C 1.366158 2.140792 2.421580 3.411388 0.000000 11 H 2.160395 2.517034 3.390938 4.298579 1.088103 12 C 2.420065 3.420661 1.354674 2.125874 1.452773 13 H 3.385630 4.295964 2.140831 2.491381 2.192054 14 C 2.463893 2.664718 3.752638 4.612361 3.690551 15 H 3.469872 3.744996 4.197124 4.894594 4.606402 16 H 2.734632 2.480645 4.628612 5.547432 4.072236 17 C 3.764285 4.658365 2.449034 2.748229 4.129487 18 H 4.635392 5.601270 2.715234 2.600517 4.774217 19 H 4.213350 4.939875 3.455806 3.821902 4.812362 11 12 13 14 15 11 H 0.000000 12 C 2.191363 0.000000 13 H 2.494948 1.086979 0.000000 14 C 4.570792 4.229104 5.315134 0.000000 15 H 5.543948 4.924882 6.003165 1.080521 0.000000 16 H 4.781421 4.891805 5.955116 1.078658 1.800157 17 C 5.168176 3.604928 4.471491 3.010493 2.799750 18 H 5.781810 3.955874 4.632462 4.083275 3.815473 19 H 5.829353 4.520336 5.444371 2.810690 2.269470 16 17 18 19 16 H 0.000000 17 C 4.082447 0.000000 18 H 5.158088 1.079840 0.000000 19 H 3.822563 1.080198 1.801922 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 16 0 -1.537834 0.635708 -0.633926 2 8 0 -0.423166 0.294532 -1.487655 3 8 0 -2.629042 -0.197831 -0.237855 4 6 0 1.221786 0.733064 0.412995 5 6 0 1.525909 -0.603217 -0.172672 6 6 0 -0.024321 0.810247 1.220478 7 1 0 -0.243924 1.780051 1.671132 8 6 0 0.404776 -1.566848 -0.130855 9 1 0 0.372987 -2.359433 -0.880676 10 6 0 -0.659062 -0.320014 1.651756 11 1 0 -1.350468 -0.326443 2.491925 12 6 0 -0.508249 -1.534805 0.869395 13 1 0 -1.169210 -2.372650 1.075963 14 6 0 1.998575 1.811080 0.232049 15 1 0 2.902369 1.798471 -0.360000 16 1 0 1.786713 2.779986 0.656121 17 6 0 2.736938 -0.985949 -0.601326 18 1 0 2.938296 -1.958330 -1.025571 19 1 0 3.608123 -0.347938 -0.572919 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6727511 0.9215121 0.8514135 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.5138514921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999099 0.017636 0.017565 0.034366 Ang= 4.86 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) = 0.170680710130E-01 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 1.0005 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 16 0.000618986 -0.003531413 -0.019245984 2 8 -0.018721122 0.001133511 -0.003052733 3 8 -0.004562827 0.002428421 -0.004530657 4 6 -0.005295602 -0.000397976 -0.002701602 5 6 -0.001778174 0.000183814 0.003862392 6 6 0.013179746 0.003595380 0.021536916 7 1 0.000780007 0.000160040 -0.000128460 8 6 0.005671865 -0.008329376 0.006036384 9 1 0.004287081 0.000596393 0.000064081 10 6 0.006325359 0.002878787 -0.002145340 11 1 -0.002983676 0.000296760 -0.002019236 12 6 0.007766500 -0.000796425 0.004943254 13 1 -0.003542095 0.000616296 -0.001848906 14 6 -0.000131358 -0.000404658 0.000926676 15 1 0.000125863 -0.000181840 0.000469976 16 1 -0.000149652 -0.000069162 -0.000175461 17 6 -0.001264057 0.001848186 -0.002317226 18 1 -0.000085887 0.000006360 0.000542006 19 1 -0.000240955 -0.000033100 -0.000216081 ------------------------------------------------------------------- Cartesian Forces: Max 0.021536916 RMS 0.005670654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022268536 RMS 0.003451815 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00079 0.00245 0.00923 0.00998 0.01367 Eigenvalues --- 0.01657 0.01799 0.01891 0.01938 0.02095 Eigenvalues --- 0.02211 0.02373 0.02907 0.03122 0.03461 Eigenvalues --- 0.04036 0.04352 0.04578 0.05679 0.06633 Eigenvalues --- 0.08068 0.08473 0.08633 0.09646 0.10056 Eigenvalues --- 0.10572 0.10862 0.11552 0.13351 0.13928 Eigenvalues --- 0.15945 0.23462 0.24130 0.24944 0.25484 Eigenvalues --- 0.26837 0.26918 0.27301 0.27770 0.27940 Eigenvalues --- 0.28443 0.32023 0.34678 0.36301 0.41301 Eigenvalues --- 0.48006 0.63313 0.77063 0.791151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D15 D30 D31 D13 D11 1 0.26688 -0.24310 -0.24254 0.23887 -0.22813 D29 D14 D7 D9 D10 1 -0.22595 0.21205 -0.20989 -0.19318 -0.19243 RFO step: Lambda0=7.939217780D-03 Lambda=-1.10070999D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.720 Iteration 1 RMS(Cart)= 0.15600082 RMS(Int)= 0.01508597 Iteration 2 RMS(Cart)= 0.02459779 RMS(Int)= 0.00196103 Iteration 3 RMS(Cart)= 0.00033313 RMS(Int)= 0.00195212 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00195212 Iteration 1 RMS(Cart)= 0.00014595 RMS(Int)= 0.00002790 Iteration 2 RMS(Cart)= 0.00000900 RMS(Int)= 0.00002881 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00002907 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00002913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73047 -0.01081 0.00000 -0.03328 -0.03295 2.69752 R2 2.70065 -0.00025 0.00000 -0.00220 -0.00220 2.69845 R3 4.53534 0.02227 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.01347 0.00000 0.00000 0.00000 4.62544 R5 2.81635 -0.00202 0.00000 -0.02312 -0.02335 2.79300 R6 2.80977 -0.00461 0.00000 -0.01456 -0.01498 2.79478 R7 2.53411 -0.00101 0.00000 0.00160 0.00160 2.53571 R8 2.79480 -0.00202 0.00000 -0.00353 -0.00301 2.79179 R9 2.53309 -0.00138 0.00000 -0.00326 -0.00326 2.52984 R10 2.06304 -0.00013 0.00000 0.00252 0.00252 2.06555 R11 2.58166 -0.00411 0.00000 -0.01027 -0.00879 2.57288 R12 2.06269 -0.00024 0.00000 -0.00435 -0.00435 2.05834 R13 2.55996 0.00111 0.00000 0.02271 0.02264 2.58260 R14 2.05622 0.00037 0.00000 0.00067 0.00067 2.05688 R15 2.74534 0.00312 0.00000 0.03218 0.03364 2.77898 R16 2.05409 0.00060 0.00000 0.00035 0.00035 2.05444 R17 2.04189 -0.00015 0.00000 0.00001 0.00001 2.04190 R18 2.03837 -0.00005 0.00000 -0.00086 -0.00086 2.03751 R19 2.04060 -0.00013 0.00000 -0.00146 -0.00146 2.03914 R20 2.04128 -0.00017 0.00000 -0.00067 -0.00067 2.04061 A1 2.23327 -0.00087 0.00000 -0.01313 -0.00632 2.22696 A2 1.55800 -0.00153 0.00000 -0.12709 -0.12558 1.43242 A3 1.88577 0.00405 0.00000 0.15318 0.15277 2.03854 A4 1.68403 0.00689 0.00000 0.10575 0.10859 1.79262 A5 2.01637 0.00219 0.00000 0.00946 0.00176 2.01814 A6 2.15263 -0.00091 0.00000 -0.00951 -0.00568 2.14695 A7 2.11416 -0.00127 0.00000 -0.00001 0.00382 2.11798 A8 2.00249 0.00150 0.00000 -0.01101 -0.01592 1.98657 A9 2.17248 -0.00250 0.00000 0.00013 0.00168 2.17416 A10 2.10351 0.00101 0.00000 0.00628 0.00835 2.11186 A11 1.67611 -0.00301 0.00000 -0.07601 -0.07869 1.59743 A12 1.83041 -0.00136 0.00000 -0.03343 -0.03971 1.79070 A13 1.46133 0.00402 0.00000 0.08871 0.09134 1.55267 A14 2.02514 -0.00094 0.00000 -0.05419 -0.05443 1.97071 A15 2.11517 -0.00127 0.00000 0.00101 -0.00085 2.11432 A16 2.10734 0.00229 0.00000 0.06056 0.06187 2.16921 A17 1.31321 0.00052 0.00000 -0.04168 -0.03985 1.27335 A18 1.73306 -0.00015 0.00000 0.02129 0.01937 1.75243 A19 1.73486 -0.00125 0.00000 0.00050 -0.00234 1.73252 A20 2.06664 -0.00065 0.00000 -0.00399 -0.00260 2.06404 A21 2.11342 -0.00301 0.00000 -0.04193 -0.04476 2.06866 A22 2.09991 0.00366 0.00000 0.04653 0.04799 2.14790 A23 2.14584 -0.00098 0.00000 0.00471 0.00493 2.15077 A24 2.06413 0.00118 0.00000 -0.00466 -0.00484 2.05929 A25 2.06786 -0.00021 0.00000 0.00115 0.00115 2.06900 A26 2.07988 0.00011 0.00000 -0.00154 -0.00392 2.07596 A27 2.13166 0.00087 0.00000 0.00630 0.00718 2.13884 A28 2.07039 -0.00108 0.00000 -0.00600 -0.00482 2.06557 A29 2.15205 -0.00023 0.00000 -0.00282 -0.00283 2.14923 A30 2.15949 0.00006 0.00000 0.00228 0.00228 2.16177 A31 1.97163 0.00017 0.00000 0.00053 0.00053 1.97216 A32 2.15461 -0.00020 0.00000 0.00141 0.00141 2.15602 A33 2.15506 0.00002 0.00000 -0.00191 -0.00191 2.15314 A34 1.97339 0.00018 0.00000 0.00052 0.00052 1.97391 D1 -1.02243 -0.00882 0.00000 -0.05033 -0.05173 -1.07417 D2 0.94136 -0.00508 0.00000 0.03893 0.04151 0.98287 D3 0.17992 0.00391 0.00000 0.03793 0.03428 0.21420 D4 2.25674 0.00145 0.00000 -0.05648 -0.05471 2.20203 D5 -1.92872 0.00476 0.00000 0.02687 0.02885 -1.89987 D6 2.44884 0.00337 0.00000 0.01035 0.00458 2.45342 D7 -1.75753 0.00091 0.00000 -0.08406 -0.08442 -1.84195 D8 0.34020 0.00422 0.00000 -0.00071 -0.00086 0.33935 D9 -2.08964 0.00227 0.00000 -0.08357 -0.08261 -2.17225 D10 2.14989 0.00288 0.00000 -0.07288 -0.07341 2.07649 D11 0.00205 -0.00057 0.00000 -0.12873 -0.12993 -0.12787 D12 0.23438 -0.00022 0.00000 0.21609 0.21650 0.45087 D13 -2.80317 -0.00049 0.00000 0.26646 0.26760 -2.53557 D14 -2.90007 -0.00094 0.00000 0.22628 0.22607 -2.67401 D15 0.34557 -0.00121 0.00000 0.27665 0.27717 0.62274 D16 -1.24706 -0.00309 0.00000 -0.21187 -0.21240 -1.45946 D17 3.11957 0.00042 0.00000 -0.11546 -0.11743 3.00214 D18 0.25927 -0.00027 0.00000 -0.15353 -0.15303 0.10624 D19 1.88756 -0.00238 0.00000 -0.22185 -0.22184 1.66572 D20 -0.02899 0.00113 0.00000 -0.12544 -0.12687 -0.15586 D21 -2.88930 0.00044 0.00000 -0.16351 -0.16247 -3.05177 D22 0.00959 0.00000 0.00000 0.01157 0.01186 0.02145 D23 -3.13708 0.00019 0.00000 0.00796 0.00826 -3.12882 D24 -3.12447 -0.00078 0.00000 0.02227 0.02198 -3.10249 D25 0.01204 -0.00059 0.00000 0.01867 0.01837 0.03042 D26 1.06380 0.00077 0.00000 -0.18359 -0.18083 0.88298 D27 2.68206 0.00103 0.00000 -0.17996 -0.17854 2.50352 D28 -0.54538 0.00124 0.00000 -0.16954 -0.16752 -0.71289 D29 -2.17735 0.00080 0.00000 -0.23213 -0.23027 -2.40761 D30 -0.55909 0.00106 0.00000 -0.22850 -0.22798 -0.78707 D31 2.49666 0.00126 0.00000 -0.21809 -0.21696 2.27970 D32 -3.13886 -0.00028 0.00000 -0.02583 -0.02675 3.11757 D33 -0.01546 -0.00008 0.00000 -0.02437 -0.02529 -0.04075 D34 0.11246 -0.00057 0.00000 0.02828 0.02920 0.14166 D35 -3.04733 -0.00037 0.00000 0.02974 0.03066 -3.01666 D36 -1.88132 0.00089 0.00000 -0.01090 -0.01263 -1.89395 D37 1.14739 0.00075 0.00000 0.00171 0.00129 1.14868 D38 2.77395 0.00190 0.00000 0.02498 0.02434 2.79828 D39 -0.48053 0.00176 0.00000 0.03759 0.03825 -0.44228 D40 -0.07320 0.00173 0.00000 0.00398 0.00447 -0.06872 D41 2.95551 0.00159 0.00000 0.01659 0.01839 2.97390 D42 -1.01832 0.00030 0.00000 0.09977 0.09767 -0.92065 D43 2.06865 -0.00189 0.00000 0.07251 0.07024 2.13889 D44 0.34938 0.00004 0.00000 0.04948 0.04881 0.39819 D45 -2.84683 -0.00215 0.00000 0.02222 0.02138 -2.82546 D46 -2.87968 0.00003 0.00000 0.05751 0.05764 -2.82205 D47 0.20729 -0.00216 0.00000 0.03025 0.03020 0.23749 D48 0.17389 -0.00168 0.00000 0.01632 0.01411 0.18800 D49 -2.91501 0.00036 0.00000 0.04223 0.04000 -2.87501 D50 -3.07545 -0.00187 0.00000 0.02861 0.02763 -3.04782 D51 0.11883 0.00018 0.00000 0.05452 0.05352 0.17236 Item Value Threshold Converged? Maximum Force 0.010565 0.000450 NO RMS Force 0.002288 0.000300 NO Maximum Displacement 0.555601 0.001800 NO RMS Displacement 0.174533 0.001200 NO Predicted change in Energy=-5.840650D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.483331 0.495279 -0.509671 2 8 0 -0.272603 0.149831 -1.182323 3 8 0 -2.574451 -0.365859 -0.182628 4 6 0 1.201668 0.932900 0.347967 5 6 0 1.730105 -0.429200 0.124583 6 6 0 0.043977 1.027807 1.263389 7 1 0 -0.223047 2.059530 1.506267 8 6 0 0.729721 -1.497659 0.325077 9 1 0 0.765664 -2.367296 -0.329791 10 6 0 -0.406013 -0.061635 1.944804 11 1 0 -1.027204 0.006901 2.835962 12 6 0 -0.137586 -1.390852 1.375845 13 1 0 -0.695850 -2.240028 1.762066 14 6 0 1.712407 2.021839 -0.246915 15 1 0 2.534308 1.981712 -0.947205 16 1 0 1.345209 3.022620 -0.085286 17 6 0 3.023436 -0.721405 -0.060120 18 1 0 3.393567 -1.725221 -0.200608 19 1 0 3.801616 0.026272 -0.098574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.427465 0.000000 3 O 1.427957 2.561998 0.000000 4 C 2.852415 2.264610 4.028323 0.000000 5 C 3.403397 2.460512 4.315970 1.477993 0.000000 6 C 2.400000 2.617742 3.299915 1.478936 2.502554 7 H 2.845910 3.298169 3.776769 2.154243 3.452192 8 C 3.092928 2.447679 3.529347 2.476060 1.477352 9 H 3.644814 2.853197 3.896636 3.397167 2.211971 10 C 2.737739 3.137107 3.052973 2.474596 2.830426 11 H 3.411719 4.091023 3.412449 3.466333 3.891595 12 C 2.987255 2.989341 3.068837 2.872274 2.445138 13 H 3.641815 3.815755 3.289906 3.958247 3.441759 14 C 3.551362 2.884384 4.907382 1.341838 2.479097 15 H 4.306082 3.360033 5.674072 2.133872 2.758255 16 H 3.816830 3.474726 5.182182 2.138981 3.479547 17 C 4.689708 3.589187 5.610505 2.494414 1.338733 18 H 5.367520 4.233248 6.120901 3.488691 2.133665 19 H 5.321619 4.217705 6.388667 2.789463 2.132701 6 7 8 9 10 6 C 0.000000 7 H 1.093043 0.000000 8 C 2.780046 3.867372 0.000000 9 H 3.819133 4.893408 1.089225 0.000000 10 C 1.361508 2.173737 2.444499 3.444224 0.000000 11 H 2.159321 2.574499 3.413947 4.344327 1.088457 12 C 2.428070 3.453904 1.366654 2.162983 1.470573 13 H 3.387443 4.333032 2.155993 2.555012 2.205174 14 C 2.460239 2.611714 3.698610 4.490846 3.692181 15 H 3.463872 3.691691 4.120832 4.735311 4.602659 16 H 2.737043 2.433107 4.580408 5.426494 4.086646 17 C 3.699810 4.552672 2.451953 2.806994 4.026927 18 H 4.576265 5.506147 2.724739 2.708288 4.669810 19 H 4.120420 4.786184 3.455196 3.872936 4.678383 11 12 13 14 15 11 H 0.000000 12 C 2.208410 0.000000 13 H 2.512317 1.087163 0.000000 14 C 4.590161 4.207409 5.291429 0.000000 15 H 5.558471 4.889762 5.966336 1.080526 0.000000 16 H 4.822509 4.879787 5.939199 1.078202 1.800097 17 C 5.032435 3.535847 4.411311 3.046158 2.886695 18 H 5.635976 3.881501 4.565134 4.107177 3.877768 19 H 5.650609 4.438408 5.368920 2.892937 2.479917 16 17 18 19 16 H 0.000000 17 C 4.103023 0.000000 18 H 5.172143 1.079065 0.000000 19 H 3.874559 1.079844 1.801290 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 16 0 -1.616726 0.676265 -0.403082 2 8 0 -0.429061 0.638365 -1.194076 3 8 0 -2.711448 -0.240184 -0.430733 4 6 0 1.095758 0.711430 0.478661 5 6 0 1.598252 -0.436171 -0.305541 6 6 0 -0.036247 0.420459 1.384836 7 1 0 -0.281766 1.258777 2.041865 8 6 0 0.587909 -1.488880 -0.537014 9 1 0 0.594113 -2.008063 -1.494522 10 6 0 -0.484253 -0.852457 1.565605 11 1 0 -1.081012 -1.158683 2.422835 12 6 0 -0.250151 -1.825968 0.488545 13 1 0 -0.810542 -2.757447 0.503841 14 6 0 1.606727 1.947797 0.374563 15 1 0 2.409481 2.200090 -0.303280 16 1 0 1.258516 2.791963 0.947844 17 6 0 2.881940 -0.628505 -0.633197 18 1 0 3.233587 -1.484220 -1.188603 19 1 0 3.669700 0.065656 -0.380932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6702576 0.9428874 0.8294902 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.7158583079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992305 -0.113616 -0.005246 -0.048929 Ang= -14.22 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) = 0.225886078587E-01 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 1.0007 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 16 -0.014995830 -0.003474980 -0.009567916 2 8 -0.011343785 -0.004653290 -0.022084161 3 8 -0.000124671 0.004656817 0.000134864 4 6 0.005177207 0.009559679 -0.002994260 5 6 0.004037739 -0.006077050 0.004600472 6 6 0.011419890 0.005813369 0.024251365 7 1 -0.003529921 -0.002361509 0.004613497 8 6 -0.005384193 -0.006364803 0.018138171 9 1 0.002752796 -0.000504142 0.003185776 10 6 0.004622815 -0.007053960 -0.006561219 11 1 -0.002486357 -0.000293036 -0.003034920 12 6 0.009338410 0.005874466 -0.006300663 13 1 -0.002170869 0.002088702 -0.002425028 14 6 0.003194093 0.002019825 0.001975459 15 1 0.000170795 -0.000325417 0.000613467 16 1 -0.000098169 -0.000221379 -0.000379697 17 6 -0.000282530 0.001323394 -0.004085526 18 1 -0.000097094 -0.000228202 0.000331065 19 1 -0.000200325 0.000221514 -0.000410746 ------------------------------------------------------------------- Cartesian Forces: Max 0.024251365 RMS 0.006935575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024178814 RMS 0.004437298 Search for a saddle point. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00734 0.00339 0.00922 0.01119 0.01372 Eigenvalues --- 0.01733 0.01798 0.01915 0.02003 0.02138 Eigenvalues --- 0.02354 0.02528 0.02948 0.03416 0.03861 Eigenvalues --- 0.04350 0.04554 0.04736 0.05701 0.06542 Eigenvalues --- 0.07919 0.08471 0.08630 0.09654 0.10007 Eigenvalues --- 0.10566 0.10857 0.11477 0.12934 0.13902 Eigenvalues --- 0.15960 0.23398 0.24082 0.25046 0.25497 Eigenvalues --- 0.26837 0.26918 0.27301 0.27806 0.27958 Eigenvalues --- 0.28547 0.31835 0.34851 0.36222 0.41075 Eigenvalues --- 0.48001 0.63123 0.77022 0.790881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D15 D13 D31 D14 D30 1 0.35988 0.33359 -0.29469 0.27105 -0.26500 D29 D12 D28 D21 A17 1 -0.25355 0.24476 -0.20939 -0.18436 0.18369 RFO step: Lambda0=8.093701421D-04 Lambda=-1.74662155D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11373930 RMS(Int)= 0.00764334 Iteration 2 RMS(Cart)= 0.00779544 RMS(Int)= 0.00195462 Iteration 3 RMS(Cart)= 0.00006432 RMS(Int)= 0.00195421 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00195421 Iteration 1 RMS(Cart)= 0.00005920 RMS(Int)= 0.00001051 Iteration 2 RMS(Cart)= 0.00000344 RMS(Int)= 0.00001087 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00001098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69752 0.00489 0.00000 -0.02591 -0.02434 2.67317 R2 2.69845 -0.00268 0.00000 -0.00463 -0.00463 2.69382 R3 4.53534 0.02418 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.01598 0.00000 0.00000 0.00000 4.62544 R5 2.79300 0.00757 0.00000 0.02291 0.02100 2.81400 R6 2.79478 0.00802 0.00000 0.01843 0.01679 2.81157 R7 2.53571 0.00146 0.00000 -0.00076 -0.00076 2.53494 R8 2.79179 0.00521 0.00000 0.00769 0.00745 2.79924 R9 2.52984 -0.00027 0.00000 0.00084 0.00084 2.53068 R10 2.06555 -0.00034 0.00000 -0.00072 -0.00072 2.06483 R11 2.57288 -0.00500 0.00000 -0.05831 -0.05650 2.51637 R12 2.05834 -0.00142 0.00000 -0.00078 -0.00078 2.05756 R13 2.58260 -0.01349 0.00000 -0.04161 -0.04161 2.54099 R14 2.05688 -0.00108 0.00000 0.00343 0.00343 2.06031 R15 2.77898 -0.00852 0.00000 -0.00811 -0.00621 2.77277 R16 2.05444 -0.00138 0.00000 0.00179 0.00179 2.05624 R17 2.04190 -0.00026 0.00000 0.00044 0.00044 2.04234 R18 2.03751 -0.00023 0.00000 0.00011 0.00011 2.03762 R19 2.03914 0.00014 0.00000 0.00073 0.00073 2.03987 R20 2.04061 0.00002 0.00000 -0.00073 -0.00073 2.03988 A1 2.22696 -0.00109 0.00000 0.00194 0.00350 2.23045 A2 1.43242 0.00396 0.00000 0.13654 0.13193 1.56435 A3 2.03854 -0.00433 0.00000 -0.05599 -0.06015 1.97839 A4 1.79262 -0.00371 0.00000 0.03078 0.02273 1.81535 A5 2.01814 -0.00524 0.00000 0.00786 0.00588 2.02401 A6 2.14695 0.00166 0.00000 0.00307 0.00393 2.15088 A7 2.11798 0.00358 0.00000 -0.01057 -0.00971 2.10827 A8 1.98657 0.00034 0.00000 0.01770 0.01527 2.00184 A9 2.17416 -0.00179 0.00000 -0.01517 -0.01403 2.16013 A10 2.11186 0.00140 0.00000 0.00250 0.00328 2.11514 A11 1.59743 0.00511 0.00000 0.02083 0.01851 1.61594 A12 1.79070 0.00144 0.00000 0.00004 0.00167 1.79237 A13 1.55267 -0.00657 0.00000 -0.04719 -0.04764 1.50502 A14 1.97071 0.00188 0.00000 0.01541 0.01514 1.98585 A15 2.11432 -0.00103 0.00000 0.00394 0.00337 2.11770 A16 2.16921 -0.00071 0.00000 -0.01148 -0.01111 2.15810 A17 1.27335 0.00862 0.00000 0.05420 0.05571 1.32906 A18 1.75243 -0.00308 0.00000 -0.00491 -0.00306 1.74937 A19 1.73252 -0.00249 0.00000 -0.03410 -0.03961 1.69292 A20 2.06404 0.00194 0.00000 0.00409 0.00353 2.06756 A21 2.06866 -0.00124 0.00000 0.01469 0.01365 2.08232 A22 2.14790 -0.00087 0.00000 -0.01914 -0.01749 2.13041 A23 2.15077 -0.00128 0.00000 -0.00344 -0.00297 2.14780 A24 2.05929 0.00318 0.00000 0.02057 0.01979 2.07908 A25 2.06900 -0.00188 0.00000 -0.01884 -0.01872 2.05029 A26 2.07596 0.00492 0.00000 0.02403 0.02137 2.09733 A27 2.13884 -0.00206 0.00000 0.00197 0.00280 2.14164 A28 2.06557 -0.00287 0.00000 -0.02872 -0.02759 2.03798 A29 2.14923 -0.00060 0.00000 -0.00146 -0.00146 2.14777 A30 2.16177 0.00040 0.00000 0.00112 0.00112 2.16289 A31 1.97216 0.00021 0.00000 0.00037 0.00037 1.97253 A32 2.15602 -0.00011 0.00000 -0.00364 -0.00364 2.15238 A33 2.15314 -0.00019 0.00000 0.00347 0.00346 2.15661 A34 1.97391 0.00030 0.00000 0.00022 0.00022 1.97413 D1 -1.07417 -0.00371 0.00000 -0.16584 -0.16974 -1.24391 D2 0.98287 -0.00640 0.00000 -0.12852 -0.13623 0.84664 D3 0.21420 0.00165 0.00000 0.11577 0.11865 0.33285 D4 2.20203 0.00510 0.00000 0.13703 0.13942 2.34144 D5 -1.89987 0.00285 0.00000 0.11289 0.11656 -1.78331 D6 2.45342 0.00156 0.00000 0.17845 0.17741 2.63082 D7 -1.84195 0.00500 0.00000 0.19971 0.19818 -1.64377 D8 0.33935 0.00275 0.00000 0.17557 0.17532 0.51467 D9 -2.17225 0.00602 0.00000 0.19547 0.19315 -1.97910 D10 2.07649 0.00276 0.00000 0.18713 0.18523 2.26171 D11 -0.12787 0.00560 0.00000 0.22115 0.21758 0.08971 D12 0.45087 -0.00205 0.00000 -0.11508 -0.11588 0.33499 D13 -2.53557 -0.00183 0.00000 -0.15218 -0.15373 -2.68930 D14 -2.67401 -0.00226 0.00000 -0.13954 -0.13937 -2.81337 D15 0.62274 -0.00204 0.00000 -0.17663 -0.17721 0.44552 D16 -1.45946 0.00408 0.00000 0.06514 0.06766 -1.39181 D17 3.00214 -0.00001 0.00000 0.05377 0.05510 3.05725 D18 0.10624 -0.00053 0.00000 0.02267 0.02321 0.12945 D19 1.66572 0.00427 0.00000 0.08929 0.09066 1.75638 D20 -0.15586 0.00018 0.00000 0.07792 0.07811 -0.07775 D21 -3.05177 -0.00035 0.00000 0.04683 0.04621 -3.00555 D22 0.02145 -0.00039 0.00000 -0.00747 -0.00811 0.01335 D23 -3.12882 -0.00025 0.00000 -0.00116 -0.00179 -3.13062 D24 -3.10249 -0.00053 0.00000 -0.03347 -0.03284 -3.13533 D25 0.03042 -0.00039 0.00000 -0.02716 -0.02652 0.00389 D26 0.88298 0.00303 0.00000 0.11632 0.11168 0.99466 D27 2.50352 0.00339 0.00000 0.13778 0.13645 2.63997 D28 -0.71289 0.00097 0.00000 0.13165 0.13128 -0.58161 D29 -2.40761 0.00250 0.00000 0.15012 0.14670 -2.26091 D30 -0.78707 0.00286 0.00000 0.17158 0.17147 -0.61560 D31 2.27970 0.00044 0.00000 0.16545 0.16630 2.44601 D32 3.11757 -0.00046 0.00000 0.00386 0.00403 3.12161 D33 -0.04075 -0.00056 0.00000 0.00743 0.00760 -0.03315 D34 0.14166 -0.00011 0.00000 -0.03685 -0.03702 0.10463 D35 -3.01666 -0.00021 0.00000 -0.03328 -0.03346 -3.05012 D36 -1.89395 0.00303 0.00000 0.08016 0.07733 -1.81661 D37 1.14868 0.00321 0.00000 0.05860 0.05557 1.20424 D38 2.79828 0.00102 0.00000 0.08434 0.08465 2.88293 D39 -0.44228 0.00120 0.00000 0.06278 0.06288 -0.37940 D40 -0.06872 0.00008 0.00000 0.04536 0.04546 -0.02326 D41 2.97390 0.00025 0.00000 0.02381 0.02370 2.99760 D42 -0.92065 -0.00734 0.00000 -0.08401 -0.08291 -1.00356 D43 2.13889 -0.00759 0.00000 -0.12469 -0.12461 2.01429 D44 0.39819 0.00115 0.00000 -0.03959 -0.04016 0.35803 D45 -2.82546 0.00090 0.00000 -0.08027 -0.08186 -2.90732 D46 -2.82205 -0.00127 0.00000 -0.04487 -0.04450 -2.86654 D47 0.23749 -0.00152 0.00000 -0.08556 -0.08619 0.15130 D48 0.18800 -0.00146 0.00000 -0.05117 -0.05261 0.13539 D49 -2.87501 -0.00124 0.00000 -0.01353 -0.01460 -2.88961 D50 -3.04782 -0.00128 0.00000 -0.07093 -0.07240 -3.12023 D51 0.17236 -0.00106 0.00000 -0.03329 -0.03440 0.13796 Item Value Threshold Converged? Maximum Force 0.013598 0.000450 NO RMS Force 0.003394 0.000300 NO Maximum Displacement 0.500631 0.001800 NO RMS Displacement 0.113525 0.001200 NO Predicted change in Energy=-1.331351D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.462213 0.427664 -0.536795 2 8 0 -0.367232 -0.115091 -1.249171 3 8 0 -2.635912 -0.247772 -0.091502 4 6 0 1.221107 0.942188 0.374773 5 6 0 1.742980 -0.430493 0.128142 6 6 0 0.021096 1.035540 1.249340 7 1 0 -0.281492 2.061098 1.474249 8 6 0 0.775028 -1.518568 0.399049 9 1 0 0.864860 -2.445418 -0.165218 10 6 0 -0.454030 -0.031152 1.889339 11 1 0 -1.171387 0.036817 2.707549 12 6 0 -0.121641 -1.370232 1.390022 13 1 0 -0.710841 -2.198370 1.778635 14 6 0 1.782975 2.045961 -0.140431 15 1 0 2.650920 2.020267 -0.783902 16 1 0 1.420365 3.045498 0.038687 17 6 0 3.018858 -0.697763 -0.178603 18 1 0 3.393428 -1.697440 -0.338467 19 1 0 3.774721 0.062802 -0.302858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.414583 0.000000 3 O 1.425506 2.550433 0.000000 4 C 2.880260 2.505564 4.063251 0.000000 5 C 3.384056 2.539579 4.388202 1.489104 0.000000 6 C 2.400000 2.778004 3.241055 1.487820 2.524127 7 H 2.847193 3.487143 3.650444 2.172237 3.481166 8 C 3.109481 2.447679 3.672883 2.500979 1.481293 9 H 3.715903 2.850162 4.134064 3.448822 2.217448 10 C 2.667035 3.140832 2.954871 2.459144 2.843966 11 H 3.280718 4.040466 3.171830 3.462018 3.919853 12 C 2.956719 2.932751 3.126721 2.860242 2.439725 13 H 3.580758 3.691304 3.317852 3.945422 3.445396 14 C 3.647909 3.243893 4.978972 1.341434 2.491295 15 H 4.417613 3.726321 5.794308 2.132872 2.768105 16 H 3.936178 3.852714 5.226467 2.139292 3.492076 17 C 4.634100 3.598781 5.673314 2.495510 1.339176 18 H 5.304022 4.180403 6.206083 3.492181 2.132337 19 H 5.254839 4.252403 6.421631 2.784502 2.134731 6 7 8 9 10 6 C 0.000000 7 H 1.092663 0.000000 8 C 2.795510 3.884109 0.000000 9 H 3.850971 4.930584 1.088815 0.000000 10 C 1.331606 2.139995 2.438023 3.433563 0.000000 11 H 2.132097 2.531927 3.396605 4.308199 1.090269 12 C 2.414105 3.436083 1.344636 2.132600 1.467288 13 H 3.357686 4.291859 2.138503 2.514445 2.185186 14 C 2.461023 2.620963 3.743376 4.584324 3.665864 15 H 3.466948 3.701345 4.176326 4.849239 4.582057 16 H 2.731953 2.434379 4.623529 5.522709 4.050191 17 C 3.745656 4.608204 2.458083 2.773838 4.096548 18 H 4.622005 5.560359 2.726159 2.642563 4.747902 19 H 4.176750 4.858412 3.462884 3.844138 4.764126 11 12 13 14 15 11 H 0.000000 12 C 2.194909 0.000000 13 H 2.463948 1.088113 0.000000 14 C 4.569016 4.200026 5.283586 0.000000 15 H 5.543855 4.889634 5.972012 1.080760 0.000000 16 H 4.784576 4.868527 5.921791 1.078260 1.800559 17 C 5.140781 3.574287 4.471381 3.009466 2.808817 18 H 5.755293 3.930706 4.645221 4.079930 3.817208 19 H 5.790268 4.483421 5.437442 2.815378 2.307814 16 17 18 19 16 H 0.000000 17 C 4.076076 0.000000 18 H 5.150794 1.079450 0.000000 19 H 3.815249 1.079457 1.801417 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 16 0 -1.578110 0.626779 -0.518227 2 8 0 -0.506871 0.328670 -1.392655 3 8 0 -2.764741 -0.132362 -0.299868 4 6 0 1.128795 0.748208 0.458409 5 6 0 1.609700 -0.474757 -0.241962 6 6 0 -0.057939 0.570991 1.338105 7 1 0 -0.329486 1.469201 1.897922 8 6 0 0.615314 -1.569170 -0.329623 9 1 0 0.672980 -2.256433 -1.172156 10 6 0 -0.554841 -0.637306 1.595558 11 1 0 -1.260493 -0.830326 2.403943 12 6 0 -0.265345 -1.740112 0.672008 13 1 0 -0.872610 -2.637196 0.774278 14 6 0 1.714874 1.947900 0.329200 15 1 0 2.574243 2.119137 -0.303417 16 1 0 1.382083 2.838190 0.838392 17 6 0 2.874069 -0.652555 -0.645881 18 1 0 3.219035 -1.549665 -1.137212 19 1 0 3.649131 0.088965 -0.524829 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6733118 0.9126665 0.8272340 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.5221345297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998595 0.052405 0.001845 0.007683 Ang= 6.08 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) = 0.123697061345E-01 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 1.0004 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 16 -0.021237426 0.002595927 -0.007547511 2 8 0.004144876 -0.006508447 -0.018449092 3 8 -0.002557474 0.003216103 0.000872187 4 6 0.001057025 0.002723031 -0.001948941 5 6 -0.000778922 0.000262422 0.003009695 6 6 0.025893922 0.030847302 -0.001237335 7 1 -0.001954296 -0.000060296 0.002817322 8 6 0.011738860 -0.003331482 0.001684750 9 1 0.003537860 -0.000104002 0.000460015 10 6 -0.008046180 -0.031001135 0.013960079 11 1 -0.001707349 -0.000653584 -0.000399019 12 6 -0.008925771 0.003063876 0.009605790 13 1 -0.001021391 -0.000239706 -0.000965198 14 6 0.000892757 -0.001086219 0.000882426 15 1 -0.000043359 0.000054583 0.000025862 16 1 -0.000074959 -0.000036429 -0.000097893 17 6 -0.001055609 0.000315786 -0.002686149 18 1 0.000068532 -0.000228035 0.000074676 19 1 0.000068903 0.000170304 -0.000061666 ------------------------------------------------------------------- Cartesian Forces: Max 0.031001135 RMS 0.008556349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031621535 RMS 0.004568745 Search for a saddle point. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01182 0.00318 0.00922 0.01091 0.01512 Eigenvalues --- 0.01747 0.01803 0.01915 0.02019 0.02123 Eigenvalues --- 0.02388 0.02518 0.03028 0.03464 0.03968 Eigenvalues --- 0.04350 0.04552 0.04691 0.05780 0.06679 Eigenvalues --- 0.08000 0.08474 0.08631 0.09755 0.09914 Eigenvalues --- 0.10569 0.10862 0.11553 0.13184 0.13910 Eigenvalues --- 0.15945 0.23934 0.24470 0.25163 0.25808 Eigenvalues --- 0.26837 0.26918 0.27303 0.27846 0.27979 Eigenvalues --- 0.28899 0.32072 0.34980 0.36310 0.41412 Eigenvalues --- 0.48017 0.63660 0.77060 0.791171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D15 D13 D31 D30 D29 1 0.36259 0.34343 -0.30006 -0.28730 -0.28109 D14 D12 D28 D27 D26 1 0.26549 0.24633 -0.20573 -0.19297 -0.18676 RFO step: Lambda0=3.414898301D-03 Lambda=-1.38265500D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.990 Iteration 1 RMS(Cart)= 0.13326225 RMS(Int)= 0.00834606 Iteration 2 RMS(Cart)= 0.01091009 RMS(Int)= 0.00225507 Iteration 3 RMS(Cart)= 0.00010219 RMS(Int)= 0.00225313 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00225313 Iteration 1 RMS(Cart)= 0.00012292 RMS(Int)= 0.00005160 Iteration 2 RMS(Cart)= 0.00002405 RMS(Int)= 0.00005572 Iteration 3 RMS(Cart)= 0.00000505 RMS(Int)= 0.00005754 Iteration 4 RMS(Cart)= 0.00000107 RMS(Int)= 0.00005796 Iteration 5 RMS(Cart)= 0.00000023 RMS(Int)= 0.00005805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67317 0.01576 0.00000 0.07757 0.08014 2.75332 R2 2.69382 0.00085 0.00000 0.00095 0.00095 2.69477 R3 4.53534 0.02022 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.01247 0.00000 0.00000 0.00000 4.62544 R5 2.81400 0.00112 0.00000 0.01360 0.01145 2.82545 R6 2.81157 0.00146 0.00000 -0.01673 -0.01904 2.79253 R7 2.53494 -0.00087 0.00000 0.00140 0.00140 2.53634 R8 2.79924 0.00089 0.00000 0.00154 0.00139 2.80063 R9 2.53068 -0.00031 0.00000 0.00084 0.00084 2.53152 R10 2.06483 0.00106 0.00000 -0.00592 -0.00592 2.05892 R11 2.51637 0.03162 0.00000 0.11848 0.11973 2.63610 R12 2.05756 0.00014 0.00000 -0.00050 -0.00050 2.05706 R13 2.54099 0.01148 0.00000 0.03235 0.03196 2.57296 R14 2.06031 0.00078 0.00000 -0.00385 -0.00385 2.05646 R15 2.77277 -0.00546 0.00000 -0.04383 -0.04300 2.72977 R16 2.05624 0.00039 0.00000 0.00044 0.00044 2.05668 R17 2.04234 -0.00005 0.00000 -0.00105 -0.00105 2.04129 R18 2.03762 -0.00002 0.00000 0.00012 0.00012 2.03774 R19 2.03987 0.00022 0.00000 0.00112 0.00112 2.04098 R20 2.03988 0.00018 0.00000 0.00204 0.00204 2.04192 A1 2.23045 0.00219 0.00000 -0.01418 -0.01253 2.21792 A2 1.56435 -0.00254 0.00000 0.07876 0.07525 1.63960 A3 1.97839 -0.00044 0.00000 -0.07069 -0.07210 1.90630 A4 1.81535 0.00051 0.00000 0.03133 0.02083 1.83619 A5 2.02401 -0.00016 0.00000 -0.02051 -0.02234 2.00168 A6 2.15088 -0.00083 0.00000 -0.00334 -0.00257 2.14831 A7 2.10827 0.00099 0.00000 0.02400 0.02475 2.13301 A8 2.00184 0.00310 0.00000 -0.00425 -0.00753 1.99430 A9 2.16013 -0.00176 0.00000 0.00022 0.00204 2.16217 A10 2.11514 -0.00131 0.00000 -0.00029 0.00054 2.11568 A11 1.61594 0.00131 0.00000 0.05123 0.04643 1.66237 A12 1.79237 -0.00046 0.00000 0.01080 0.01103 1.80340 A13 1.50502 -0.00109 0.00000 -0.03877 -0.03796 1.46706 A14 1.98585 0.00124 0.00000 0.04978 0.04907 2.03492 A15 2.11770 -0.00151 0.00000 0.00154 0.00159 2.11929 A16 2.15810 0.00029 0.00000 -0.05605 -0.05555 2.10255 A17 1.32906 0.00005 0.00000 0.16599 0.16695 1.49601 A18 1.74937 -0.00201 0.00000 -0.06966 -0.06710 1.68227 A19 1.69292 0.00304 0.00000 -0.04883 -0.05507 1.63785 A20 2.06756 -0.00140 0.00000 0.00834 0.00865 2.07621 A21 2.08232 0.00225 0.00000 -0.00845 -0.00827 2.07404 A22 2.13041 -0.00092 0.00000 -0.00298 -0.00416 2.12625 A23 2.14780 0.00196 0.00000 -0.01957 -0.01903 2.12877 A24 2.07908 -0.00257 0.00000 -0.00886 -0.00977 2.06931 A25 2.05029 0.00066 0.00000 0.02639 0.02650 2.07679 A26 2.09733 -0.00043 0.00000 -0.00663 -0.00864 2.08869 A27 2.14164 -0.00018 0.00000 -0.01477 -0.01388 2.12776 A28 2.03798 0.00071 0.00000 0.02084 0.02178 2.05976 A29 2.14777 0.00008 0.00000 0.00248 0.00248 2.15024 A30 2.16289 -0.00005 0.00000 -0.00304 -0.00304 2.15985 A31 1.97253 -0.00003 0.00000 0.00056 0.00056 1.97309 A32 2.15238 -0.00001 0.00000 0.00331 0.00331 2.15569 A33 2.15661 -0.00006 0.00000 -0.00378 -0.00378 2.15283 A34 1.97413 0.00007 0.00000 0.00050 0.00050 1.97462 D1 -1.24391 -0.00042 0.00000 -0.10848 -0.11018 -1.35409 D2 0.84664 -0.00231 0.00000 -0.13921 -0.14547 0.70116 D3 0.33285 0.00075 0.00000 0.11509 0.11730 0.45015 D4 2.34144 0.00232 0.00000 0.18221 0.18441 2.52585 D5 -1.78331 0.00234 0.00000 0.11659 0.11948 -1.66383 D6 2.63082 0.00165 0.00000 0.11727 0.11633 2.74715 D7 -1.64377 0.00322 0.00000 0.18439 0.18343 -1.46034 D8 0.51467 0.00324 0.00000 0.11877 0.11850 0.63317 D9 -1.97910 0.00290 0.00000 0.24218 0.23893 -1.74017 D10 2.26171 0.00397 0.00000 0.20794 0.20965 2.47136 D11 0.08971 0.00457 0.00000 0.24486 0.24121 0.33092 D12 0.33499 -0.00056 0.00000 0.13402 0.13216 0.46715 D13 -2.68930 -0.00083 0.00000 0.17554 0.17263 -2.51667 D14 -2.81337 -0.00085 0.00000 0.15976 0.15929 -2.65409 D15 0.44552 -0.00113 0.00000 0.20127 0.19975 0.64528 D16 -1.39181 -0.00011 0.00000 -0.07543 -0.07211 -1.46391 D17 3.05725 -0.00042 0.00000 -0.11962 -0.11853 2.93871 D18 0.12945 -0.00061 0.00000 -0.08968 -0.08835 0.04110 D19 1.75638 0.00019 0.00000 -0.10039 -0.09886 1.65752 D20 -0.07775 -0.00012 0.00000 -0.14458 -0.14529 -0.22304 D21 -3.00555 -0.00032 0.00000 -0.11464 -0.11511 -3.12066 D22 0.01335 0.00016 0.00000 -0.00508 -0.00618 0.00717 D23 -3.13062 0.00005 0.00000 -0.00404 -0.00514 -3.13575 D24 -3.13533 -0.00016 0.00000 0.02168 0.02277 -3.11256 D25 0.00389 -0.00026 0.00000 0.02272 0.02381 0.02770 D26 0.99466 0.00266 0.00000 -0.08109 -0.08891 0.90576 D27 2.63997 0.00065 0.00000 -0.07617 -0.07727 2.56269 D28 -0.58161 -0.00038 0.00000 -0.11886 -0.11889 -0.70050 D29 -2.26091 0.00288 0.00000 -0.12138 -0.12805 -2.38896 D30 -0.61560 0.00088 0.00000 -0.11646 -0.11642 -0.73202 D31 2.44601 -0.00016 0.00000 -0.15915 -0.15803 2.28797 D32 3.12161 0.00020 0.00000 -0.01895 -0.01861 3.10300 D33 -0.03315 0.00024 0.00000 -0.01630 -0.01596 -0.04911 D34 0.10463 -0.00037 0.00000 0.02540 0.02506 0.12969 D35 -3.05012 -0.00033 0.00000 0.02805 0.02771 -3.02241 D36 -1.81661 0.00159 0.00000 0.06331 0.05939 -1.75722 D37 1.20424 0.00213 0.00000 0.04469 0.04038 1.24463 D38 2.88293 0.00063 0.00000 0.02692 0.02808 2.91101 D39 -0.37940 0.00117 0.00000 0.00830 0.00908 -0.37032 D40 -0.02326 0.00033 0.00000 0.04578 0.04599 0.02273 D41 2.99760 0.00087 0.00000 0.02716 0.02698 3.02458 D42 -1.00356 -0.00310 0.00000 -0.13236 -0.12960 -1.13315 D43 2.01429 -0.00213 0.00000 -0.13645 -0.13515 1.87914 D44 0.35803 -0.00136 0.00000 0.03119 0.03109 0.38911 D45 -2.90732 -0.00039 0.00000 0.02711 0.02553 -2.88178 D46 -2.86654 -0.00245 0.00000 -0.01257 -0.01118 -2.87772 D47 0.15130 -0.00148 0.00000 -0.01665 -0.01673 0.13457 D48 0.13539 -0.00031 0.00000 0.01926 0.01804 0.15343 D49 -2.88961 -0.00117 0.00000 0.02544 0.02575 -2.86386 D50 -3.12023 0.00030 0.00000 -0.00134 -0.00344 -3.12367 D51 0.13796 -0.00056 0.00000 0.00484 0.00427 0.14223 Item Value Threshold Converged? Maximum Force 0.031216 0.000450 NO RMS Force 0.003945 0.000300 NO Maximum Displacement 0.517670 0.001800 NO RMS Displacement 0.134566 0.001200 NO Predicted change in Energy=-8.258619D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.537839 0.497586 -0.463983 2 8 0 -0.580105 -0.230928 -1.285469 3 8 0 -2.713615 -0.023446 0.152118 4 6 0 1.244397 0.959243 0.335039 5 6 0 1.788677 -0.417935 0.128523 6 6 0 0.073027 1.031730 1.233015 7 1 0 -0.228718 2.025684 1.561775 8 6 0 0.789548 -1.499395 0.297619 9 1 0 0.877197 -2.397766 -0.310815 10 6 0 -0.430620 -0.105446 1.864754 11 1 0 -1.147282 -0.041294 2.681167 12 6 0 -0.120742 -1.400698 1.305314 13 1 0 -0.715305 -2.252878 1.629016 14 6 0 1.756423 2.046687 -0.262223 15 1 0 2.595430 2.008570 -0.941524 16 1 0 1.375800 3.045093 -0.116990 17 6 0 3.092432 -0.692648 -0.010543 18 1 0 3.482051 -1.693438 -0.125034 19 1 0 3.860835 0.066813 -0.028919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456992 0.000000 3 O 1.426010 2.581001 0.000000 4 C 2.931279 2.715025 4.082278 0.000000 5 C 3.500707 2.765045 4.519603 1.495161 0.000000 6 C 2.400000 2.891997 3.169717 1.477742 2.502975 7 H 2.855271 3.650010 3.515790 2.193684 3.477840 8 C 3.159858 2.447678 3.804175 2.500637 1.482028 9 H 3.773449 2.787269 4.329622 3.438236 2.223408 10 C 2.648131 3.156264 2.855155 2.505848 2.835036 11 H 3.214794 4.011466 2.974863 3.496502 3.908671 12 C 2.956697 2.879503 3.154310 2.893849 2.448785 13 H 3.552782 3.549759 3.338388 3.979011 3.447959 14 C 3.645899 3.419638 4.943517 1.342172 2.495612 15 H 4.426627 3.900984 5.788877 2.134477 2.771963 16 H 3.885805 3.990391 5.119732 2.138309 3.496184 17 C 4.802257 3.914863 5.846748 2.502679 1.339620 18 H 5.487692 4.470644 6.422769 3.500782 2.135115 19 H 5.433279 4.624880 6.577561 2.788305 2.133918 6 7 8 9 10 6 C 0.000000 7 H 1.089531 0.000000 8 C 2.791946 3.880869 0.000000 9 H 3.845977 4.929153 1.088551 0.000000 10 C 1.394964 2.162007 2.426483 3.420266 0.000000 11 H 2.176622 2.523727 3.399805 4.313170 1.088232 12 C 2.441205 3.437663 1.361551 2.145204 1.444534 13 H 3.401020 4.306667 2.145912 2.513961 2.179010 14 C 2.469756 2.695959 3.717925 4.530845 3.733479 15 H 3.470642 3.773939 4.135518 4.771364 4.636943 16 H 2.751973 2.536123 4.600865 5.469084 4.137192 17 C 3.692793 4.570728 2.459487 2.811558 4.034036 18 H 4.570808 5.517880 2.732373 2.704785 4.667973 19 H 4.107436 4.805406 3.463010 3.880169 4.693853 11 12 13 14 15 11 H 0.000000 12 C 2.189688 0.000000 13 H 2.486912 1.088346 0.000000 14 C 4.631923 4.226747 5.307775 0.000000 15 H 5.597654 4.903977 5.977339 1.080202 0.000000 16 H 4.870463 4.901800 5.957327 1.078324 1.800482 17 C 5.064064 3.543629 4.429597 3.058139 2.900055 18 H 5.659953 3.887379 4.583390 4.121304 3.893279 19 H 5.695392 4.448227 5.391731 2.898772 2.490887 16 17 18 19 16 H 0.000000 17 C 4.114470 0.000000 18 H 5.185560 1.080042 0.000000 19 H 3.879859 1.080538 1.803108 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 16 0 -1.645787 0.590601 -0.473177 2 8 0 -0.683892 0.196881 -1.494240 3 8 0 -2.806234 -0.129043 -0.062107 4 6 0 1.135915 0.813383 0.423985 5 6 0 1.701719 -0.404997 -0.232462 6 6 0 -0.027529 0.559122 1.298898 7 1 0 -0.343037 1.380269 1.941744 8 6 0 0.723072 -1.500186 -0.430498 9 1 0 0.820096 -2.142093 -1.304275 10 6 0 -0.505227 -0.733301 1.516548 11 1 0 -1.214722 -0.959314 2.310138 12 6 0 -0.178703 -1.761264 0.555636 13 1 0 -0.755268 -2.684060 0.578409 14 6 0 1.623189 2.047593 0.222200 15 1 0 2.455922 2.254774 -0.433900 16 1 0 1.226915 2.932646 0.693825 17 6 0 3.008556 -0.592019 -0.460017 18 1 0 3.414172 -1.489403 -0.903492 19 1 0 3.763562 0.144888 -0.226576 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7032405 0.8843396 0.7917047 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 345.2730719695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999793 -0.000526 -0.007764 -0.018825 Ang= -2.33 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) = 0.104981096693E-01 A.U. after 16 cycles NFock= 15 Conv=0.69D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.008506532 -0.009884651 -0.024301303 2 8 -0.018245015 0.009295839 0.008375512 3 8 -0.003332645 0.001822818 0.000253183 4 6 -0.001025439 -0.002638615 -0.003839602 5 6 -0.003343769 0.002600963 0.003458411 6 6 -0.002638078 -0.022194463 0.028387447 7 1 -0.000234724 -0.000224787 -0.000232288 8 6 0.003155022 -0.002770347 0.011124865 9 1 0.002825465 0.000749109 0.000058596 10 6 0.015096851 0.026580109 -0.015259249 11 1 -0.000151500 0.000545416 -0.000610814 12 6 0.003523356 -0.002786632 -0.005742278 13 1 -0.000825068 0.000067941 -0.000632069 14 6 -0.000154776 -0.002624335 0.002604648 15 1 0.000211739 -0.000363359 0.000110351 16 1 -0.000187942 0.000073463 0.000066353 17 6 -0.002678419 0.001704530 -0.003663048 18 1 -0.000247224 -0.000046981 0.000068721 19 1 -0.000254365 0.000093982 -0.000227437 ------------------------------------------------------------------- Cartesian Forces: Max 0.028387447 RMS 0.008411075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029847111 RMS 0.004239660 Search for a saddle point. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01849 0.00028 0.00930 0.01106 0.01509 Eigenvalues --- 0.01757 0.01805 0.01917 0.02030 0.02168 Eigenvalues --- 0.02403 0.02676 0.03177 0.03654 0.03995 Eigenvalues --- 0.04351 0.04567 0.04988 0.05920 0.06892 Eigenvalues --- 0.07988 0.08475 0.08632 0.09799 0.09890 Eigenvalues --- 0.10567 0.10864 0.11687 0.12952 0.13933 Eigenvalues --- 0.15965 0.24034 0.25159 0.25246 0.26348 Eigenvalues --- 0.26837 0.26918 0.27317 0.27863 0.27992 Eigenvalues --- 0.29253 0.32128 0.35816 0.36292 0.41639 Eigenvalues --- 0.48036 0.63977 0.77074 0.791531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D15 D13 D14 D30 D29 1 0.35184 0.33769 0.26893 -0.26617 -0.26537 D31 D12 D21 D18 D27 1 -0.25691 0.25478 -0.22124 -0.20721 -0.18460 RFO step: Lambda0=4.631309290D-04 Lambda=-1.17775515D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11875020 RMS(Int)= 0.00984921 Iteration 2 RMS(Cart)= 0.01188666 RMS(Int)= 0.00225220 Iteration 3 RMS(Cart)= 0.00012353 RMS(Int)= 0.00224930 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00224930 Iteration 1 RMS(Cart)= 0.00002089 RMS(Int)= 0.00000898 Iteration 2 RMS(Cart)= 0.00000434 RMS(Int)= 0.00000971 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00001004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75332 -0.01877 0.00000 -0.06396 -0.06282 2.69049 R2 2.69477 0.00219 0.00000 0.00344 0.00344 2.69821 R3 4.53534 0.01371 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.00686 0.00000 0.00000 0.00000 4.62544 R5 2.82545 -0.00751 0.00000 -0.02346 -0.02206 2.80339 R6 2.79253 -0.00212 0.00000 -0.00861 -0.00885 2.78368 R7 2.53634 -0.00365 0.00000 -0.00361 -0.00361 2.53273 R8 2.80063 -0.00495 0.00000 -0.00847 -0.00691 2.79372 R9 2.53152 -0.00306 0.00000 0.00001 0.00001 2.53153 R10 2.05892 -0.00021 0.00000 0.00566 0.00566 2.06458 R11 2.63610 -0.02985 0.00000 -0.06587 -0.06652 2.56958 R12 2.05706 -0.00042 0.00000 0.00071 0.00071 2.05778 R13 2.57296 -0.00745 0.00000 -0.01829 -0.01966 2.55330 R14 2.05646 -0.00033 0.00000 0.00777 0.00777 2.06423 R15 2.72977 0.00420 0.00000 0.01639 0.01434 2.74412 R16 2.05668 0.00021 0.00000 -0.00008 -0.00008 2.05660 R17 2.04129 0.00011 0.00000 0.00140 0.00140 2.04269 R18 2.03774 0.00014 0.00000 0.00149 0.00149 2.03922 R19 2.04098 -0.00005 0.00000 0.00087 0.00087 2.04185 R20 2.04192 -0.00011 0.00000 -0.00024 -0.00024 2.04168 A1 2.21792 0.00054 0.00000 0.02550 0.03137 2.24929 A2 1.63960 -0.00069 0.00000 0.04553 0.03514 1.67474 A3 1.90630 -0.00082 0.00000 -0.04500 -0.04489 1.86141 A4 1.83619 0.00402 0.00000 0.08446 0.07892 1.91511 A5 2.00168 0.00094 0.00000 0.00670 0.00401 2.00569 A6 2.14831 -0.00110 0.00000 -0.00066 0.00065 2.14895 A7 2.13301 0.00018 0.00000 -0.00583 -0.00451 2.12850 A8 1.99430 -0.00016 0.00000 0.02379 0.02088 2.01519 A9 2.16217 -0.00130 0.00000 -0.01758 -0.01670 2.14548 A10 2.11568 0.00150 0.00000 0.00133 0.00211 2.11779 A11 1.66237 -0.00413 0.00000 -0.12249 -0.12655 1.53583 A12 1.80340 -0.00015 0.00000 -0.00682 -0.00555 1.79785 A13 1.46706 0.00370 0.00000 0.09578 0.09517 1.56223 A14 2.03492 -0.00057 0.00000 -0.00530 -0.00559 2.02933 A15 2.11929 0.00014 0.00000 0.00217 0.00364 2.12293 A16 2.10255 0.00059 0.00000 0.01138 0.00971 2.11226 A17 1.49601 -0.00005 0.00000 -0.07523 -0.07763 1.41838 A18 1.68227 0.00033 0.00000 0.03203 0.03344 1.71571 A19 1.63785 -0.00186 0.00000 0.00507 0.00442 1.64227 A20 2.07621 -0.00112 0.00000 -0.04571 -0.04416 2.03205 A21 2.07404 -0.00179 0.00000 0.02261 0.02181 2.09586 A22 2.12625 0.00308 0.00000 0.02731 0.02594 2.15220 A23 2.12877 -0.00268 0.00000 -0.00907 -0.00831 2.12046 A24 2.06931 0.00426 0.00000 0.03204 0.03061 2.09992 A25 2.07679 -0.00158 0.00000 -0.02300 -0.02253 2.05426 A26 2.08869 -0.00203 0.00000 -0.01383 -0.01509 2.07360 A27 2.12776 0.00096 0.00000 0.00692 0.00754 2.13529 A28 2.05976 0.00100 0.00000 0.00791 0.00833 2.06808 A29 2.15024 -0.00042 0.00000 -0.00006 -0.00006 2.15018 A30 2.15985 0.00006 0.00000 0.00011 0.00011 2.15996 A31 1.97309 0.00036 0.00000 -0.00004 -0.00004 1.97305 A32 2.15569 -0.00019 0.00000 -0.00312 -0.00312 2.15257 A33 2.15283 -0.00013 0.00000 0.00240 0.00240 2.15523 A34 1.97462 0.00032 0.00000 0.00073 0.00073 1.97536 D1 -1.35409 -0.00313 0.00000 -0.14659 -0.14837 -1.50247 D2 0.70116 -0.00460 0.00000 -0.15425 -0.16141 0.53975 D3 0.45015 0.00284 0.00000 0.20121 0.19584 0.64599 D4 2.52585 0.00087 0.00000 0.15464 0.15378 2.67963 D5 -1.66383 0.00226 0.00000 0.18667 0.18614 -1.47769 D6 2.74715 0.00276 0.00000 0.23604 0.23091 2.97806 D7 -1.46034 0.00079 0.00000 0.18947 0.18885 -1.27149 D8 0.63317 0.00218 0.00000 0.22149 0.22121 0.85438 D9 -1.74017 0.00002 0.00000 0.12394 0.12711 -1.61306 D10 2.47136 0.00116 0.00000 0.17724 0.18053 2.65190 D11 0.33092 -0.00169 0.00000 0.14370 0.14747 0.47838 D12 0.46715 -0.00074 0.00000 -0.04683 -0.04731 0.41983 D13 -2.51667 -0.00117 0.00000 -0.10088 -0.10181 -2.61848 D14 -2.65409 -0.00135 0.00000 -0.05828 -0.05780 -2.71188 D15 0.64528 -0.00178 0.00000 -0.11233 -0.11229 0.53298 D16 -1.46391 -0.00212 0.00000 -0.07804 -0.07395 -1.53786 D17 2.93871 0.00050 0.00000 -0.00087 -0.00029 2.93842 D18 0.04110 -0.00028 0.00000 -0.03984 -0.03978 0.00131 D19 1.65752 -0.00154 0.00000 -0.06663 -0.06354 1.59398 D20 -0.22304 0.00108 0.00000 0.01053 0.01012 -0.21292 D21 -3.12066 0.00030 0.00000 -0.02843 -0.02937 3.13316 D22 0.00717 0.00018 0.00000 0.00298 0.00241 0.00958 D23 -3.13575 0.00028 0.00000 0.00564 0.00508 -3.13068 D24 -3.11256 -0.00048 0.00000 -0.00947 -0.00890 -3.12146 D25 0.02770 -0.00038 0.00000 -0.00680 -0.00623 0.02147 D26 0.90576 0.00103 0.00000 0.07732 0.07312 0.97888 D27 2.56269 0.00141 0.00000 0.07389 0.07390 2.63659 D28 -0.70050 0.00308 0.00000 0.11401 0.11406 -0.58643 D29 -2.38896 0.00116 0.00000 0.12779 0.12476 -2.26420 D30 -0.73202 0.00154 0.00000 0.12437 0.12553 -0.60649 D31 2.28797 0.00322 0.00000 0.16449 0.16570 2.45367 D32 3.10300 0.00010 0.00000 0.02195 0.02180 3.12480 D33 -0.04911 -0.00008 0.00000 0.02305 0.02289 -0.02621 D34 0.12969 -0.00019 0.00000 -0.03744 -0.03729 0.09240 D35 -3.02241 -0.00036 0.00000 -0.03635 -0.03619 -3.05861 D36 -1.75722 -0.00147 0.00000 -0.01822 -0.02152 -1.77874 D37 1.24463 -0.00156 0.00000 -0.02019 -0.02509 1.21953 D38 2.91101 0.00115 0.00000 0.06766 0.06899 2.98000 D39 -0.37032 0.00107 0.00000 0.06569 0.06542 -0.30491 D40 0.02273 0.00050 0.00000 0.02956 0.02979 0.05252 D41 3.02458 0.00042 0.00000 0.02759 0.02622 3.05080 D42 -1.13315 0.00025 0.00000 -0.00927 -0.00488 -1.13803 D43 1.87914 -0.00028 0.00000 0.00051 0.00302 1.88216 D44 0.38911 -0.00090 0.00000 -0.09150 -0.09119 0.29793 D45 -2.88178 -0.00143 0.00000 -0.08172 -0.08329 -2.96507 D46 -2.87772 0.00051 0.00000 -0.05548 -0.05322 -2.93094 D47 0.13457 -0.00002 0.00000 -0.04570 -0.04532 0.08925 D48 0.15343 -0.00033 0.00000 0.00248 0.00218 0.15561 D49 -2.86386 0.00018 0.00000 -0.00693 -0.00545 -2.86930 D50 -3.12367 -0.00052 0.00000 0.00154 -0.00031 -3.12397 D51 0.14223 -0.00001 0.00000 -0.00788 -0.00793 0.13430 Item Value Threshold Converged? Maximum Force 0.030061 0.000450 NO RMS Force 0.003992 0.000300 NO Maximum Displacement 0.684085 0.001800 NO RMS Displacement 0.124013 0.001200 NO Predicted change in Energy=-8.860896D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.367194 0.576656 -0.593503 2 8 0 -0.487165 -0.330631 -1.248817 3 8 0 -2.675736 0.338556 -0.074151 4 6 0 1.206966 0.921909 0.374596 5 6 0 1.764109 -0.436890 0.164837 6 6 0 0.057689 0.986349 1.293787 7 1 0 -0.245949 1.984117 1.619178 8 6 0 0.827730 -1.553290 0.414697 9 1 0 0.996443 -2.464554 -0.157054 10 6 0 -0.437986 -0.127962 1.895103 11 1 0 -1.188561 -0.063572 2.686117 12 6 0 -0.112560 -1.445686 1.378999 13 1 0 -0.712326 -2.293441 1.704572 14 6 0 1.694715 2.014701 -0.228902 15 1 0 2.525042 1.988021 -0.920483 16 1 0 1.303743 3.008859 -0.076355 17 6 0 3.055792 -0.659544 -0.111889 18 1 0 3.471532 -1.647111 -0.251018 19 1 0 3.785306 0.129047 -0.226874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.423747 0.000000 3 O 1.427830 2.572449 0.000000 4 C 2.771771 2.659775 3.951840 0.000000 5 C 3.377486 2.660441 4.513386 1.483490 0.000000 6 C 2.400001 2.914813 3.124500 1.473058 2.492389 7 H 2.852033 3.693459 3.388081 2.188203 3.466514 8 C 3.220377 2.447678 4.011524 2.504404 1.478372 9 H 3.876368 2.818984 4.620519 3.434401 2.191883 10 C 2.748285 3.150829 3.017138 2.473870 2.817530 11 H 3.346297 4.005868 3.161087 3.471721 3.900574 12 C 3.091074 2.879079 3.444566 2.890585 2.452294 13 H 3.734630 3.553284 3.734467 3.973788 3.456921 14 C 3.402381 3.361757 4.683402 1.340263 2.483978 15 H 4.153115 3.815408 5.521331 2.133342 2.763536 16 H 3.649241 3.966638 4.792366 2.137308 3.484723 17 C 4.617678 3.735417 5.817907 2.481093 1.339626 18 H 5.336264 4.289524 6.462435 3.481310 2.133744 19 H 5.184885 4.416977 6.466241 2.763736 2.135172 6 7 8 9 10 6 C 0.000000 7 H 1.092528 0.000000 8 C 2.795626 3.888034 0.000000 9 H 3.859395 4.948658 1.088929 0.000000 10 C 1.359766 2.138665 2.413545 3.424704 0.000000 11 H 2.143375 2.493973 3.382904 4.315389 1.092342 12 C 2.439475 3.440789 1.351148 2.151148 1.452124 13 H 3.393920 4.303754 2.140882 2.532750 2.191087 14 C 2.460883 2.680022 3.727793 4.533925 3.694701 15 H 3.463259 3.758761 4.147825 4.769158 4.602655 16 H 2.742351 2.515249 4.613125 5.482628 4.093887 17 C 3.697771 4.570234 2.457709 2.738800 4.064121 18 H 4.579941 5.522963 2.727942 2.608278 4.711473 19 H 4.116127 4.806268 3.462532 3.809121 4.733396 11 12 13 14 15 11 H 0.000000 12 C 2.185538 0.000000 13 H 2.482448 1.088304 0.000000 14 C 4.596720 4.222069 5.300213 0.000000 15 H 5.568432 4.902540 5.975147 1.080943 0.000000 16 H 4.825211 4.895605 5.945639 1.079111 1.801730 17 C 5.118452 3.588763 4.490865 3.002967 2.818709 18 H 5.731564 3.942492 4.663341 4.070189 3.815523 19 H 5.767319 4.500219 5.461468 2.815362 2.350562 16 17 18 19 16 H 0.000000 17 C 4.065479 0.000000 18 H 5.138860 1.080503 0.000000 19 H 3.804488 1.080411 1.803823 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 16 0 -1.566567 0.585943 -0.507252 2 8 0 -0.626100 0.130051 -1.474072 3 8 0 -2.820290 0.011988 -0.136505 4 6 0 0.996880 0.790484 0.526970 5 6 0 1.682033 -0.292510 -0.220313 6 6 0 -0.112872 0.344997 1.387140 7 1 0 -0.503899 1.081996 2.092510 8 6 0 0.877460 -1.510433 -0.454639 9 1 0 1.115017 -2.083473 -1.349602 10 6 0 -0.464807 -0.965442 1.475777 11 1 0 -1.183784 -1.314096 2.220574 12 6 0 -0.027160 -1.911923 0.465182 13 1 0 -0.521772 -2.879851 0.411514 14 6 0 1.343070 2.081436 0.427475 15 1 0 2.141621 2.432526 -0.210873 16 1 0 0.858297 2.876039 0.973444 17 6 0 2.976901 -0.236952 -0.559176 18 1 0 3.486175 -1.028302 -1.090110 19 1 0 3.615494 0.605821 -0.337319 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6392499 0.9149212 0.8157185 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1731688435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998680 -0.040854 0.010295 -0.029365 Ang= -5.89 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) = 0.397353852929E-02 A.U. after 16 cycles NFock= 15 Conv=0.89D-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 16 -0.015235809 0.001353802 -0.006791440 2 8 -0.001076123 -0.004961680 -0.008127431 3 8 0.001789137 0.002798951 -0.001148203 4 6 0.002565327 0.002630775 -0.001559822 5 6 0.003110596 -0.000819415 0.001117074 6 6 0.004752909 0.003748216 0.014374784 7 1 -0.000354235 0.000136400 0.000169396 8 6 0.007570324 -0.003941817 0.001900316 9 1 0.000181432 -0.001119134 0.001212342 10 6 -0.003767632 -0.001636051 0.001088086 11 1 0.000487598 -0.000219050 0.000194674 12 6 -0.001457864 0.000460996 -0.000691316 13 1 -0.000055668 0.000755305 0.000348065 14 6 0.001702490 0.001718483 0.000398665 15 1 -0.000167644 0.000029572 0.000083480 16 1 0.000170661 -0.000109416 -0.000016015 17 6 -0.000254713 -0.000846116 -0.002738987 18 1 0.000077386 0.000129388 0.000155462 19 1 -0.000038172 -0.000109207 0.000030871 ------------------------------------------------------------------- Cartesian Forces: Max 0.015235809 RMS 0.003677298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014336561 RMS 0.002183628 Search for a saddle point. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02025 0.00352 0.00932 0.01099 0.01511 Eigenvalues --- 0.01761 0.01804 0.01917 0.02029 0.02254 Eigenvalues --- 0.02404 0.02745 0.03201 0.03642 0.04030 Eigenvalues --- 0.04352 0.04566 0.04999 0.05950 0.06919 Eigenvalues --- 0.07994 0.08475 0.08631 0.09801 0.09907 Eigenvalues --- 0.10566 0.10862 0.11576 0.13020 0.13919 Eigenvalues --- 0.15932 0.24042 0.25207 0.25454 0.26547 Eigenvalues --- 0.26837 0.26919 0.27310 0.27862 0.27992 Eigenvalues --- 0.29189 0.32095 0.35905 0.36388 0.41860 Eigenvalues --- 0.48067 0.64209 0.77111 0.791951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D15 D13 D30 D31 D29 1 0.35933 0.34545 -0.28510 -0.27780 -0.27280 D14 D12 D21 D27 D18 1 0.27052 0.25665 -0.21017 -0.19703 -0.19646 RFO step: Lambda0=4.687725312D-04 Lambda=-4.08502269D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07898796 RMS(Int)= 0.00629202 Iteration 2 RMS(Cart)= 0.00629750 RMS(Int)= 0.00193453 Iteration 3 RMS(Cart)= 0.00003575 RMS(Int)= 0.00193434 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00193434 Iteration 1 RMS(Cart)= 0.00003320 RMS(Int)= 0.00000758 Iteration 2 RMS(Cart)= 0.00000315 RMS(Int)= 0.00000805 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69049 0.00832 0.00000 0.02570 0.02694 2.71743 R2 2.69821 -0.00252 0.00000 -0.01029 -0.01029 2.68792 R3 4.53534 0.01434 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.00730 0.00000 0.00000 0.00000 4.62544 R5 2.80339 0.00408 0.00000 0.00273 0.00262 2.80601 R6 2.78368 0.00659 0.00000 0.02636 0.02585 2.80952 R7 2.53273 0.00175 0.00000 0.00016 0.00016 2.53289 R8 2.79372 0.00213 0.00000 -0.00096 -0.00078 2.79294 R9 2.53153 0.00046 0.00000 -0.00083 -0.00083 2.53070 R10 2.06458 0.00027 0.00000 0.00130 0.00130 2.06588 R11 2.56958 0.00213 0.00000 -0.03124 -0.03133 2.53825 R12 2.05778 0.00033 0.00000 -0.00061 -0.00061 2.05717 R13 2.55330 0.00349 0.00000 0.00901 0.00828 2.56158 R14 2.06423 -0.00021 0.00000 0.00081 0.00081 2.06504 R15 2.74412 0.00133 0.00000 -0.00051 -0.00127 2.74285 R16 2.05660 -0.00045 0.00000 -0.00058 -0.00058 2.05602 R17 2.04269 -0.00018 0.00000 -0.00018 -0.00018 2.04251 R18 2.03922 -0.00016 0.00000 -0.00038 -0.00038 2.03885 R19 2.04185 -0.00011 0.00000 -0.00027 -0.00027 2.04158 R20 2.04168 -0.00011 0.00000 -0.00024 -0.00024 2.04144 A1 2.24929 0.00135 0.00000 0.02819 0.03134 2.28062 A2 1.67474 -0.00130 0.00000 0.01940 0.01027 1.68502 A3 1.86141 -0.00052 0.00000 -0.02635 -0.02530 1.83611 A4 1.91511 0.00080 0.00000 0.07155 0.06216 1.97727 A5 2.00569 0.00024 0.00000 0.00357 0.00331 2.00900 A6 2.14895 -0.00023 0.00000 -0.00169 -0.00157 2.14738 A7 2.12850 -0.00001 0.00000 -0.00192 -0.00180 2.12670 A8 2.01519 -0.00041 0.00000 -0.00921 -0.01086 2.00433 A9 2.14548 0.00111 0.00000 0.01066 0.01169 2.15716 A10 2.11779 -0.00070 0.00000 -0.00153 -0.00084 2.11694 A11 1.53583 0.00136 0.00000 0.01348 0.01118 1.54700 A12 1.79785 -0.00011 0.00000 -0.01029 -0.00693 1.79092 A13 1.56223 -0.00110 0.00000 -0.02061 -0.02222 1.54001 A14 2.02933 -0.00053 0.00000 -0.02740 -0.02712 2.00221 A15 2.12293 -0.00026 0.00000 0.00910 0.00921 2.13214 A16 2.11226 0.00076 0.00000 0.02218 0.02178 2.13404 A17 1.41838 0.00277 0.00000 0.09960 0.09786 1.51624 A18 1.71571 -0.00055 0.00000 0.01538 0.01566 1.73137 A19 1.64227 -0.00164 0.00000 -0.10855 -0.11141 1.53086 A20 2.03205 0.00108 0.00000 0.02850 0.02773 2.05978 A21 2.09586 -0.00049 0.00000 -0.00306 -0.00152 2.09434 A22 2.15220 -0.00061 0.00000 -0.02490 -0.02568 2.12652 A23 2.12046 0.00073 0.00000 0.01233 0.01262 2.13308 A24 2.09992 -0.00094 0.00000 -0.00711 -0.00815 2.09177 A25 2.05426 0.00034 0.00000 -0.00072 -0.00070 2.05356 A26 2.07360 0.00232 0.00000 0.02009 0.01935 2.09295 A27 2.13529 -0.00048 0.00000 0.00007 0.00042 2.13572 A28 2.06808 -0.00177 0.00000 -0.01988 -0.01965 2.04843 A29 2.15018 -0.00002 0.00000 -0.00155 -0.00156 2.14862 A30 2.15996 0.00010 0.00000 0.00191 0.00191 2.16186 A31 1.97305 -0.00008 0.00000 -0.00036 -0.00036 1.97269 A32 2.15257 0.00010 0.00000 0.00029 0.00029 2.15286 A33 2.15523 -0.00001 0.00000 0.00041 0.00041 2.15564 A34 1.97536 -0.00009 0.00000 -0.00067 -0.00067 1.97469 D1 -1.50247 -0.00107 0.00000 -0.18214 -0.18228 -1.68474 D2 0.53975 -0.00233 0.00000 -0.18525 -0.19080 0.34895 D3 0.64599 0.00090 0.00000 0.15810 0.15811 0.80410 D4 2.67963 0.00067 0.00000 0.13237 0.13235 2.81198 D5 -1.47769 0.00115 0.00000 0.14846 0.14831 -1.32938 D6 2.97806 0.00153 0.00000 0.18856 0.18766 -3.11746 D7 -1.27149 0.00130 0.00000 0.16282 0.16190 -1.10959 D8 0.85438 0.00179 0.00000 0.17892 0.17786 1.03224 D9 -1.61306 0.00122 0.00000 0.20448 0.20755 -1.40552 D10 2.65190 -0.00018 0.00000 0.16830 0.16827 2.82017 D11 0.47838 0.00093 0.00000 0.21559 0.21428 0.69267 D12 0.41983 -0.00088 0.00000 0.02785 0.02685 0.44668 D13 -2.61848 -0.00083 0.00000 0.02891 0.02724 -2.59125 D14 -2.71188 -0.00095 0.00000 0.03213 0.03220 -2.67969 D15 0.53298 -0.00089 0.00000 0.03319 0.03259 0.56557 D16 -1.53786 0.00081 0.00000 -0.05042 -0.04720 -1.58507 D17 2.93842 0.00030 0.00000 -0.04337 -0.04264 2.89578 D18 0.00131 0.00037 0.00000 -0.06682 -0.06694 -0.06562 D19 1.59398 0.00087 0.00000 -0.05464 -0.05248 1.54150 D20 -0.21292 0.00036 0.00000 -0.04760 -0.04792 -0.26084 D21 3.13316 0.00043 0.00000 -0.07104 -0.07222 3.06094 D22 0.00958 0.00007 0.00000 0.00265 0.00209 0.01167 D23 -3.13068 0.00010 0.00000 0.00679 0.00623 -3.12445 D24 -3.12146 0.00000 0.00000 0.00720 0.00777 -3.11369 D25 0.02147 0.00003 0.00000 0.01134 0.01190 0.03338 D26 0.97888 0.00085 0.00000 -0.05000 -0.05421 0.92467 D27 2.63659 0.00146 0.00000 0.01246 0.01179 2.64838 D28 -0.58643 0.00108 0.00000 0.01833 0.01808 -0.56836 D29 -2.26420 0.00091 0.00000 -0.05024 -0.05376 -2.31796 D30 -0.60649 0.00152 0.00000 0.01222 0.01224 -0.59425 D31 2.45367 0.00114 0.00000 0.01809 0.01853 2.47220 D32 3.12480 -0.00015 0.00000 -0.00631 -0.00601 3.11878 D33 -0.02621 0.00001 0.00000 -0.00073 -0.00044 -0.02665 D34 0.09240 -0.00012 0.00000 -0.00481 -0.00510 0.08730 D35 -3.05861 0.00004 0.00000 0.00077 0.00048 -3.05813 D36 -1.77874 0.00044 0.00000 0.03167 0.02888 -1.74986 D37 1.21953 0.00152 0.00000 0.06911 0.06480 1.28434 D38 2.98000 -0.00049 0.00000 0.02888 0.03002 3.01002 D39 -0.30491 0.00059 0.00000 0.06632 0.06594 -0.23896 D40 0.05252 -0.00025 0.00000 0.01015 0.00966 0.06218 D41 3.05080 0.00082 0.00000 0.04758 0.04558 3.09638 D42 -1.13803 -0.00220 0.00000 -0.07130 -0.06683 -1.20487 D43 1.88216 -0.00167 0.00000 -0.06988 -0.06694 1.81521 D44 0.29793 0.00006 0.00000 -0.01857 -0.01818 0.27975 D45 -2.96507 0.00059 0.00000 -0.01715 -0.01829 -2.98336 D46 -2.93094 -0.00026 0.00000 -0.00960 -0.00900 -2.93994 D47 0.08925 0.00026 0.00000 -0.00818 -0.00911 0.08014 D48 0.15561 -0.00052 0.00000 -0.01971 -0.01987 0.13574 D49 -2.86930 -0.00110 0.00000 -0.02234 -0.02101 -2.89031 D50 -3.12397 0.00055 0.00000 0.01742 0.01555 -3.10842 D51 0.13430 -0.00003 0.00000 0.01479 0.01441 0.14871 Item Value Threshold Converged? Maximum Force 0.008654 0.000450 NO RMS Force 0.001498 0.000300 NO Maximum Displacement 0.533350 0.001800 NO RMS Displacement 0.078239 0.001200 NO Predicted change in Energy=-2.636098D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.395240 0.602481 -0.575405 2 8 0 -0.640006 -0.468357 -1.167669 3 8 0 -2.711234 0.620793 -0.035953 4 6 0 1.215707 0.908364 0.367995 5 6 0 1.807875 -0.438779 0.169490 6 6 0 0.058882 0.957777 1.300572 7 1 0 -0.219144 1.962000 1.631261 8 6 0 0.880821 -1.565392 0.405459 9 1 0 1.054134 -2.492638 -0.137904 10 6 0 -0.457951 -0.149598 1.858025 11 1 0 -1.226715 -0.107073 2.633485 12 6 0 -0.094523 -1.456023 1.340444 13 1 0 -0.703872 -2.303162 1.648326 14 6 0 1.669107 2.004930 -0.255309 15 1 0 2.491923 1.988065 -0.955967 16 1 0 1.259067 2.992187 -0.109579 17 6 0 3.106479 -0.647621 -0.082380 18 1 0 3.536877 -1.630810 -0.205958 19 1 0 3.829405 0.148390 -0.186094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.438002 0.000000 3 O 1.422387 2.599426 0.000000 4 C 2.792957 2.774400 3.958122 0.000000 5 C 3.449498 2.789443 4.646207 1.484878 0.000000 6 C 2.399999 2.935050 3.094091 1.486736 2.507726 7 H 2.846203 3.730653 3.284653 2.182839 3.465446 8 C 3.292753 2.447679 4.228133 2.496602 1.477960 9 H 3.971221 2.833414 4.886905 3.442216 2.209287 10 C 2.713985 3.047880 3.042685 2.478024 2.840553 11 H 3.290721 3.863098 3.139981 3.482668 3.923014 12 C 3.098352 2.750212 3.613144 2.872749 2.454595 13 H 3.723672 3.361609 3.926297 3.954481 3.460021 14 C 3.385196 3.504505 4.599058 1.340350 2.484235 15 H 4.144238 3.985952 5.457902 2.132454 2.761187 16 H 3.601811 4.086735 4.625173 2.138289 3.485771 17 C 4.698010 3.904630 5.954562 2.489768 1.339188 18 H 5.426772 4.441006 6.643606 3.487787 2.133389 19 H 5.258771 4.617305 6.559395 2.777768 2.134899 6 7 8 9 10 6 C 0.000000 7 H 1.093214 0.000000 8 C 2.800570 3.892943 0.000000 9 H 3.868475 4.959332 1.088607 0.000000 10 C 1.343187 2.137124 2.430377 3.429281 0.000000 11 H 2.136194 2.510123 3.395954 4.309732 1.092770 12 C 2.418999 3.432636 1.355528 2.139976 1.451453 13 H 3.366964 4.292652 2.144825 2.513385 2.177679 14 C 2.471866 2.669547 3.715536 4.540935 3.692228 15 H 3.474644 3.747574 4.132334 4.776313 4.603250 16 H 2.750963 2.505378 4.602159 5.488725 4.085393 17 C 3.711833 4.561409 2.456388 2.760306 4.088809 18 H 4.589865 5.512835 2.726305 2.628952 4.734201 19 H 4.133053 4.794028 3.461377 3.831381 4.759059 11 12 13 14 15 11 H 0.000000 12 C 2.184830 0.000000 13 H 2.463069 1.087998 0.000000 14 C 4.603420 4.199407 5.273946 0.000000 15 H 5.576920 4.881082 5.950637 1.080847 0.000000 16 H 4.827932 4.870458 5.914734 1.078911 1.801268 17 C 5.142440 3.595046 4.500547 3.021914 2.843884 18 H 5.751176 3.950820 4.677005 4.087738 3.840664 19 H 5.794794 4.505738 5.470448 2.849283 2.401243 16 17 18 19 16 H 0.000000 17 C 4.081896 0.000000 18 H 5.154591 1.080358 0.000000 19 H 3.834015 1.080284 1.803197 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 16 0 -1.602859 0.492572 -0.538034 2 8 0 -0.723811 -0.155458 -1.473545 3 8 0 -2.878089 0.103874 -0.042165 4 6 0 0.974615 0.847851 0.477357 5 6 0 1.754130 -0.222662 -0.194371 6 6 0 -0.128810 0.370560 1.352017 7 1 0 -0.539573 1.128387 2.024393 8 6 0 1.021880 -1.490552 -0.395944 9 1 0 1.307075 -2.117290 -1.239110 10 6 0 -0.443164 -0.930795 1.460678 11 1 0 -1.170226 -1.295543 2.190394 12 6 0 0.088608 -1.884718 0.504663 13 1 0 -0.368948 -2.871390 0.475353 14 6 0 1.224743 2.153039 0.302836 15 1 0 2.004955 2.522849 -0.347349 16 1 0 0.677111 2.941294 0.795585 17 6 0 3.055351 -0.115954 -0.492468 18 1 0 3.623555 -0.905257 -0.962914 19 1 0 3.642876 0.767863 -0.290741 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6692354 0.8914732 0.7919969 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 345.0550197081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999471 0.025910 -0.001213 -0.019607 Ang= 3.73 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) = 0.235408666799E-02 A.U. after 16 cycles NFock= 15 Conv=0.59D-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 16 -0.002537493 -0.006723440 -0.014503944 2 8 -0.009123790 0.005959897 -0.001603128 3 8 -0.001063764 0.000749582 -0.000215361 4 6 -0.001068138 0.001681775 0.001378516 5 6 -0.000433468 -0.001395258 0.001378536 6 6 0.017602266 0.020640048 0.000050636 7 1 -0.001560268 -0.000046754 0.000843080 8 6 0.000378573 -0.003058914 0.006936443 9 1 0.001950377 0.000131918 0.000186212 10 6 -0.005845990 -0.014944900 0.009159419 11 1 0.000169635 -0.000040648 0.000304474 12 6 0.000192753 -0.003035470 -0.002437178 13 1 0.000575587 -0.000603292 -0.000251412 14 6 0.001160309 0.000241853 0.001304320 15 1 0.000011683 0.000049632 0.000081992 16 1 -0.000091620 -0.000027877 -0.000111035 17 6 -0.000287022 0.000387716 -0.002491168 18 1 -0.000012704 -0.000060788 -0.000002140 19 1 -0.000016927 0.000094920 -0.000008260 ------------------------------------------------------------------- Cartesian Forces: Max 0.020640048 RMS 0.005235741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019029672 RMS 0.002669390 Search for a saddle point. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01897 -0.00011 0.00937 0.01111 0.01530 Eigenvalues --- 0.01764 0.01804 0.01917 0.02028 0.02303 Eigenvalues --- 0.02405 0.02767 0.03208 0.03658 0.04090 Eigenvalues --- 0.04354 0.04564 0.04939 0.05982 0.06933 Eigenvalues --- 0.07942 0.08475 0.08631 0.09847 0.09957 Eigenvalues --- 0.10564 0.10861 0.11518 0.12894 0.13921 Eigenvalues --- 0.15947 0.24108 0.25228 0.25641 0.26598 Eigenvalues --- 0.26837 0.26919 0.27303 0.27877 0.28009 Eigenvalues --- 0.29403 0.32071 0.36012 0.36369 0.41832 Eigenvalues --- 0.48067 0.64257 0.77109 0.792001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D15 D13 D30 D31 D29 1 0.34501 0.33540 -0.29397 -0.29048 -0.25428 D14 D12 D27 D28 D21 1 0.25225 0.24264 -0.20271 -0.19923 -0.17283 RFO step: Lambda0=1.877380178D-03 Lambda=-3.56866648D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13120903 RMS(Int)= 0.01684813 Iteration 2 RMS(Cart)= 0.01897009 RMS(Int)= 0.00281365 Iteration 3 RMS(Cart)= 0.00054071 RMS(Int)= 0.00276992 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00276992 Iteration 1 RMS(Cart)= 0.00033518 RMS(Int)= 0.00011270 Iteration 2 RMS(Cart)= 0.00005758 RMS(Int)= 0.00012167 Iteration 3 RMS(Cart)= 0.00001227 RMS(Int)= 0.00012571 Iteration 4 RMS(Cart)= 0.00000264 RMS(Int)= 0.00012666 Iteration 5 RMS(Cart)= 0.00000057 RMS(Int)= 0.00012687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71743 -0.00576 0.00000 -0.09482 -0.09155 2.62588 R2 2.68792 0.00091 0.00000 0.00385 0.00385 2.69177 R3 4.53534 0.01385 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.00809 0.00000 0.00000 0.00000 4.62544 R5 2.80601 0.00186 0.00000 0.01145 0.00922 2.81523 R6 2.80952 -0.00247 0.00000 -0.02303 -0.02484 2.78469 R7 2.53289 -0.00001 0.00000 -0.00057 -0.00057 2.53233 R8 2.79294 0.00181 0.00000 0.01661 0.01585 2.80879 R9 2.53070 0.00010 0.00000 -0.00389 -0.00389 2.52681 R10 2.06588 0.00061 0.00000 -0.00425 -0.00425 2.06163 R11 2.53825 0.01903 0.00000 0.05777 0.05781 2.59606 R12 2.05717 0.00011 0.00000 -0.00118 -0.00118 2.05599 R13 2.56158 -0.00188 0.00000 -0.05602 -0.05666 2.50492 R14 2.06504 0.00010 0.00000 -0.00464 -0.00464 2.06039 R15 2.74285 0.00159 0.00000 0.00001 -0.00089 2.74196 R16 2.05602 0.00008 0.00000 0.00138 0.00138 2.05740 R17 2.04251 -0.00005 0.00000 -0.00001 -0.00001 2.04250 R18 2.03885 -0.00001 0.00000 0.00012 0.00012 2.03897 R19 2.04158 0.00005 0.00000 -0.00015 -0.00015 2.04143 R20 2.04144 0.00006 0.00000 0.00049 0.00049 2.04193 A1 2.28062 -0.00030 0.00000 0.04555 0.04817 2.32880 A2 1.68502 -0.00054 0.00000 0.08360 0.07666 1.76167 A3 1.83611 0.00108 0.00000 -0.06888 -0.06987 1.76624 A4 1.97727 0.00164 0.00000 0.00419 -0.00988 1.96739 A5 2.00900 -0.00027 0.00000 -0.02143 -0.02285 1.98615 A6 2.14738 0.00012 0.00000 0.00176 0.00231 2.14968 A7 2.12670 0.00014 0.00000 0.01941 0.02005 2.14676 A8 2.00433 0.00217 0.00000 -0.00430 -0.01091 1.99342 A9 2.15716 -0.00160 0.00000 -0.01330 -0.01006 2.14710 A10 2.11694 -0.00050 0.00000 0.01293 0.01537 2.13231 A11 1.54700 -0.00072 0.00000 -0.05682 -0.05922 1.48779 A12 1.79092 0.00125 0.00000 0.03723 0.04188 1.83280 A13 1.54001 -0.00075 0.00000 -0.00072 -0.00388 1.53613 A14 2.00221 0.00129 0.00000 0.06592 0.06628 2.06850 A15 2.13214 -0.00162 0.00000 -0.03043 -0.03093 2.10121 A16 2.13404 0.00033 0.00000 -0.03257 -0.03240 2.10164 A17 1.51624 -0.00120 0.00000 0.12057 0.11639 1.63263 A18 1.73137 -0.00015 0.00000 -0.05602 -0.04728 1.68409 A19 1.53086 0.00202 0.00000 -0.07084 -0.07400 1.45686 A20 2.05978 -0.00142 0.00000 -0.03029 -0.03036 2.02942 A21 2.09434 0.00194 0.00000 -0.00969 -0.00780 2.08653 A22 2.12652 -0.00055 0.00000 0.04061 0.03892 2.16544 A23 2.13308 0.00080 0.00000 -0.02168 -0.02042 2.11266 A24 2.09177 -0.00144 0.00000 0.02204 0.01937 2.11114 A25 2.05356 0.00061 0.00000 -0.00087 0.00036 2.05391 A26 2.09295 -0.00054 0.00000 -0.01306 -0.01508 2.07787 A27 2.13572 -0.00059 0.00000 0.00491 0.00604 2.14176 A28 2.04843 0.00117 0.00000 0.00846 0.00911 2.05754 A29 2.14862 0.00005 0.00000 -0.00209 -0.00209 2.14653 A30 2.16186 -0.00002 0.00000 -0.00045 -0.00045 2.16141 A31 1.97269 -0.00003 0.00000 0.00252 0.00252 1.97521 A32 2.15286 0.00000 0.00000 0.00109 0.00109 2.15394 A33 2.15564 -0.00008 0.00000 -0.00357 -0.00357 2.15207 A34 1.97469 0.00008 0.00000 0.00247 0.00247 1.97716 D1 -1.68474 -0.00008 0.00000 -0.21850 -0.22028 -1.90502 D2 0.34895 0.00075 0.00000 -0.20664 -0.21048 0.13846 D3 0.80410 -0.00002 0.00000 0.17624 0.17851 0.98261 D4 2.81198 0.00124 0.00000 0.23350 0.23488 3.04686 D5 -1.32938 0.00153 0.00000 0.20376 0.20505 -1.12433 D6 -3.11746 -0.00015 0.00000 0.23933 0.23882 -2.87864 D7 -1.10959 0.00111 0.00000 0.29659 0.29520 -0.81439 D8 1.03224 0.00140 0.00000 0.26685 0.26537 1.29761 D9 -1.40552 0.00045 0.00000 0.27143 0.26967 -1.13585 D10 2.82017 0.00208 0.00000 0.28486 0.28572 3.10588 D11 0.69267 0.00232 0.00000 0.25842 0.25467 0.94733 D12 0.44668 -0.00072 0.00000 0.15436 0.15413 0.60081 D13 -2.59125 -0.00141 0.00000 0.20430 0.20179 -2.38945 D14 -2.67969 -0.00038 0.00000 0.17355 0.17502 -2.50466 D15 0.56557 -0.00107 0.00000 0.22349 0.22269 0.78826 D16 -1.58507 0.00197 0.00000 -0.08361 -0.07911 -1.66417 D17 2.89578 0.00082 0.00000 -0.10371 -0.10085 2.79493 D18 -0.06562 0.00073 0.00000 -0.11861 -0.11698 -0.18260 D19 1.54150 0.00163 0.00000 -0.10272 -0.10013 1.44137 D20 -0.26084 0.00049 0.00000 -0.12281 -0.12187 -0.38272 D21 3.06094 0.00039 0.00000 -0.13771 -0.13801 2.92294 D22 0.01167 -0.00025 0.00000 -0.00915 -0.01033 0.00134 D23 -3.12445 -0.00031 0.00000 -0.00563 -0.00681 -3.13126 D24 -3.11369 0.00012 0.00000 0.01167 0.01285 -3.10084 D25 0.03338 0.00006 0.00000 0.01519 0.01637 0.04975 D26 0.92467 0.00086 0.00000 -0.11569 -0.12298 0.80169 D27 2.64838 0.00001 0.00000 -0.11608 -0.11835 2.53003 D28 -0.56836 -0.00059 0.00000 -0.10488 -0.10476 -0.67312 D29 -2.31796 0.00146 0.00000 -0.16604 -0.17183 -2.48979 D30 -0.59425 0.00061 0.00000 -0.16644 -0.16721 -0.76145 D31 2.47220 0.00001 0.00000 -0.15524 -0.15361 2.31858 D32 3.11878 0.00044 0.00000 -0.02488 -0.02432 3.09446 D33 -0.02665 0.00043 0.00000 -0.02781 -0.02725 -0.05391 D34 0.08730 -0.00044 0.00000 0.02927 0.02871 0.11602 D35 -3.05813 -0.00045 0.00000 0.02634 0.02578 -3.03235 D36 -1.74986 -0.00117 0.00000 -0.04814 -0.05033 -1.80019 D37 1.28434 -0.00141 0.00000 -0.05385 -0.05781 1.22653 D38 3.01002 0.00005 0.00000 0.01768 0.01896 3.02898 D39 -0.23896 -0.00018 0.00000 0.01197 0.01148 -0.22748 D40 0.06218 -0.00013 0.00000 -0.00836 -0.00760 0.05458 D41 3.09638 -0.00037 0.00000 -0.01406 -0.01508 3.08130 D42 -1.20487 0.00000 0.00000 -0.10704 -0.10032 -1.30519 D43 1.81521 0.00038 0.00000 -0.10339 -0.09901 1.71620 D44 0.27975 -0.00039 0.00000 -0.00782 -0.00752 0.27223 D45 -2.98336 -0.00001 0.00000 -0.00418 -0.00621 -2.98956 D46 -2.93994 -0.00104 0.00000 0.00058 0.00394 -2.93600 D47 0.08014 -0.00066 0.00000 0.00423 0.00526 0.08539 D48 0.13574 -0.00004 0.00000 0.05470 0.05522 0.19096 D49 -2.89031 -0.00029 0.00000 0.05138 0.05408 -2.83624 D50 -3.10842 -0.00025 0.00000 0.04790 0.04667 -3.06175 D51 0.14871 -0.00050 0.00000 0.04458 0.04552 0.19424 Item Value Threshold Converged? Maximum Force 0.018884 0.000450 NO RMS Force 0.002165 0.000300 NO Maximum Displacement 0.674508 0.001800 NO RMS Displacement 0.141886 0.001200 NO Predicted change in Energy=-2.418741D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.344074 0.630621 -0.551953 2 8 0 -0.829269 -0.542439 -1.090259 3 8 0 -2.604139 0.977727 0.014386 4 6 0 1.202415 0.905940 0.333818 5 6 0 1.822431 -0.439647 0.177769 6 6 0 0.114772 0.947900 1.327170 7 1 0 -0.170600 1.913765 1.746542 8 6 0 0.871922 -1.571107 0.337648 9 1 0 1.049461 -2.441722 -0.290221 10 6 0 -0.389935 -0.215831 1.854676 11 1 0 -1.119934 -0.196043 2.664299 12 6 0 -0.077433 -1.501999 1.260154 13 1 0 -0.711441 -2.349108 1.516621 14 6 0 1.568998 1.970764 -0.392475 15 1 0 2.341995 1.930670 -1.146854 16 1 0 1.133925 2.951952 -0.282153 17 6 0 3.143064 -0.626996 0.084270 18 1 0 3.601961 -1.602384 0.013329 19 1 0 3.857474 0.183473 0.066071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.389557 0.000000 3 O 1.424425 2.584823 0.000000 4 C 2.710166 2.872897 3.820608 0.000000 5 C 3.421217 2.941084 4.650824 1.489758 0.000000 6 C 2.400000 2.992706 3.019399 1.473593 2.482440 7 H 2.882113 3.809753 3.130278 2.212842 3.460025 8 C 3.248020 2.447678 4.322505 2.499001 1.486348 9 H 3.903436 2.788721 5.013404 3.408763 2.196543 10 C 2.723734 2.995385 3.116720 2.471226 2.785081 11 H 3.328347 3.781690 3.256169 3.469700 3.860011 12 C 3.071837 2.647727 3.753029 2.879980 2.430973 13 H 3.682121 3.173919 4.111794 3.956919 3.443700 14 C 3.210515 3.543272 4.308913 1.340050 2.489878 15 H 3.953624 4.021989 5.169219 2.130986 2.764594 16 H 3.406148 4.088757 4.237761 2.137820 3.491206 17 C 4.703275 4.143199 5.967442 2.485616 1.337129 18 H 5.456108 4.687984 6.721060 3.486004 2.132070 19 H 5.257185 4.881558 6.510449 2.764595 2.131233 6 7 8 9 10 6 C 0.000000 7 H 1.090965 0.000000 8 C 2.810307 3.900791 0.000000 9 H 3.870289 4.960567 1.087985 0.000000 10 C 1.373776 2.143590 2.393832 3.409845 0.000000 11 H 2.149656 2.488936 3.357320 4.298668 1.090312 12 C 2.458341 3.451478 1.325544 2.134627 1.450980 13 H 3.404230 4.303192 2.121862 2.524684 2.183694 14 C 2.473500 2.757688 3.682913 4.444143 3.697067 15 H 3.470901 3.832122 4.077660 4.639211 4.591306 16 H 2.764926 2.625875 4.572840 5.394342 4.113762 17 C 3.632582 4.494328 2.472577 2.795827 3.973095 18 H 4.515597 5.440546 2.749414 2.704050 4.609590 19 H 4.022752 4.695026 3.473591 3.860509 4.625909 11 12 13 14 15 11 H 0.000000 12 C 2.182648 0.000000 13 H 2.473807 1.088731 0.000000 14 C 4.611863 4.183540 5.244649 0.000000 15 H 5.570705 4.840510 5.893562 1.080842 0.000000 16 H 4.865320 4.866599 5.894252 1.078976 1.802820 17 C 5.001543 3.538352 4.458083 3.074626 2.949413 18 H 5.594795 3.886205 4.628489 4.130981 3.926323 19 H 5.627559 4.444113 5.421535 2.939693 2.611620 16 17 18 19 16 H 0.000000 17 C 4.120653 0.000000 18 H 5.188496 1.080278 0.000000 19 H 3.899161 1.080543 1.804815 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 16 0 -1.592921 0.378750 -0.520999 2 8 0 -0.875900 -0.378068 -1.439680 3 8 0 -2.850673 0.202265 0.123904 4 6 0 0.891365 0.913569 0.420963 5 6 0 1.778308 -0.108684 -0.201700 6 6 0 -0.098453 0.351337 1.356717 7 1 0 -0.555998 1.015111 2.091742 8 6 0 1.115456 -1.413162 -0.462843 9 1 0 1.431013 -1.942883 -1.359241 10 6 0 -0.292198 -1.006720 1.430236 11 1 0 -0.943613 -1.441543 2.188766 12 6 0 0.248641 -1.893774 0.417334 13 1 0 -0.161538 -2.900035 0.350049 14 6 0 0.957151 2.218996 0.125556 15 1 0 1.659130 2.626141 -0.588361 16 1 0 0.326698 2.969595 0.576467 17 6 0 3.096464 0.061946 -0.347518 18 1 0 3.751860 -0.691573 -0.759423 19 1 0 3.611366 0.970566 -0.070286 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6851329 0.9074659 0.7931906 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 345.6716645524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999504 0.006927 -0.009739 -0.029146 Ang= 3.61 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) = 0.634315444040E-02 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.028266155 0.031472539 0.003623256 2 8 0.009809975 -0.029513856 -0.019993083 3 8 0.002211321 0.000041845 -0.001628637 4 6 0.003808331 0.001898043 -0.002994102 5 6 -0.001216586 0.000869534 0.003071160 6 6 -0.000519722 -0.014911210 0.018664441 7 1 0.000728915 0.000570612 -0.001969283 8 6 0.031878856 -0.003918262 -0.021235875 9 1 0.001147771 -0.002056000 0.000715835 10 6 0.001362346 0.016281581 0.001327006 11 1 0.000126339 0.000277747 0.000639332 12 6 -0.022107380 -0.000136855 0.020734746 13 1 -0.000768516 -0.000417306 0.000918944 14 6 0.002420564 -0.000295791 0.002019964 15 1 0.000189617 0.000046927 0.000145196 16 1 -0.000086585 0.000111260 0.000096633 17 6 -0.000794752 -0.000332017 -0.003936477 18 1 0.000056389 -0.000122910 0.000033939 19 1 0.000019272 0.000134121 -0.000232995 ------------------------------------------------------------------- Cartesian Forces: Max 0.031878856 RMS 0.010675620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036418501 RMS 0.005604755 Search for a saddle point. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01749 -0.00372 0.00937 0.01107 0.01531 Eigenvalues --- 0.01764 0.01799 0.01917 0.02014 0.02310 Eigenvalues --- 0.02406 0.02782 0.03218 0.03657 0.04097 Eigenvalues --- 0.04354 0.04571 0.04923 0.05950 0.06995 Eigenvalues --- 0.07811 0.08473 0.08629 0.09835 0.09967 Eigenvalues --- 0.10552 0.10851 0.11337 0.12584 0.13920 Eigenvalues --- 0.15982 0.24116 0.25219 0.25770 0.26837 Eigenvalues --- 0.26914 0.27083 0.27508 0.27912 0.28095 Eigenvalues --- 0.29487 0.31983 0.36049 0.36642 0.41780 Eigenvalues --- 0.48069 0.64296 0.77078 0.791861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D15 D13 D31 D30 D29 1 0.31199 0.30702 -0.27490 -0.27324 -0.23114 D14 D12 D28 D27 D7 1 0.22554 0.22056 -0.18817 -0.18652 -0.17504 RFO step: Lambda0=1.478739520D-03 Lambda=-1.08161893D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.918 Iteration 1 RMS(Cart)= 0.10955115 RMS(Int)= 0.00484502 Iteration 2 RMS(Cart)= 0.00650823 RMS(Int)= 0.00163496 Iteration 3 RMS(Cart)= 0.00001801 RMS(Int)= 0.00163485 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00163485 Iteration 1 RMS(Cart)= 0.00003657 RMS(Int)= 0.00001145 Iteration 2 RMS(Cart)= 0.00000580 RMS(Int)= 0.00001234 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00001273 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00001282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62588 0.03642 0.00000 0.16023 0.16060 2.78648 R2 2.69177 -0.00259 0.00000 -0.01077 -0.01077 2.68100 R3 4.53534 0.01567 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.00747 0.00000 0.00000 0.00000 4.62544 R5 2.81523 0.00136 0.00000 -0.00391 -0.00439 2.81084 R6 2.78469 0.00852 0.00000 0.03160 0.03125 2.81594 R7 2.53233 -0.00064 0.00000 -0.00660 -0.00660 2.52573 R8 2.80879 -0.00129 0.00000 -0.00733 -0.00756 2.80123 R9 2.52681 -0.00038 0.00000 -0.00230 -0.00230 2.52450 R10 2.06163 -0.00044 0.00000 0.00726 0.00726 2.06889 R11 2.59606 -0.01029 0.00000 -0.10643 -0.10574 2.49032 R12 2.05599 0.00142 0.00000 -0.00585 -0.00585 2.05014 R13 2.50492 0.03359 0.00000 0.10041 0.09990 2.60482 R14 2.06039 0.00040 0.00000 0.00599 0.00599 2.06638 R15 2.74196 0.00561 0.00000 0.00066 0.00084 2.74279 R16 2.05740 0.00099 0.00000 -0.00939 -0.00939 2.04802 R17 2.04250 0.00003 0.00000 0.00102 0.00102 2.04351 R18 2.03897 0.00015 0.00000 0.00131 0.00131 2.04028 R19 2.04143 0.00013 0.00000 0.00104 0.00104 2.04247 R20 2.04193 0.00012 0.00000 0.00150 0.00150 2.04343 A1 2.32880 0.00320 0.00000 -0.01256 -0.01124 2.31756 A2 1.76167 -0.00506 0.00000 -0.00641 -0.01135 1.75033 A3 1.76624 0.00078 0.00000 -0.00423 -0.00144 1.76480 A4 1.96739 -0.00125 0.00000 -0.02445 -0.03227 1.93512 A5 1.98615 0.00234 0.00000 -0.04392 -0.04546 1.94069 A6 2.14968 -0.00204 0.00000 0.01378 0.01456 2.16425 A7 2.14676 -0.00026 0.00000 0.03011 0.03083 2.17759 A8 1.99342 0.00139 0.00000 -0.02438 -0.02852 1.96489 A9 2.14710 -0.00057 0.00000 0.00965 0.01156 2.15866 A10 2.13231 -0.00086 0.00000 0.00815 0.00931 2.14162 A11 1.48779 0.00047 0.00000 -0.02778 -0.03324 1.45454 A12 1.83280 -0.00261 0.00000 -0.02577 -0.02575 1.80705 A13 1.53613 0.00440 0.00000 0.06009 0.06161 1.59774 A14 2.06850 -0.00215 0.00000 -0.06158 -0.06117 2.00732 A15 2.10121 0.00381 0.00000 0.04537 0.04482 2.14602 A16 2.10164 -0.00193 0.00000 0.01606 0.01626 2.11790 A17 1.63263 0.00178 0.00000 0.10624 0.10655 1.73918 A18 1.68409 -0.00179 0.00000 -0.06207 -0.06168 1.62241 A19 1.45686 0.00002 0.00000 -0.03314 -0.03432 1.42254 A20 2.02942 0.00274 0.00000 0.04132 0.04302 2.07244 A21 2.08653 -0.00504 0.00000 -0.03665 -0.03793 2.04860 A22 2.16544 0.00228 0.00000 -0.00534 -0.00578 2.15966 A23 2.11266 -0.00046 0.00000 0.01915 0.01955 2.13221 A24 2.11114 0.00052 0.00000 -0.01156 -0.01238 2.09875 A25 2.05391 0.00007 0.00000 -0.00553 -0.00531 2.04860 A26 2.07787 -0.00204 0.00000 -0.01399 -0.01564 2.06223 A27 2.14176 0.00167 0.00000 -0.01036 -0.00967 2.13209 A28 2.05754 0.00040 0.00000 0.02300 0.02375 2.08129 A29 2.14653 0.00004 0.00000 -0.00374 -0.00375 2.14279 A30 2.16141 -0.00011 0.00000 0.00085 0.00085 2.16226 A31 1.97521 0.00006 0.00000 0.00285 0.00284 1.97805 A32 2.15394 0.00003 0.00000 0.00115 0.00114 2.15509 A33 2.15207 -0.00008 0.00000 -0.00446 -0.00447 2.14759 A34 1.97716 0.00004 0.00000 0.00325 0.00324 1.98040 D1 -1.90502 -0.00151 0.00000 -0.15132 -0.14951 -2.05454 D2 0.13846 -0.00394 0.00000 -0.17410 -0.17221 -0.03375 D3 0.98261 -0.00014 0.00000 0.14940 0.14796 1.13057 D4 3.04686 -0.00237 0.00000 0.07706 0.07665 3.12351 D5 -1.12433 -0.00342 0.00000 0.10825 0.10798 -1.01634 D6 -2.87864 0.00129 0.00000 0.12950 0.12873 -2.74991 D7 -0.81439 -0.00094 0.00000 0.05717 0.05742 -0.75698 D8 1.29761 -0.00199 0.00000 0.08835 0.08875 1.38636 D9 -1.13585 0.00287 0.00000 0.19581 0.19683 -0.93902 D10 3.10588 0.00004 0.00000 0.14488 0.14712 -3.03019 D11 0.94733 -0.00237 0.00000 0.14845 0.14697 1.09431 D12 0.60081 -0.00065 0.00000 0.13466 0.13255 0.73336 D13 -2.38945 -0.00025 0.00000 0.18189 0.17958 -2.20987 D14 -2.50466 -0.00174 0.00000 0.13482 0.13395 -2.37071 D15 0.78826 -0.00134 0.00000 0.18205 0.18098 0.96924 D16 -1.66417 -0.00271 0.00000 -0.11711 -0.11492 -1.77909 D17 2.79493 0.00012 0.00000 -0.06939 -0.06866 2.72627 D18 -0.18260 0.00219 0.00000 -0.06970 -0.06910 -0.25170 D19 1.44137 -0.00166 0.00000 -0.11765 -0.11674 1.32463 D20 -0.38272 0.00117 0.00000 -0.06993 -0.07047 -0.45319 D21 2.92294 0.00323 0.00000 -0.07024 -0.07091 2.85202 D22 0.00134 0.00041 0.00000 -0.00681 -0.00755 -0.00620 D23 -3.13126 0.00065 0.00000 -0.00043 -0.00117 -3.13242 D24 -3.10084 -0.00083 0.00000 -0.00510 -0.00437 -3.10521 D25 0.04975 -0.00059 0.00000 0.00128 0.00201 0.05176 D26 0.80169 0.00356 0.00000 -0.10626 -0.11145 0.69024 D27 2.53003 0.00284 0.00000 -0.11604 -0.11548 2.41455 D28 -0.67312 0.00257 0.00000 -0.12776 -0.12665 -0.79977 D29 -2.48979 0.00320 0.00000 -0.15287 -0.15769 -2.64749 D30 -0.76145 0.00248 0.00000 -0.16265 -0.16172 -0.92317 D31 2.31858 0.00221 0.00000 -0.17437 -0.17289 2.14569 D32 3.09446 -0.00015 0.00000 -0.02133 -0.02191 3.07255 D33 -0.05391 -0.00032 0.00000 -0.03139 -0.03197 -0.08588 D34 0.11602 0.00008 0.00000 0.03231 0.03290 0.14891 D35 -3.03235 -0.00008 0.00000 0.02225 0.02283 -3.00951 D36 -1.80019 0.00074 0.00000 -0.02947 -0.03193 -1.83212 D37 1.22653 0.00216 0.00000 -0.00821 -0.01081 1.21571 D38 3.02898 -0.00203 0.00000 -0.02815 -0.02760 3.00138 D39 -0.22748 -0.00061 0.00000 -0.00690 -0.00648 -0.23397 D40 0.05458 0.00008 0.00000 -0.02124 -0.02107 0.03351 D41 3.08130 0.00150 0.00000 0.00002 0.00004 3.08134 D42 -1.30519 -0.00253 0.00000 -0.05804 -0.05710 -1.36229 D43 1.71620 -0.00217 0.00000 -0.06999 -0.06989 1.64632 D44 0.27223 0.00009 0.00000 0.04994 0.05000 0.32223 D45 -2.98956 0.00045 0.00000 0.03799 0.03721 -2.95235 D46 -2.93600 -0.00021 0.00000 0.03885 0.03995 -2.89605 D47 0.08539 0.00015 0.00000 0.02691 0.02716 0.11256 D48 0.19096 -0.00127 0.00000 0.01600 0.01495 0.20591 D49 -2.83624 -0.00171 0.00000 0.02953 0.02957 -2.80667 D50 -3.06175 0.00007 0.00000 0.03817 0.03670 -3.02505 D51 0.19424 -0.00038 0.00000 0.05170 0.05132 0.24556 Item Value Threshold Converged? Maximum Force 0.036898 0.000450 NO RMS Force 0.005382 0.000300 NO Maximum Displacement 0.430850 0.001800 NO RMS Displacement 0.108969 0.001200 NO Predicted change in Energy=-7.059772D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.345298 0.713112 -0.531928 2 8 0 -0.951469 -0.602818 -1.068118 3 8 0 -2.551255 1.201614 0.033594 4 6 0 1.194365 0.889995 0.286402 5 6 0 1.852299 -0.438323 0.163305 6 6 0 0.143906 0.874984 1.343191 7 1 0 -0.092658 1.852999 1.774620 8 6 0 0.886490 -1.560622 0.234052 9 1 0 1.007520 -2.396737 -0.446568 10 6 0 -0.333460 -0.237557 1.863792 11 1 0 -1.007424 -0.235009 2.724876 12 6 0 -0.066131 -1.515271 1.229275 13 1 0 -0.696929 -2.364935 1.463176 14 6 0 1.482749 1.941451 -0.486687 15 1 0 2.230475 1.906631 -1.267121 16 1 0 1.009774 2.907216 -0.390379 17 6 0 3.174489 -0.618829 0.225645 18 1 0 3.645431 -1.591258 0.197645 19 1 0 3.878716 0.198892 0.294067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.474542 0.000000 3 O 1.418725 2.651237 0.000000 4 C 2.674105 2.944116 3.767053 0.000000 5 C 3.468974 3.066688 4.700798 1.487433 0.000000 6 C 2.400000 3.032846 3.014237 1.490132 2.456728 7 H 2.861575 3.853537 3.082235 2.190570 3.410183 8 C 3.276808 2.447678 4.414547 2.470436 1.482346 9 H 3.900539 2.728023 5.083657 3.372649 2.218329 10 C 2.768946 3.018517 3.215502 2.468558 2.776599 11 H 3.408792 3.811197 3.419108 3.472703 3.844606 12 C 3.115091 2.625720 3.871299 2.874572 2.444685 13 H 3.724943 3.094721 4.266440 3.944155 3.449647 14 C 3.083620 3.568863 4.134155 1.336559 2.494469 15 H 3.840723 4.057302 5.005382 2.126148 2.772714 16 H 3.221877 4.077517 3.971116 2.135717 3.494144 17 C 4.772469 4.324073 6.011243 2.490207 1.335910 18 H 5.545248 4.869359 6.798968 3.488871 2.132079 19 H 5.313851 5.082221 6.512897 2.771899 2.128264 6 7 8 9 10 6 C 0.000000 7 H 1.094809 0.000000 8 C 2.777373 3.871032 0.000000 9 H 3.827954 4.919789 1.084887 0.000000 10 C 1.317820 2.106267 2.427927 3.434829 0.000000 11 H 2.113456 2.469729 3.398288 4.334874 1.093481 12 C 2.402168 3.412235 1.378409 2.176732 1.451423 13 H 3.349399 4.272366 2.159834 2.559938 2.195072 14 C 2.505655 2.757397 3.624846 4.364324 3.683943 15 H 3.497399 3.827794 4.010194 4.548395 4.579728 16 H 2.808017 2.648386 4.512947 5.304251 4.095748 17 C 3.558767 4.379898 2.474264 2.882461 3.890321 18 H 4.433431 5.321942 2.759351 2.832380 4.521075 19 H 3.937838 4.549716 3.471730 3.940761 4.516298 11 12 13 14 15 11 H 0.000000 12 C 2.182184 0.000000 13 H 2.494971 1.083764 0.000000 14 C 4.609997 4.158423 5.205567 0.000000 15 H 5.568361 4.818278 5.854100 1.081380 0.000000 16 H 4.862867 4.831070 5.843294 1.079668 1.805535 17 C 4.886908 3.508917 4.423601 3.150307 3.081795 18 H 5.465836 3.853015 4.588707 4.198278 4.047576 19 H 5.474620 4.401680 5.373691 3.063780 2.840841 16 17 18 19 16 H 0.000000 17 C 4.183117 0.000000 18 H 5.246783 1.080828 0.000000 19 H 4.004287 1.081335 1.807860 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 16 0 -1.631736 0.329520 -0.468174 2 8 0 -0.950512 -0.540341 -1.444673 3 8 0 -2.859204 0.213843 0.233768 4 6 0 0.833230 0.948561 0.363434 5 6 0 1.813636 0.001691 -0.232131 6 6 0 -0.055941 0.259464 1.340683 7 1 0 -0.505122 0.911001 2.097217 8 6 0 1.205725 -1.305958 -0.575420 9 1 0 1.479403 -1.778472 -1.512869 10 6 0 -0.152444 -1.052358 1.421050 11 1 0 -0.707068 -1.547240 2.223038 12 6 0 0.387060 -1.891173 0.366558 13 1 0 0.041706 -2.914341 0.274898 14 6 0 0.739361 2.238219 0.025263 15 1 0 1.381806 2.698001 -0.713146 16 1 0 0.032406 2.925864 0.464630 17 6 0 3.133573 0.207605 -0.237016 18 1 0 3.847577 -0.510307 -0.615156 19 1 0 3.589591 1.118841 0.124896 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6930379 0.8977869 0.7837335 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 344.7693292986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999628 -0.002163 -0.009841 -0.025363 Ang= -3.13 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) = 0.121289673450E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 1.0004 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 16 0.002292747 -0.034591351 -0.026170164 2 8 -0.015148068 0.037686483 0.011113429 3 8 -0.002083638 -0.001312540 -0.000103281 4 6 0.000246334 -0.002498693 0.001756018 5 6 -0.002187141 -0.001114780 0.001978287 6 6 0.027253122 0.053277706 -0.012022401 7 1 -0.000342607 0.002053460 -0.000302326 8 6 -0.013551274 -0.003769905 0.024324171 9 1 0.001212630 -0.000740122 0.002151925 10 6 -0.018767392 -0.043089208 0.023712117 11 1 -0.001211576 -0.000627172 0.000543148 12 6 0.020521887 -0.006576202 -0.024185223 13 1 -0.000275135 0.000033690 -0.000091509 14 6 0.001991386 0.000759647 0.003025858 15 1 0.000195154 0.000165813 0.000233285 16 1 0.000147999 0.000069885 -0.000107507 17 6 -0.000159983 0.000308550 -0.005781451 18 1 -0.000126216 0.000126887 0.000244943 19 1 -0.000008229 -0.000162148 -0.000319319 ------------------------------------------------------------------- Cartesian Forces: Max 0.053277706 RMS 0.014559050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050090830 RMS 0.007202055 Search for a saddle point. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01568 -0.01464 0.00937 0.01099 0.01539 Eigenvalues --- 0.01764 0.01792 0.01918 0.02011 0.02314 Eigenvalues --- 0.02400 0.02825 0.03211 0.03650 0.04057 Eigenvalues --- 0.04353 0.04565 0.04808 0.05937 0.07071 Eigenvalues --- 0.07915 0.08472 0.08629 0.09795 0.10053 Eigenvalues --- 0.10527 0.10816 0.11092 0.12458 0.13905 Eigenvalues --- 0.15996 0.24221 0.25219 0.25946 0.26837 Eigenvalues --- 0.26916 0.27169 0.27727 0.27941 0.28467 Eigenvalues --- 0.30998 0.31905 0.35940 0.40691 0.42841 Eigenvalues --- 0.48113 0.64223 0.77053 0.791641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D11 D2 D10 D7 D6 1 0.26777 -0.25534 0.25238 0.24575 0.24462 D8 D4 D3 D5 D9 1 0.24093 0.23736 0.23622 0.23253 0.22283 RFO step: Lambda0=2.403531449D-03 Lambda=-1.50957741D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.908 Iteration 1 RMS(Cart)= 0.12661391 RMS(Int)= 0.00906325 Iteration 2 RMS(Cart)= 0.01499501 RMS(Int)= 0.00156787 Iteration 3 RMS(Cart)= 0.00014816 RMS(Int)= 0.00156559 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00156559 Iteration 1 RMS(Cart)= 0.00007214 RMS(Int)= 0.00002779 Iteration 2 RMS(Cart)= 0.00001432 RMS(Int)= 0.00003003 Iteration 3 RMS(Cart)= 0.00000304 RMS(Int)= 0.00003103 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00003126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78648 -0.03475 0.00000 -0.15949 -0.15919 2.62729 R2 2.68100 0.00128 0.00000 0.01010 0.01010 2.69110 R3 4.53534 0.01485 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.00942 0.00000 0.00000 0.00000 4.62544 R5 2.81084 0.00190 0.00000 0.00272 0.00349 2.81433 R6 2.81594 -0.00413 0.00000 0.00718 0.00854 2.82448 R7 2.52573 -0.00054 0.00000 -0.00141 -0.00141 2.52432 R8 2.80123 0.00322 0.00000 0.00438 0.00388 2.80511 R9 2.52450 -0.00060 0.00000 -0.00726 -0.00726 2.51725 R10 2.06889 0.00179 0.00000 -0.00764 -0.00764 2.06125 R11 2.49032 0.05009 0.00000 0.11021 0.11037 2.60068 R12 2.05014 -0.00064 0.00000 -0.00215 -0.00215 2.04799 R13 2.60482 -0.02496 0.00000 -0.08611 -0.08742 2.51740 R14 2.06638 0.00117 0.00000 -0.00907 -0.00907 2.05731 R15 2.74279 0.00324 0.00000 0.02350 0.02227 2.76507 R16 2.04802 0.00011 0.00000 0.00838 0.00838 2.05640 R17 2.04351 -0.00004 0.00000 0.00140 0.00140 2.04492 R18 2.04028 -0.00001 0.00000 -0.00020 -0.00020 2.04007 R19 2.04247 -0.00018 0.00000 -0.00127 -0.00127 2.04119 R20 2.04343 -0.00015 0.00000 -0.00075 -0.00075 2.04268 A1 2.31756 -0.00255 0.00000 -0.00748 -0.00643 2.31112 A2 1.75033 0.00146 0.00000 0.01820 0.01854 1.76887 A3 1.76480 0.00266 0.00000 0.02205 0.02229 1.78709 A4 1.93512 0.00709 0.00000 0.02818 0.02606 1.96118 A5 1.94069 0.00121 0.00000 0.00408 0.00016 1.94084 A6 2.16425 -0.00027 0.00000 -0.00752 -0.00560 2.15864 A7 2.17759 -0.00099 0.00000 0.00294 0.00482 2.18241 A8 1.96489 0.00267 0.00000 -0.04794 -0.05419 1.91071 A9 2.15866 -0.00081 0.00000 0.01336 0.01512 2.17379 A10 2.14162 -0.00145 0.00000 0.02106 0.02279 2.16441 A11 1.45454 0.00045 0.00000 0.03319 0.03100 1.48554 A12 1.80705 0.00372 0.00000 0.01419 0.01502 1.82207 A13 1.59774 -0.00545 0.00000 -0.05295 -0.05167 1.54607 A14 2.00732 0.00300 0.00000 0.00473 0.00610 2.01342 A15 2.14602 -0.00710 0.00000 -0.06285 -0.06354 2.08248 A16 2.11790 0.00417 0.00000 0.05755 0.05689 2.17479 A17 1.73918 -0.00469 0.00000 0.10549 0.10187 1.84105 A18 1.62241 0.00231 0.00000 -0.05548 -0.05585 1.56656 A19 1.42254 0.00215 0.00000 -0.05819 -0.05521 1.36733 A20 2.07244 -0.00266 0.00000 0.02695 0.03027 2.10271 A21 2.04860 0.00781 0.00000 -0.02614 -0.02827 2.02033 A22 2.15966 -0.00516 0.00000 0.00006 -0.00116 2.15851 A23 2.13221 0.00450 0.00000 0.00743 0.00769 2.13990 A24 2.09875 -0.00763 0.00000 -0.02339 -0.02393 2.07483 A25 2.04860 0.00304 0.00000 0.01543 0.01569 2.06429 A26 2.06223 0.00434 0.00000 0.02596 0.02344 2.08567 A27 2.13209 -0.00208 0.00000 0.01183 0.01244 2.14453 A28 2.08129 -0.00229 0.00000 -0.04367 -0.04284 2.03845 A29 2.14279 -0.00003 0.00000 -0.00646 -0.00649 2.13629 A30 2.16226 0.00021 0.00000 0.00567 0.00564 2.16790 A31 1.97805 -0.00018 0.00000 0.00061 0.00058 1.97863 A32 2.15509 -0.00012 0.00000 -0.00044 -0.00046 2.15463 A33 2.14759 0.00016 0.00000 -0.00189 -0.00192 2.14568 A34 1.98040 -0.00004 0.00000 0.00216 0.00213 1.98253 D1 -2.05454 0.00035 0.00000 -0.06563 -0.06584 -2.12038 D2 -0.03375 0.00434 0.00000 -0.01690 -0.01531 -0.04906 D3 1.13057 -0.00301 0.00000 -0.03097 -0.03508 1.09549 D4 3.12351 0.00010 0.00000 -0.01937 -0.02171 3.10180 D5 -1.01634 0.00350 0.00000 0.02737 0.02470 -0.99164 D6 -2.74991 -0.00388 0.00000 -0.01978 -0.02120 -2.77111 D7 -0.75698 -0.00077 0.00000 -0.00818 -0.00783 -0.76480 D8 1.38636 0.00263 0.00000 0.03856 0.03859 1.42494 D9 -0.93902 -0.00167 0.00000 0.09277 0.09845 -0.84057 D10 -3.03019 0.00128 0.00000 0.06107 0.06596 -2.96422 D11 1.09431 0.00692 0.00000 0.05078 0.05099 1.14529 D12 0.73336 -0.00233 0.00000 0.16009 0.15918 0.89254 D13 -2.20987 -0.00446 0.00000 0.23185 0.23060 -1.97927 D14 -2.37071 -0.00077 0.00000 0.17410 0.17382 -2.19689 D15 0.96924 -0.00291 0.00000 0.24586 0.24524 1.21448 D16 -1.77909 0.00702 0.00000 -0.04102 -0.04006 -1.81915 D17 2.72627 0.00277 0.00000 -0.07159 -0.07091 2.65535 D18 -0.25170 0.00179 0.00000 -0.07377 -0.07318 -0.32488 D19 1.32463 0.00547 0.00000 -0.05544 -0.05521 1.26943 D20 -0.45319 0.00122 0.00000 -0.08600 -0.08606 -0.53925 D21 2.85202 0.00024 0.00000 -0.08818 -0.08833 2.76369 D22 -0.00620 -0.00115 0.00000 -0.01941 -0.01985 -0.02606 D23 -3.13242 -0.00081 0.00000 -0.00403 -0.00447 -3.13690 D24 -3.10521 0.00057 0.00000 -0.00348 -0.00304 -3.10825 D25 0.05176 0.00090 0.00000 0.01190 0.01234 0.06410 D26 0.69024 -0.00086 0.00000 -0.17721 -0.17804 0.51219 D27 2.41455 -0.00156 0.00000 -0.17384 -0.17297 2.24159 D28 -0.79977 -0.00193 0.00000 -0.16124 -0.15953 -0.95930 D29 -2.64749 0.00133 0.00000 -0.24906 -0.24993 -2.89741 D30 -0.92317 0.00063 0.00000 -0.24569 -0.24485 -1.16802 D31 2.14569 0.00026 0.00000 -0.23310 -0.23142 1.91428 D32 3.07255 0.00119 0.00000 -0.04462 -0.04638 3.02617 D33 -0.08588 0.00114 0.00000 -0.05805 -0.05982 -0.14570 D34 0.14891 -0.00161 0.00000 0.04187 0.04363 0.19254 D35 -3.00951 -0.00167 0.00000 0.02843 0.03019 -2.97932 D36 -1.83212 -0.00138 0.00000 -0.00390 -0.00337 -1.83549 D37 1.21571 -0.00238 0.00000 -0.01013 -0.00939 1.20632 D38 3.00138 0.00127 0.00000 -0.01234 -0.01267 2.98872 D39 -0.23397 0.00026 0.00000 -0.01857 -0.01869 -0.25266 D40 0.03351 0.00042 0.00000 -0.00889 -0.00908 0.02443 D41 3.08134 -0.00058 0.00000 -0.01512 -0.01510 3.06624 D42 -1.36229 0.00378 0.00000 -0.02321 -0.02226 -1.38455 D43 1.64632 0.00337 0.00000 -0.07789 -0.07760 1.56872 D44 0.32223 -0.00115 0.00000 0.06902 0.06857 0.39080 D45 -2.95235 -0.00155 0.00000 0.01434 0.01323 -2.93912 D46 -2.89605 -0.00138 0.00000 0.08344 0.08385 -2.81220 D47 0.11256 -0.00178 0.00000 0.02875 0.02851 0.14107 D48 0.20591 0.00014 0.00000 0.02683 0.02707 0.23298 D49 -2.80667 0.00054 0.00000 0.07572 0.07513 -2.73154 D50 -3.02505 -0.00070 0.00000 0.02059 0.02101 -3.00404 D51 0.24556 -0.00030 0.00000 0.06948 0.06907 0.31463 Item Value Threshold Converged? Maximum Force 0.050005 0.000450 NO RMS Force 0.007057 0.000300 NO Maximum Displacement 0.572869 0.001800 NO RMS Displacement 0.137562 0.001200 NO Predicted change in Energy=-9.570003D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.416868 0.708787 -0.426232 2 8 0 -1.077994 -0.526445 -0.966891 3 8 0 -2.604712 1.193559 0.191828 4 6 0 1.212216 0.891898 0.235160 5 6 0 1.897945 -0.427949 0.159469 6 6 0 0.200488 0.913115 1.335134 7 1 0 0.004558 1.893704 1.770831 8 6 0 0.883643 -1.510908 0.116595 9 1 0 0.922990 -2.270618 -0.655288 10 6 0 -0.260281 -0.277117 1.849942 11 1 0 -0.887145 -0.328433 2.738554 12 6 0 -0.002785 -1.513506 1.111009 13 1 0 -0.676472 -2.347039 1.299549 14 6 0 1.438304 1.894217 -0.618442 15 1 0 2.162139 1.821472 -1.419542 16 1 0 0.949398 2.855458 -0.569096 17 6 0 3.187951 -0.625439 0.426470 18 1 0 3.644749 -1.603427 0.466572 19 1 0 3.883468 0.184207 0.597216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.390304 0.000000 3 O 1.424070 2.575250 0.000000 4 C 2.717178 2.949862 3.829075 0.000000 5 C 3.552914 3.183489 4.785839 1.489279 0.000000 6 C 2.400000 3.001028 3.042194 1.494652 2.462113 7 H 2.872554 3.811057 3.129176 2.195527 3.401687 8 C 3.242538 2.447678 4.414569 2.428064 1.484401 9 H 3.795293 2.672671 5.016254 3.298190 2.238257 10 C 2.736909 2.943700 3.226235 2.478380 2.745613 11 H 3.372285 3.715637 3.428164 3.487622 3.797145 12 C 3.049808 2.539298 3.865633 2.833603 2.386762 13 H 3.586723 2.934712 4.181027 3.897535 3.407391 14 C 3.097450 3.508956 4.182515 1.335812 2.491760 15 H 3.877373 4.026918 5.070863 2.122381 2.760973 16 H 3.198097 3.963058 3.996575 2.138100 3.494469 17 C 4.869458 4.488824 6.076080 2.498488 1.332069 18 H 5.635902 5.051634 6.852326 3.492479 2.127765 19 H 5.423670 5.250482 6.578724 2.787023 2.123361 6 7 8 9 10 6 C 0.000000 7 H 1.090768 0.000000 8 C 2.797753 3.885958 0.000000 9 H 3.823603 4.906235 1.083749 0.000000 10 C 1.376222 2.188347 2.415635 3.413261 0.000000 11 H 2.166558 2.582540 3.377663 4.308925 1.088680 12 C 2.445412 3.470518 1.332148 2.133092 1.463210 13 H 3.376230 4.320857 2.128956 2.526956 2.181908 14 C 2.512211 2.786440 3.527435 4.196755 3.700378 15 H 3.501632 3.852123 3.885747 4.343360 4.578397 16 H 2.821287 2.700547 4.420368 5.126869 4.138611 17 C 3.481056 4.276375 2.487953 3.001143 3.746719 18 H 4.353195 5.213636 2.784735 3.018557 4.349950 19 H 3.826248 4.398375 3.478989 4.044671 4.353481 11 12 13 14 15 11 H 0.000000 12 C 2.198953 0.000000 13 H 2.487949 1.088200 0.000000 14 C 4.649441 4.084153 5.112653 0.000000 15 H 5.586590 4.713031 5.729542 1.082123 0.000000 16 H 4.944756 4.776741 5.762054 1.079560 1.806412 17 C 4.694715 3.382018 4.319715 3.240644 3.232248 18 H 5.227387 3.705116 4.463155 4.275414 4.181566 19 H 5.254225 4.271905 5.262465 3.221923 3.116236 16 17 18 19 16 H 0.000000 17 C 4.256632 0.000000 18 H 5.312173 1.080154 0.000000 19 H 4.135775 1.080938 1.808229 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 16 0 -1.673230 0.287646 -0.398985 2 8 0 -1.074990 -0.540277 -1.342171 3 8 0 -2.877880 0.174682 0.352035 4 6 0 0.865692 0.976233 0.281294 5 6 0 1.866269 0.013609 -0.257363 6 6 0 0.002189 0.334416 1.318800 7 1 0 -0.402003 1.010270 2.073535 8 6 0 1.177531 -1.231742 -0.679484 9 1 0 1.338661 -1.640180 -1.670306 10 6 0 -0.070623 -1.038531 1.379660 11 1 0 -0.567425 -1.564179 2.193358 12 6 0 0.429727 -1.823464 0.250717 13 1 0 0.024748 -2.826604 0.132895 14 6 0 0.729006 2.228679 -0.162656 15 1 0 1.360661 2.641033 -0.938521 16 1 0 0.009774 2.934707 0.224228 17 6 0 3.182578 0.113314 -0.079051 18 1 0 3.884591 -0.647186 -0.388163 19 1 0 3.651416 0.979486 0.366330 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7803108 0.8840350 0.7736639 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 345.4911014549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 0.005619 -0.011970 -0.000500 Ang= 1.52 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) = 0.165929652171E-01 A.U. after 15 cycles NFock= 14 Conv=0.97D-08 -V/T= 1.0005 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 16 -0.025594557 0.033228827 0.004784757 2 8 0.005342555 -0.029937032 -0.021366136 3 8 0.002092905 0.000529508 -0.000524585 4 6 0.000254730 0.003099978 0.002243671 5 6 -0.006327235 0.002699249 0.002570954 6 6 0.007198274 -0.014409739 0.009669323 7 1 -0.002381996 -0.003324397 0.001426078 8 6 0.023588678 -0.009755454 -0.010230482 9 1 0.004971315 -0.002100396 0.000079272 10 6 0.008910690 0.018041407 -0.002315294 11 1 -0.000136026 0.001027314 -0.001075568 12 6 -0.022485642 0.000359591 0.018705279 13 1 -0.000677933 -0.000919200 0.000223572 14 6 0.003224831 0.001208023 0.003814092 15 1 -0.000172195 0.000412312 -0.000003795 16 1 -0.000178818 -0.000243916 -0.000158483 17 6 0.001993284 0.000332621 -0.007663872 18 1 0.000077954 -0.000185316 0.000017878 19 1 0.000299183 -0.000063381 -0.000196661 ------------------------------------------------------------------- Cartesian Forces: Max 0.033228827 RMS 0.010046609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036844607 RMS 0.005473800 Search for a saddle point. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01784 -0.00116 0.00939 0.01102 0.01539 Eigenvalues --- 0.01755 0.01783 0.01917 0.01982 0.02306 Eigenvalues --- 0.02400 0.02807 0.03216 0.03629 0.04167 Eigenvalues --- 0.04353 0.04567 0.04846 0.05949 0.07104 Eigenvalues --- 0.07775 0.08470 0.08628 0.09664 0.10012 Eigenvalues --- 0.10375 0.10677 0.10927 0.12297 0.13870 Eigenvalues --- 0.15922 0.24183 0.25198 0.25888 0.26837 Eigenvalues --- 0.26917 0.27215 0.27800 0.27953 0.28715 Eigenvalues --- 0.31460 0.31934 0.35468 0.40723 0.46990 Eigenvalues --- 0.48409 0.64269 0.77020 0.791361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D11 D2 D6 D8 D10 1 0.28064 -0.27168 0.25589 0.25550 0.25059 D3 D5 D7 D9 D4 1 0.24524 0.24485 0.24333 0.23327 0.23268 RFO step: Lambda0=9.424895036D-04 Lambda=-1.20616843D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13452635 RMS(Int)= 0.01575636 Iteration 2 RMS(Cart)= 0.02116174 RMS(Int)= 0.00290604 Iteration 3 RMS(Cart)= 0.00032160 RMS(Int)= 0.00289166 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.00289166 Iteration 1 RMS(Cart)= 0.00026995 RMS(Int)= 0.00009768 Iteration 2 RMS(Cart)= 0.00004919 RMS(Int)= 0.00010544 Iteration 3 RMS(Cart)= 0.00001035 RMS(Int)= 0.00010889 Iteration 4 RMS(Cart)= 0.00000219 RMS(Int)= 0.00010969 Iteration 5 RMS(Cart)= 0.00000046 RMS(Int)= 0.00010986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62729 0.03684 0.00000 0.05241 0.05417 2.68146 R2 2.69110 -0.00179 0.00000 -0.00292 -0.00292 2.68818 R3 4.53534 0.01506 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.00916 0.00000 0.00000 0.00000 4.62544 R5 2.81433 0.00170 0.00000 0.00060 0.00059 2.81492 R6 2.82448 0.00004 0.00000 -0.00918 -0.00894 2.81554 R7 2.52432 -0.00081 0.00000 0.00355 0.00355 2.52787 R8 2.80511 0.00193 0.00000 0.00078 -0.00049 2.80462 R9 2.51725 0.00071 0.00000 0.00568 0.00568 2.52292 R10 2.06125 -0.00199 0.00000 0.00285 0.00285 2.06410 R11 2.60068 -0.01464 0.00000 -0.06497 -0.06546 2.53523 R12 2.04799 0.00160 0.00000 0.00358 0.00358 2.05157 R13 2.51740 0.02649 0.00000 0.03189 0.03106 2.54845 R14 2.05731 -0.00085 0.00000 0.00494 0.00494 2.06225 R15 2.76507 0.00339 0.00000 -0.00414 -0.00554 2.75952 R16 2.05640 0.00116 0.00000 -0.00182 -0.00182 2.05458 R17 2.04492 -0.00014 0.00000 -0.00103 -0.00103 2.04388 R18 2.04007 -0.00014 0.00000 -0.00059 -0.00059 2.03948 R19 2.04119 0.00020 0.00000 0.00022 0.00022 2.04142 R20 2.04268 0.00011 0.00000 -0.00050 -0.00050 2.04217 A1 2.31112 0.00267 0.00000 -0.01678 -0.01385 2.29727 A2 1.76887 -0.00537 0.00000 -0.00954 -0.01720 1.75167 A3 1.78709 0.00139 0.00000 0.00948 0.01290 1.79999 A4 1.96118 -0.00241 0.00000 0.01250 -0.00243 1.95874 A5 1.94084 -0.00005 0.00000 0.03380 0.03087 1.97171 A6 2.15864 0.00119 0.00000 -0.00688 -0.00553 2.15311 A7 2.18241 -0.00110 0.00000 -0.02583 -0.02454 2.15787 A8 1.91071 0.00418 0.00000 0.05743 0.04780 1.95851 A9 2.17379 -0.00269 0.00000 -0.01818 -0.01365 2.16013 A10 2.16441 -0.00153 0.00000 -0.02306 -0.01983 2.14458 A11 1.48554 0.00121 0.00000 0.02997 0.02653 1.51207 A12 1.82207 -0.00220 0.00000 -0.01444 -0.01167 1.81039 A13 1.54607 0.00332 0.00000 -0.00899 -0.01036 1.53571 A14 2.01342 0.00011 0.00000 0.00355 0.00509 2.01851 A15 2.08248 0.00435 0.00000 0.02535 0.02420 2.10669 A16 2.17479 -0.00472 0.00000 -0.02869 -0.02892 2.14587 A17 1.84105 -0.00086 0.00000 -0.13294 -0.13944 1.70161 A18 1.56656 -0.00041 0.00000 0.05310 0.05719 1.62375 A19 1.36733 0.00076 0.00000 0.08570 0.08593 1.45326 A20 2.10271 -0.00037 0.00000 -0.02620 -0.02333 2.07938 A21 2.02033 -0.00452 0.00000 0.02439 0.02425 2.04458 A22 2.15851 0.00498 0.00000 0.00115 -0.00153 2.15698 A23 2.13990 -0.00379 0.00000 -0.00972 -0.00849 2.13141 A24 2.07483 0.00585 0.00000 0.02401 0.02152 2.09635 A25 2.06429 -0.00197 0.00000 -0.01502 -0.01394 2.05035 A26 2.08567 -0.00563 0.00000 0.00091 -0.00093 2.08474 A27 2.14453 0.00256 0.00000 -0.00362 -0.00291 2.14162 A28 2.03845 0.00321 0.00000 0.00796 0.00837 2.04682 A29 2.13629 0.00061 0.00000 0.00515 0.00512 2.14141 A30 2.16790 -0.00034 0.00000 -0.00318 -0.00321 2.16469 A31 1.97863 -0.00026 0.00000 -0.00162 -0.00165 1.97698 A32 2.15463 -0.00017 0.00000 -0.00069 -0.00071 2.15392 A33 2.14568 0.00032 0.00000 0.00383 0.00381 2.14948 A34 1.98253 -0.00016 0.00000 -0.00285 -0.00287 1.97967 D1 -2.12038 0.00169 0.00000 0.22609 0.22785 -1.89253 D2 -0.04906 -0.00041 0.00000 0.21746 0.21828 0.16922 D3 1.09549 0.00087 0.00000 -0.16096 -0.16301 0.93248 D4 3.10180 0.00123 0.00000 -0.15037 -0.15176 2.95004 D5 -0.99164 -0.00305 0.00000 -0.18519 -0.18636 -1.17800 D6 -2.77111 0.00174 0.00000 -0.18058 -0.18159 -2.95269 D7 -0.76480 0.00210 0.00000 -0.16998 -0.17034 -0.93514 D8 1.42494 -0.00217 0.00000 -0.20480 -0.20494 1.22001 D9 -0.84057 0.00044 0.00000 -0.30051 -0.29361 -1.13418 D10 -2.96422 0.00111 0.00000 -0.26806 -0.26297 3.05599 D11 1.14529 -0.00402 0.00000 -0.24317 -0.24432 0.90098 D12 0.89254 -0.00211 0.00000 -0.16700 -0.16944 0.72310 D13 -1.97927 -0.00188 0.00000 -0.22705 -0.23076 -2.21004 D14 -2.19689 -0.00286 0.00000 -0.18812 -0.18891 -2.38580 D15 1.21448 -0.00264 0.00000 -0.24818 -0.25024 0.96424 D16 -1.81915 -0.00175 0.00000 0.09083 0.09431 -1.72484 D17 2.65535 0.00012 0.00000 0.09273 0.09448 2.74984 D18 -0.32488 0.00220 0.00000 0.09427 0.09499 -0.22990 D19 1.26943 -0.00090 0.00000 0.11302 0.11454 1.38396 D20 -0.53925 0.00097 0.00000 0.11492 0.11471 -0.42454 D21 2.76369 0.00305 0.00000 0.11646 0.11521 2.87891 D22 -0.02606 0.00044 0.00000 0.02362 0.02229 -0.00377 D23 -3.13690 0.00019 0.00000 0.00907 0.00774 -3.12916 D24 -3.10825 -0.00047 0.00000 -0.00230 -0.00097 -3.10921 D25 0.06410 -0.00072 0.00000 -0.01685 -0.01552 0.04858 D26 0.51219 0.00493 0.00000 0.19695 0.18961 0.70181 D27 2.24159 0.00375 0.00000 0.16675 0.16589 2.40748 D28 -0.95930 0.00551 0.00000 0.15493 0.15582 -0.80348 D29 -2.89741 0.00449 0.00000 0.25743 0.25132 -2.64609 D30 -1.16802 0.00330 0.00000 0.22724 0.22761 -0.94042 D31 1.91428 0.00506 0.00000 0.21541 0.21753 2.13181 D32 3.02617 0.00026 0.00000 0.03989 0.03856 3.06472 D33 -0.14570 0.00006 0.00000 0.05260 0.05126 -0.09444 D34 0.19254 -0.00028 0.00000 -0.04060 -0.03927 0.15328 D35 -2.97932 -0.00048 0.00000 -0.02790 -0.02656 -3.00588 D36 -1.83549 0.00150 0.00000 0.04469 0.04164 -1.79385 D37 1.20632 0.00251 0.00000 0.03521 0.03056 1.23689 D38 2.98872 -0.00139 0.00000 0.01755 0.01909 3.00781 D39 -0.25266 -0.00038 0.00000 0.00807 0.00801 -0.24465 D40 0.02443 0.00032 0.00000 0.01540 0.01577 0.04020 D41 3.06624 0.00133 0.00000 0.00592 0.00469 3.07094 D42 -1.38455 -0.00262 0.00000 0.06644 0.07156 -1.31298 D43 1.56872 -0.00144 0.00000 0.10096 0.10415 1.67287 D44 0.39080 -0.00274 0.00000 -0.04603 -0.04582 0.34498 D45 -2.93912 -0.00157 0.00000 -0.01150 -0.01324 -2.95235 D46 -2.81220 -0.00113 0.00000 -0.05927 -0.05715 -2.86935 D47 0.14107 0.00004 0.00000 -0.02474 -0.02457 0.11650 D48 0.23298 -0.00070 0.00000 -0.03743 -0.03737 0.19561 D49 -2.73154 -0.00180 0.00000 -0.06871 -0.06706 -2.79860 D50 -3.00404 0.00014 0.00000 -0.04631 -0.04775 -3.05179 D51 0.31463 -0.00097 0.00000 -0.07759 -0.07744 0.23718 Item Value Threshold Converged? Maximum Force 0.037370 0.000450 NO RMS Force 0.005238 0.000300 NO Maximum Displacement 0.561905 0.001800 NO RMS Displacement 0.148569 0.001200 NO Predicted change in Energy=-1.111054D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.419152 0.667331 -0.474847 2 8 0 -0.890444 -0.488865 -1.105048 3 8 0 -2.673603 0.913165 0.149250 4 6 0 1.213209 0.897371 0.285336 5 6 0 1.856564 -0.439992 0.157107 6 6 0 0.146407 0.932147 1.324848 7 1 0 -0.087914 1.919443 1.729081 8 6 0 0.869792 -1.546371 0.227009 9 1 0 0.964839 -2.383549 -0.457623 10 6 0 -0.336344 -0.204413 1.849279 11 1 0 -1.026134 -0.206154 2.694920 12 6 0 -0.054824 -1.485193 1.206815 13 1 0 -0.707930 -2.319360 1.451148 14 6 0 1.534668 1.944990 -0.481848 15 1 0 2.292181 1.894398 -1.252187 16 1 0 1.083523 2.921192 -0.390891 17 6 0 3.174810 -0.639125 0.227789 18 1 0 3.630680 -1.618179 0.202833 19 1 0 3.891264 0.166698 0.299868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.418969 0.000000 3 O 1.422525 2.592027 0.000000 4 C 2.749567 2.877530 3.889226 0.000000 5 C 3.515088 3.023488 4.727950 1.489593 0.000000 6 C 2.400000 2.999789 3.055298 1.489920 2.484155 7 H 2.863088 3.804772 3.192843 2.195895 3.437882 8 C 3.260727 2.447678 4.314048 2.468443 1.484143 9 H 3.871895 2.729663 4.947208 3.373146 2.224968 10 C 2.708130 3.019270 3.098687 2.461902 2.779890 11 H 3.311323 3.812886 3.232254 3.469657 3.847744 12 C 3.053316 2.652479 3.705208 2.851954 2.418209 13 H 3.624308 3.149311 4.001003 3.923933 3.432666 14 C 3.218309 3.491876 4.378641 1.337690 2.489984 15 H 3.985466 3.978780 5.252223 2.126551 2.761385 16 H 3.369023 4.004379 4.294172 2.137745 3.492198 17 C 4.827526 4.280809 6.051421 2.492389 1.335073 18 H 5.584228 4.840089 6.793714 3.489836 2.130188 19 H 5.389928 5.026757 6.608886 2.775981 2.128017 6 7 8 9 10 6 C 0.000000 7 H 1.092274 0.000000 8 C 2.805635 3.896830 0.000000 9 H 3.852386 4.940213 1.085644 0.000000 10 C 1.341583 2.141712 2.426391 3.429797 0.000000 11 H 2.132529 2.516200 3.388407 4.317819 1.091295 12 C 2.428572 3.444620 1.348583 2.148746 1.460278 13 H 3.364245 4.292915 2.141316 2.538835 2.183938 14 C 2.493446 2.742560 3.624105 4.365953 3.681681 15 H 3.488751 3.814897 4.006257 4.549066 4.575286 16 H 2.788950 2.621077 4.515151 5.306488 4.099242 17 C 3.583805 4.409707 2.477136 2.897720 3.891838 18 H 4.461304 5.354637 2.761927 2.851088 4.521813 19 H 3.957328 4.576966 3.474076 3.954936 4.517860 11 12 13 14 15 11 H 0.000000 12 C 2.189485 0.000000 13 H 2.472623 1.087235 0.000000 14 C 4.612699 4.140559 5.191378 0.000000 15 H 5.568051 4.793408 5.836475 1.081576 0.000000 16 H 4.873723 4.823352 5.836590 1.079247 1.804714 17 C 4.891026 3.479203 4.404028 3.141862 3.064001 18 H 5.467196 3.822120 4.568750 4.190254 4.030739 19 H 5.482344 4.372974 5.353364 3.054005 2.819732 16 17 18 19 16 H 0.000000 17 C 4.175176 0.000000 18 H 5.238931 1.080272 0.000000 19 H 3.993469 1.080672 1.806407 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 16 0 -1.650475 0.382642 -0.450673 2 8 0 -0.933552 -0.324720 -1.450241 3 8 0 -2.878821 0.100817 0.209112 4 6 0 0.919635 0.921625 0.364283 5 6 0 1.824247 -0.101088 -0.231220 6 6 0 -0.049901 0.344410 1.337259 7 1 0 -0.460523 1.044976 2.067779 8 6 0 1.106397 -1.354322 -0.572942 9 1 0 1.328396 -1.851420 -1.512216 10 6 0 -0.236858 -0.981917 1.413096 11 1 0 -0.845729 -1.438289 2.195353 12 6 0 0.265235 -1.854220 0.355080 13 1 0 -0.173336 -2.846006 0.276997 14 6 0 0.950716 2.216127 0.028553 15 1 0 1.642351 2.613835 -0.701704 16 1 0 0.308188 2.967779 0.460932 17 6 0 3.156007 -0.007263 -0.225475 18 1 0 3.808625 -0.783695 -0.597268 19 1 0 3.685739 0.861658 0.138136 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7371581 0.8852813 0.7801528 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 345.1762681498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999564 -0.008085 0.014017 0.024692 Ang= -3.38 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) = 0.754035201879E-02 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.014861712 0.007061415 -0.008131449 2 8 -0.000460369 -0.005235413 -0.008295010 3 8 -0.000130270 0.000655437 -0.000227068 4 6 0.000705934 0.002065440 -0.000069886 5 6 -0.004422821 0.000807226 0.003496276 6 6 0.019144220 0.019115364 -0.002017804 7 1 -0.000946051 -0.000273224 0.000358578 8 6 0.008757434 -0.004056783 0.003030704 9 1 0.002963975 -0.000932798 0.001084651 10 6 -0.006392715 -0.017912502 0.011418700 11 1 -0.000504132 -0.000317292 0.000513458 12 6 -0.006292978 -0.000688613 0.002169770 13 1 0.000041505 -0.000622310 -0.000009039 14 6 0.002333663 0.000130427 0.002845062 15 1 0.000007840 0.000166156 0.000083876 16 1 -0.000080402 -0.000143597 -0.000127358 17 6 0.000021162 0.000217383 -0.005904201 18 1 0.000030809 -0.000118675 0.000025776 19 1 0.000084909 0.000082359 -0.000245034 ------------------------------------------------------------------- Cartesian Forces: Max 0.019144220 RMS 0.005785277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022052090 RMS 0.003197197 Search for a saddle point. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00045 0.00294 0.00940 0.01093 0.01540 Eigenvalues --- 0.01765 0.01795 0.01917 0.02007 0.02321 Eigenvalues --- 0.02402 0.02788 0.03194 0.03641 0.04155 Eigenvalues --- 0.04353 0.04565 0.04955 0.06036 0.07090 Eigenvalues --- 0.07968 0.08473 0.08633 0.09777 0.10039 Eigenvalues --- 0.10548 0.10840 0.11234 0.12541 0.13906 Eigenvalues --- 0.16014 0.24285 0.25235 0.26050 0.26837 Eigenvalues --- 0.26917 0.27274 0.27834 0.27965 0.28916 Eigenvalues --- 0.31580 0.32097 0.36006 0.41551 0.47860 Eigenvalues --- 0.50266 0.64467 0.77057 0.791691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D9 D10 D11 D7 D2 1 0.31610 0.31480 0.31007 0.30738 -0.29987 D8 D6 D1 D4 D5 1 0.29566 0.29139 -0.28989 0.26900 0.25728 RFO step: Lambda0=1.879249301D-03 Lambda=-8.63817053D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.936 Iteration 1 RMS(Cart)= 0.13015302 RMS(Int)= 0.04107034 Iteration 2 RMS(Cart)= 0.04609400 RMS(Int)= 0.00556873 Iteration 3 RMS(Cart)= 0.00249031 RMS(Int)= 0.00501824 Iteration 4 RMS(Cart)= 0.00000867 RMS(Int)= 0.00501823 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00501823 Iteration 1 RMS(Cart)= 0.00036331 RMS(Int)= 0.00012985 Iteration 2 RMS(Cart)= 0.00006279 RMS(Int)= 0.00014017 Iteration 3 RMS(Cart)= 0.00001333 RMS(Int)= 0.00014481 Iteration 4 RMS(Cart)= 0.00000286 RMS(Int)= 0.00014590 Iteration 5 RMS(Cart)= 0.00000061 RMS(Int)= 0.00014614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68146 0.00994 0.00000 0.02936 0.03290 2.71436 R2 2.68818 0.00013 0.00000 0.00816 0.00816 2.69635 R3 4.53534 0.01516 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.00826 0.00000 0.00000 0.00000 4.62544 R5 2.81492 0.00063 0.00000 -0.00313 -0.00444 2.81049 R6 2.81554 -0.00107 0.00000 -0.01387 -0.01554 2.80000 R7 2.52787 -0.00094 0.00000 0.00287 0.00287 2.53073 R8 2.80462 0.00109 0.00000 -0.01358 -0.01421 2.79041 R9 2.52292 -0.00022 0.00000 0.00405 0.00405 2.52697 R10 2.06410 0.00009 0.00000 -0.00198 -0.00198 2.06212 R11 2.53523 0.02205 0.00000 0.07362 0.07329 2.60851 R12 2.05157 0.00029 0.00000 0.00487 0.00487 2.05644 R13 2.54845 0.00625 0.00000 0.00410 0.00293 2.55138 R14 2.06225 0.00072 0.00000 -0.00153 -0.00153 2.06072 R15 2.75952 0.00020 0.00000 -0.02182 -0.02353 2.73600 R16 2.05458 0.00045 0.00000 0.00155 0.00155 2.05613 R17 2.04388 -0.00006 0.00000 -0.00078 -0.00078 2.04311 R18 2.03948 -0.00011 0.00000 -0.00163 -0.00163 2.03785 R19 2.04142 0.00012 0.00000 0.00028 0.00028 2.04170 R20 2.04217 0.00010 0.00000 0.00071 0.00071 2.04288 A1 2.29727 0.00096 0.00000 -0.04874 -0.04307 2.25420 A2 1.75167 -0.00330 0.00000 -0.03381 -0.05289 1.69878 A3 1.79999 0.00192 0.00000 0.03455 0.03596 1.83595 A4 1.95874 0.00118 0.00000 -0.02417 -0.05050 1.90825 A5 1.97171 -0.00028 0.00000 0.01809 0.01768 1.98939 A6 2.15311 0.00009 0.00000 -0.00897 -0.00904 2.14407 A7 2.15787 0.00019 0.00000 -0.00807 -0.00814 2.14972 A8 1.95851 0.00374 0.00000 0.02414 0.01515 1.97366 A9 2.16013 -0.00193 0.00000 0.00029 0.00406 2.16420 A10 2.14458 -0.00160 0.00000 -0.00901 -0.00654 2.13804 A11 1.51207 0.00006 0.00000 0.02410 0.01803 1.53010 A12 1.81039 -0.00015 0.00000 -0.01918 -0.01207 1.79832 A13 1.53571 0.00062 0.00000 0.03115 0.02766 1.56338 A14 2.01851 0.00054 0.00000 -0.02519 -0.02481 1.99371 A15 2.10669 -0.00021 0.00000 0.01608 0.01575 2.12244 A16 2.14587 -0.00042 0.00000 0.00336 0.00304 2.14890 A17 1.70161 -0.00259 0.00000 -0.16343 -0.17206 1.52955 A18 1.62375 -0.00014 0.00000 0.02077 0.03089 1.65465 A19 1.45326 0.00274 0.00000 0.16760 0.16331 1.61657 A20 2.07938 -0.00145 0.00000 -0.01387 -0.01448 2.06491 A21 2.04458 0.00179 0.00000 0.03077 0.03604 2.08062 A22 2.15698 -0.00034 0.00000 -0.01918 -0.02409 2.13289 A23 2.13141 0.00143 0.00000 0.00270 0.00434 2.13575 A24 2.09635 -0.00214 0.00000 -0.02250 -0.02579 2.07055 A25 2.05035 0.00075 0.00000 0.01873 0.01993 2.07028 A26 2.08474 -0.00114 0.00000 0.00182 0.00006 2.08481 A27 2.14162 0.00011 0.00000 -0.00857 -0.00797 2.13365 A28 2.04682 0.00116 0.00000 0.01200 0.01207 2.05889 A29 2.14141 0.00019 0.00000 0.00137 0.00132 2.14273 A30 2.16469 -0.00009 0.00000 -0.00142 -0.00146 2.16323 A31 1.97698 -0.00010 0.00000 0.00028 0.00024 1.97722 A32 2.15392 -0.00003 0.00000 0.00104 0.00103 2.15495 A33 2.14948 0.00002 0.00000 -0.00119 -0.00120 2.14828 A34 1.97967 0.00001 0.00000 0.00027 0.00026 1.97992 D1 -1.89253 0.00089 0.00000 0.33526 0.33457 -1.55795 D2 0.16922 0.00077 0.00000 0.31651 0.30539 0.47461 D3 0.93248 -0.00010 0.00000 -0.25032 -0.24858 0.68390 D4 2.95004 0.00045 0.00000 -0.27143 -0.27048 2.67956 D5 -1.17800 0.00017 0.00000 -0.26184 -0.26141 -1.43941 D6 -2.95269 0.00021 0.00000 -0.30677 -0.30786 3.02263 D7 -0.93514 0.00077 0.00000 -0.32789 -0.32976 -1.26490 D8 1.22001 0.00049 0.00000 -0.31830 -0.32070 0.89931 D9 -1.13418 0.00003 0.00000 -0.38828 -0.38017 -1.51435 D10 3.05599 0.00188 0.00000 -0.35559 -0.35048 2.70551 D11 0.90098 0.00225 0.00000 -0.33162 -0.33581 0.56517 D12 0.72310 -0.00161 0.00000 -0.13282 -0.13494 0.58816 D13 -2.21004 -0.00254 0.00000 -0.21139 -0.21648 -2.42652 D14 -2.38580 -0.00162 0.00000 -0.16716 -0.16623 -2.55203 D15 0.96424 -0.00255 0.00000 -0.24573 -0.24777 0.71647 D16 -1.72484 0.00073 0.00000 0.08004 0.08805 -1.63678 D17 2.74984 0.00083 0.00000 0.09119 0.09447 2.84431 D18 -0.22990 0.00151 0.00000 0.12920 0.13013 -0.09977 D19 1.38396 0.00073 0.00000 0.11448 0.11944 1.50341 D20 -0.42454 0.00084 0.00000 0.12562 0.12586 -0.29869 D21 2.87891 0.00152 0.00000 0.16364 0.16151 3.04042 D22 -0.00377 -0.00009 0.00000 0.02712 0.02520 0.02143 D23 -3.12916 -0.00015 0.00000 0.00791 0.00600 -3.12316 D24 -3.10921 -0.00009 0.00000 -0.01134 -0.00942 -3.11864 D25 0.04858 -0.00015 0.00000 -0.03054 -0.02863 0.01996 D26 0.70181 0.00267 0.00000 0.17126 0.15702 0.85882 D27 2.40748 0.00070 0.00000 0.09768 0.09519 2.50267 D28 -0.80348 0.00071 0.00000 0.06174 0.06211 -0.74137 D29 -2.64609 0.00353 0.00000 0.25025 0.23858 -2.40751 D30 -0.94042 0.00157 0.00000 0.17667 0.17675 -0.76367 D31 2.13181 0.00158 0.00000 0.14073 0.14367 2.27548 D32 3.06472 0.00079 0.00000 0.04775 0.04822 3.11294 D33 -0.09444 0.00060 0.00000 0.05688 0.05736 -0.03708 D34 0.15328 -0.00084 0.00000 -0.04295 -0.04342 0.10985 D35 -3.00588 -0.00103 0.00000 -0.03382 -0.03429 -3.04017 D36 -1.79385 0.00007 0.00000 -0.00173 -0.00763 -1.80148 D37 1.23689 0.00054 0.00000 -0.01221 -0.02181 1.21507 D38 3.00781 -0.00039 0.00000 -0.04709 -0.04453 2.96327 D39 -0.24465 0.00008 0.00000 -0.05758 -0.05872 -0.30336 D40 0.04020 0.00024 0.00000 -0.00366 -0.00320 0.03701 D41 3.07094 0.00072 0.00000 -0.01415 -0.01738 3.05356 D42 -1.31298 -0.00041 0.00000 0.10734 0.11643 -1.19655 D43 1.67287 0.00068 0.00000 0.14904 0.15387 1.82674 D44 0.34498 -0.00207 0.00000 0.00555 0.00759 0.35257 D45 -2.95235 -0.00099 0.00000 0.04725 0.04503 -2.90733 D46 -2.86935 -0.00211 0.00000 -0.03178 -0.02629 -2.89564 D47 0.11650 -0.00103 0.00000 0.00992 0.01115 0.12766 D48 0.19561 -0.00016 0.00000 -0.01391 -0.01365 0.18196 D49 -2.79860 -0.00110 0.00000 -0.05161 -0.04777 -2.84637 D50 -3.05179 0.00035 0.00000 -0.02477 -0.02813 -3.07992 D51 0.23718 -0.00060 0.00000 -0.06247 -0.06225 0.17493 Item Value Threshold Converged? Maximum Force 0.021923 0.000450 NO RMS Force 0.002725 0.000300 NO Maximum Displacement 0.852412 0.001800 NO RMS Displacement 0.160047 0.001200 NO Predicted change in Energy=-4.356010D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.413517 0.632985 -0.533227 2 8 0 -0.613721 -0.318828 -1.252644 3 8 0 -2.698344 0.462088 0.063349 4 6 0 1.203583 0.916566 0.324940 5 6 0 1.803444 -0.435221 0.167653 6 6 0 0.092881 0.972392 1.304046 7 1 0 -0.155208 1.979559 1.642935 8 6 0 0.820337 -1.526261 0.321113 9 1 0 0.924944 -2.407575 -0.308627 10 6 0 -0.399596 -0.168435 1.905202 11 1 0 -1.098797 -0.132450 2.741254 12 6 0 -0.096706 -1.452702 1.309283 13 1 0 -0.700147 -2.308016 1.606204 14 6 0 1.630795 1.985013 -0.360178 15 1 0 2.428269 1.932721 -1.088339 16 1 0 1.220033 2.975796 -0.248204 17 6 0 3.116264 -0.661937 0.052534 18 1 0 3.544850 -1.649781 -0.035715 19 1 0 3.852228 0.129621 0.031262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.436378 0.000000 3 O 1.426846 2.585985 0.000000 4 C 2.768769 2.705099 3.937006 0.000000 5 C 3.461377 2.805971 4.591528 1.487245 0.000000 6 C 2.400000 2.950118 3.096882 1.481696 2.489737 7 H 2.851715 3.725210 3.356389 2.171032 3.441502 8 C 3.222164 2.447678 4.049826 2.472710 1.476623 9 H 3.842376 2.760711 4.636976 3.395432 2.211060 10 C 2.759754 3.168668 3.012345 2.498927 2.818446 11 H 3.377449 4.027562 3.175405 3.498565 3.890770 12 C 3.078786 2.848937 3.462267 2.876302 2.439089 13 H 3.706150 3.483870 3.747889 3.957746 3.441621 14 C 3.335530 3.337968 4.608700 1.339207 2.483132 15 H 4.093505 3.788162 5.456309 2.128329 2.752285 16 H 3.536324 3.902063 4.665777 2.137568 3.485447 17 C 4.747510 3.966610 5.922264 2.494840 1.337217 18 H 5.481235 4.532776 6.591454 3.492526 2.132841 19 H 5.319783 4.668428 6.559082 2.778642 2.129593 6 7 8 9 10 6 C 0.000000 7 H 1.091228 0.000000 8 C 2.781837 3.871650 0.000000 9 H 3.836304 4.921612 1.088223 0.000000 10 C 1.380365 2.177702 2.416871 3.416020 0.000000 11 H 2.169410 2.560712 3.388638 4.309698 1.090486 12 C 2.432500 3.448936 1.350133 2.138501 1.447828 13 H 3.388403 4.322223 2.138802 2.513446 2.181179 14 C 2.481979 2.683710 3.667429 4.449237 3.727166 15 H 3.478473 3.759841 4.066516 4.658982 4.623090 16 H 2.773730 2.541689 4.555480 5.391792 4.140838 17 C 3.657617 4.495487 2.467887 2.824813 4.004646 18 H 4.537272 5.447972 2.750554 2.740919 4.638986 19 H 4.057454 4.698862 3.466744 3.888686 4.656017 11 12 13 14 15 11 H 0.000000 12 C 2.190386 0.000000 13 H 2.486031 1.088056 0.000000 14 C 4.642542 4.193953 5.265933 0.000000 15 H 5.600974 4.856458 5.918733 1.081165 0.000000 16 H 4.896430 4.875568 5.919848 1.078386 1.803792 17 C 5.027554 3.539478 4.437167 3.063216 2.916707 18 H 5.619368 3.887002 4.598822 4.120753 3.897319 19 H 5.650255 4.441977 5.398762 2.920697 2.555844 16 17 18 19 16 H 0.000000 17 C 4.113301 0.000000 18 H 5.181302 1.080421 0.000000 19 H 3.886807 1.081046 1.806997 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 16 0 -1.619101 0.549914 -0.446292 2 8 0 -0.731618 0.127561 -1.493753 3 8 0 -2.835583 -0.047837 -0.000473 4 6 0 0.972761 0.822399 0.488633 5 6 0 1.746870 -0.226758 -0.226854 6 6 0 -0.083843 0.288783 1.379850 7 1 0 -0.452743 1.004971 2.115896 8 6 0 0.934889 -1.410561 -0.572849 9 1 0 1.129592 -1.911256 -1.519224 10 6 0 -0.381022 -1.058504 1.423573 11 1 0 -1.035163 -1.487718 2.183200 12 6 0 0.067775 -1.903611 0.337028 13 1 0 -0.394429 -2.882518 0.227608 14 6 0 1.211262 2.131446 0.337009 15 1 0 1.970325 2.514469 -0.330849 16 1 0 0.672297 2.906110 0.858860 17 6 0 3.070962 -0.185467 -0.409132 18 1 0 3.628343 -0.965030 -0.908047 19 1 0 3.687080 0.638196 -0.076510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6770446 0.9018592 0.7983514 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 345.4975892833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998407 -0.044304 0.010357 0.033354 Ang= -6.47 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) = 0.612321805175E-02 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.007216077 -0.004519028 -0.010854195 2 8 -0.007005729 0.002506886 -0.000526803 3 8 0.001077215 0.001867864 -0.001429798 4 6 0.002132350 -0.000064075 0.002133114 5 6 -0.001897063 0.001954899 -0.000377518 6 6 0.001619973 -0.010667804 0.016763138 7 1 -0.002865868 -0.002300190 0.002713955 8 6 0.008316066 -0.009115657 0.001744705 9 1 0.002595695 -0.000489302 -0.000020931 10 6 0.008081223 0.020175519 -0.008995479 11 1 0.000498561 0.000979698 -0.001254490 12 6 -0.004776750 -0.001663100 0.002550836 13 1 -0.000943152 -0.000018005 -0.000467453 14 6 0.000984417 0.000668343 0.001380614 15 1 0.000094027 0.000245673 0.000148306 16 1 0.000036164 0.000132343 -0.000078008 17 6 -0.000678880 0.000421588 -0.003516233 18 1 -0.000069500 0.000135596 0.000219443 19 1 0.000017330 -0.000251246 -0.000133203 ------------------------------------------------------------------- Cartesian Forces: Max 0.020175519 RMS 0.005053623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019792777 RMS 0.002811069 Search for a saddle point. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00036 0.00369 0.00941 0.01107 0.01557 Eigenvalues --- 0.01767 0.01805 0.01918 0.02026 0.02330 Eigenvalues --- 0.02410 0.02769 0.03234 0.03660 0.04206 Eigenvalues --- 0.04360 0.04574 0.05109 0.06124 0.07082 Eigenvalues --- 0.08182 0.08477 0.08638 0.09865 0.10059 Eigenvalues --- 0.10568 0.10861 0.11590 0.12920 0.13920 Eigenvalues --- 0.16002 0.24335 0.25256 0.26101 0.26838 Eigenvalues --- 0.26917 0.27327 0.27847 0.27972 0.29058 Eigenvalues --- 0.31671 0.32244 0.36283 0.41836 0.47898 Eigenvalues --- 0.50404 0.64545 0.77081 0.791841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D11 D10 D9 D8 D6 1 0.32299 0.30904 0.30880 0.30546 0.29580 D2 D1 D7 D5 D3 1 -0.29473 -0.28458 0.28189 0.27183 0.26217 RFO step: Lambda0=2.862109742D-03 Lambda=-5.19239447D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.979 Iteration 1 RMS(Cart)= 0.11255329 RMS(Int)= 0.02907437 Iteration 2 RMS(Cart)= 0.03351386 RMS(Int)= 0.00486881 Iteration 3 RMS(Cart)= 0.00127259 RMS(Int)= 0.00470359 Iteration 4 RMS(Cart)= 0.00000469 RMS(Int)= 0.00470359 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00470359 Iteration 1 RMS(Cart)= 0.00008014 RMS(Int)= 0.00001326 Iteration 2 RMS(Cart)= 0.00000289 RMS(Int)= 0.00001357 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00001365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71436 -0.00260 0.00000 -0.04381 -0.04111 2.67325 R2 2.69635 -0.00179 0.00000 -0.00317 -0.00317 2.69318 R3 4.53534 0.01285 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.00617 0.00000 0.00000 0.00000 4.62544 R5 2.81049 0.00042 0.00000 -0.00084 -0.00383 2.80666 R6 2.80000 0.00121 0.00000 -0.00017 -0.00285 2.79715 R7 2.53073 0.00045 0.00000 0.00289 0.00289 2.53363 R8 2.79041 0.00154 0.00000 0.00986 0.00974 2.80015 R9 2.52697 -0.00047 0.00000 0.00172 0.00172 2.52870 R10 2.06212 -0.00063 0.00000 0.00498 0.00498 2.06710 R11 2.60851 -0.01979 0.00000 -0.09710 -0.09665 2.51186 R12 2.05644 0.00066 0.00000 -0.00013 -0.00013 2.05631 R13 2.55138 0.00494 0.00000 -0.00541 -0.00509 2.54630 R14 2.06072 -0.00125 0.00000 0.00429 0.00429 2.06501 R15 2.73600 0.00493 0.00000 0.01746 0.01820 2.75420 R16 2.05613 0.00041 0.00000 0.00006 0.00006 2.05619 R17 2.04311 -0.00004 0.00000 -0.00021 -0.00021 2.04290 R18 2.03785 0.00010 0.00000 -0.00046 -0.00046 2.03739 R19 2.04170 -0.00017 0.00000 -0.00133 -0.00133 2.04037 R20 2.04288 -0.00017 0.00000 -0.00201 -0.00201 2.04087 A1 2.25420 0.00024 0.00000 -0.00375 0.00122 2.25542 A2 1.69878 -0.00104 0.00000 -0.09352 -0.11296 1.58582 A3 1.83595 0.00032 0.00000 0.07946 0.08062 1.91657 A4 1.90825 0.00204 0.00000 -0.01657 -0.04143 1.86682 A5 1.98939 0.00056 0.00000 0.01658 0.01659 2.00598 A6 2.14407 0.00042 0.00000 0.00414 0.00404 2.14811 A7 2.14972 -0.00098 0.00000 -0.02073 -0.02078 2.12894 A8 1.97366 0.00075 0.00000 0.02658 0.02212 1.99578 A9 2.16420 -0.00053 0.00000 -0.01120 -0.00860 2.15559 A10 2.13804 -0.00025 0.00000 -0.01233 -0.01059 2.12745 A11 1.53010 0.00041 0.00000 0.06210 0.05386 1.58396 A12 1.79832 0.00074 0.00000 0.02870 0.03194 1.83027 A13 1.56338 -0.00079 0.00000 -0.10126 -0.10279 1.46059 A14 1.99371 0.00149 0.00000 0.04430 0.04253 2.03624 A15 2.12244 0.00087 0.00000 0.00548 0.00612 2.12856 A16 2.14890 -0.00238 0.00000 -0.04538 -0.04424 2.10466 A17 1.52955 0.00105 0.00000 -0.14057 -0.14023 1.38932 A18 1.65465 0.00056 0.00000 0.09528 0.10159 1.75623 A19 1.61657 -0.00308 0.00000 0.01225 0.00307 1.61964 A20 2.06491 0.00021 0.00000 -0.01150 -0.01001 2.05490 A21 2.08062 -0.00325 0.00000 0.00479 0.00441 2.08502 A22 2.13289 0.00318 0.00000 0.00963 0.00820 2.14109 A23 2.13575 -0.00338 0.00000 -0.00579 -0.00430 2.13145 A24 2.07055 0.00478 0.00000 0.03193 0.02931 2.09987 A25 2.07028 -0.00137 0.00000 -0.02781 -0.02704 2.04324 A26 2.08481 -0.00203 0.00000 0.00004 -0.00123 2.08357 A27 2.13365 0.00106 0.00000 0.00784 0.00833 2.14198 A28 2.05889 0.00091 0.00000 -0.00864 -0.00824 2.05065 A29 2.14273 0.00020 0.00000 0.00255 0.00255 2.14529 A30 2.16323 0.00003 0.00000 0.00000 0.00000 2.16323 A31 1.97722 -0.00022 0.00000 -0.00256 -0.00256 1.97466 A32 2.15495 -0.00016 0.00000 -0.00103 -0.00104 2.15391 A33 2.14828 0.00028 0.00000 0.00546 0.00546 2.15374 A34 1.97992 -0.00012 0.00000 -0.00439 -0.00439 1.97553 D1 -1.55795 -0.00128 0.00000 0.28437 0.28404 -1.27391 D2 0.47461 -0.00171 0.00000 0.30263 0.28885 0.76346 D3 0.68390 0.00109 0.00000 -0.26116 -0.25590 0.42800 D4 2.67956 0.00276 0.00000 -0.19924 -0.19385 2.48571 D5 -1.43941 0.00019 0.00000 -0.26985 -0.26328 -1.70270 D6 3.02263 0.00098 0.00000 -0.27725 -0.27926 2.74337 D7 -1.26490 0.00265 0.00000 -0.21534 -0.21721 -1.48211 D8 0.89931 0.00008 0.00000 -0.28594 -0.28664 0.61267 D9 -1.51435 0.00136 0.00000 -0.33594 -0.33919 -1.85353 D10 2.70551 0.00107 0.00000 -0.31394 -0.31008 2.39543 D11 0.56517 -0.00179 0.00000 -0.33555 -0.33386 0.23131 D12 0.58816 -0.00152 0.00000 -0.10648 -0.10866 0.47951 D13 -2.42652 -0.00122 0.00000 -0.13230 -0.13685 -2.56336 D14 -2.55203 -0.00131 0.00000 -0.09316 -0.09195 -2.64398 D15 0.71647 -0.00100 0.00000 -0.11897 -0.12014 0.59634 D16 -1.63678 0.00162 0.00000 0.11439 0.12249 -1.51430 D17 2.84431 0.00052 0.00000 0.05190 0.05564 2.89994 D18 -0.09977 0.00089 0.00000 0.03332 0.03454 -0.06523 D19 1.50341 0.00140 0.00000 0.10104 0.10600 1.60941 D20 -0.29869 0.00030 0.00000 0.03855 0.03915 -0.25954 D21 3.04042 0.00068 0.00000 0.01997 0.01805 3.05847 D22 0.02143 -0.00030 0.00000 -0.00935 -0.01102 0.01041 D23 -3.12316 -0.00012 0.00000 -0.01268 -0.01434 -3.13750 D24 -3.11864 -0.00007 0.00000 0.00515 0.00682 -3.11182 D25 0.01996 0.00011 0.00000 0.00183 0.00349 0.02345 D26 0.85882 0.00079 0.00000 0.05950 0.04741 0.90624 D27 2.50267 0.00199 0.00000 0.09225 0.08992 2.59259 D28 -0.74137 0.00366 0.00000 0.12405 0.12347 -0.61790 D29 -2.40751 0.00047 0.00000 0.08491 0.07521 -2.33231 D30 -0.76367 0.00166 0.00000 0.11766 0.11772 -0.64595 D31 2.27548 0.00333 0.00000 0.14946 0.15127 2.42674 D32 3.11294 -0.00031 0.00000 0.01570 0.01654 3.12948 D33 -0.03708 -0.00024 0.00000 0.02125 0.02209 -0.01499 D34 0.10985 -0.00004 0.00000 -0.01517 -0.01601 0.09385 D35 -3.04017 0.00003 0.00000 -0.00962 -0.01046 -3.05062 D36 -1.80148 -0.00002 0.00000 0.06982 0.06114 -1.74033 D37 1.21507 0.00020 0.00000 0.05218 0.04118 1.25625 D38 2.96327 0.00002 0.00000 0.05952 0.06222 3.02550 D39 -0.30336 0.00023 0.00000 0.04188 0.04226 -0.26110 D40 0.03701 -0.00006 0.00000 0.02837 0.03011 0.06711 D41 3.05356 0.00015 0.00000 0.01073 0.01014 3.06370 D42 -1.19655 -0.00031 0.00000 0.11220 0.11845 -1.07810 D43 1.82674 -0.00077 0.00000 0.10400 0.10679 1.93353 D44 0.35257 -0.00094 0.00000 -0.04192 -0.04078 0.31179 D45 -2.90733 -0.00140 0.00000 -0.05012 -0.05244 -2.95977 D46 -2.89564 0.00060 0.00000 -0.01013 -0.00661 -2.90225 D47 0.12766 0.00014 0.00000 -0.01833 -0.01828 0.10938 D48 0.18196 -0.00058 0.00000 -0.03950 -0.04139 0.14058 D49 -2.84637 -0.00016 0.00000 -0.03273 -0.03142 -2.87779 D50 -3.07992 -0.00054 0.00000 -0.05507 -0.05897 -3.13889 D51 0.17493 -0.00012 0.00000 -0.04830 -0.04901 0.12593 Item Value Threshold Converged? Maximum Force 0.019895 0.000450 NO RMS Force 0.002449 0.000300 NO Maximum Displacement 0.898194 0.001800 NO RMS Displacement 0.135858 0.001200 NO Predicted change in Energy=-7.741273D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.449996 0.520861 -0.477027 2 8 0 -0.431180 -0.132736 -1.209139 3 8 0 -2.655848 -0.013216 0.063143 4 6 0 1.229926 0.927659 0.357859 5 6 0 1.782855 -0.436971 0.163112 6 6 0 0.089508 1.010594 1.297821 7 1 0 -0.189821 2.009981 1.643855 8 6 0 0.804274 -1.528914 0.376885 9 1 0 0.924663 -2.438563 -0.208031 10 6 0 -0.440317 -0.071928 1.858402 11 1 0 -1.209761 -0.008346 2.631727 12 6 0 -0.139009 -1.396350 1.329903 13 1 0 -0.775861 -2.220084 1.645845 14 6 0 1.704544 2.007367 -0.279749 15 1 0 2.518801 1.959914 -0.989266 16 1 0 1.316420 3.004332 -0.146311 17 6 0 3.077466 -0.683238 -0.069101 18 1 0 3.479556 -1.676741 -0.199714 19 1 0 3.825374 0.091917 -0.147374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.414625 0.000000 3 O 1.425167 2.565567 0.000000 4 C 2.836283 2.517776 4.008909 0.000000 5 C 3.431989 2.622515 4.460006 1.485218 0.000000 6 C 2.400000 2.804134 3.179560 1.480189 2.500087 7 H 2.881607 3.576180 3.559953 2.200202 3.474424 8 C 3.164250 2.447679 3.790543 2.493249 1.481776 9 H 3.803886 2.856110 4.333117 3.427078 2.209210 10 C 2.612485 3.068157 2.852189 2.457746 2.819532 11 H 3.162613 3.920958 2.947679 3.463908 3.903016 12 C 2.942682 2.851108 3.138824 2.867032 2.444457 13 H 3.531830 3.553416 3.302963 3.948465 3.453262 14 C 3.492813 3.163088 4.818024 1.340737 2.485366 15 H 4.252600 3.623523 5.637180 2.131078 2.759465 16 H 3.732300 3.744985 4.992833 2.138747 3.486527 17 C 4.702570 3.730058 5.773847 2.488108 1.338128 18 H 5.404335 4.323973 6.362357 3.486347 2.132478 19 H 5.303036 4.392729 6.485492 2.773098 2.132606 6 7 8 9 10 6 C 0.000000 7 H 1.093864 0.000000 8 C 2.794300 3.888086 0.000000 9 H 3.855095 4.945816 1.088155 0.000000 10 C 1.329218 2.107872 2.422128 3.425533 0.000000 11 H 2.122651 2.467755 3.384195 4.304178 1.092757 12 C 2.417980 3.421146 1.347442 2.140758 1.457460 13 H 3.362628 4.270468 2.141216 2.525148 2.184569 14 C 2.467919 2.699792 3.707686 4.514382 3.673634 15 H 3.468925 3.777891 4.120423 4.743226 4.581918 16 H 2.750604 2.542084 4.591987 5.457324 4.070427 17 C 3.696678 4.567582 2.466064 2.781192 4.057556 18 H 4.577860 5.518604 2.740703 2.666068 4.709211 19 H 4.109653 4.796796 3.468283 3.849823 4.716577 11 12 13 14 15 11 H 0.000000 12 C 2.183532 0.000000 13 H 2.460084 1.088089 0.000000 14 C 4.586171 4.192250 5.266086 0.000000 15 H 5.557681 4.868984 5.938939 1.081055 0.000000 16 H 4.814075 4.864513 5.906267 1.078140 1.801972 17 C 5.111777 3.579309 4.488994 3.027976 2.853955 18 H 5.726281 3.938573 4.670106 4.090198 3.843397 19 H 5.752047 4.484821 5.452738 2.860837 2.430088 16 17 18 19 16 H 0.000000 17 C 4.087225 0.000000 18 H 5.156981 1.079715 0.000000 19 H 3.844087 1.079981 1.802909 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 16 0 -1.587079 0.611773 -0.479744 2 8 0 -0.545302 0.320732 -1.391423 3 8 0 -2.771656 -0.128998 -0.198434 4 6 0 1.076611 0.764603 0.482496 5 6 0 1.679856 -0.403955 -0.207749 6 6 0 -0.065203 0.444925 1.368513 7 1 0 -0.381274 1.227930 2.063884 8 6 0 0.742881 -1.528772 -0.436932 9 1 0 0.896546 -2.143722 -1.321412 10 6 0 -0.553753 -0.787104 1.469734 11 1 0 -1.324290 -1.048523 2.199152 12 6 0 -0.203774 -1.800643 0.482595 13 1 0 -0.809161 -2.704322 0.454163 14 6 0 1.510022 2.021326 0.308208 15 1 0 2.324800 2.275014 -0.355463 16 1 0 1.085119 2.878952 0.804516 17 6 0 2.982526 -0.498415 -0.498807 18 1 0 3.421260 -1.353424 -0.991003 19 1 0 3.700932 0.274056 -0.267419 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7181407 0.9209995 0.8173117 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.0424380780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998613 0.027389 0.008406 0.044170 Ang= 6.04 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) = 0.107391239683E-01 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.021238261 0.005510918 -0.008227395 2 8 0.002295288 -0.007984446 -0.017701029 3 8 -0.002727736 0.002567725 -0.000513031 4 6 0.003697677 0.005728334 -0.000461436 5 6 -0.000364767 -0.001701840 0.000979564 6 6 0.022081704 0.033962795 0.001569240 7 1 0.001177857 0.002001392 -0.001552177 8 6 0.010304746 -0.004026246 0.002272319 9 1 0.002353303 -0.000620751 0.000878106 10 6 -0.014258087 -0.031518132 0.018728016 11 1 0.000116272 -0.000895992 0.002007493 12 6 -0.004448730 -0.002437494 0.002723840 13 1 -0.000142954 -0.000261884 -0.000125495 14 6 0.001531651 0.000002019 0.001711616 15 1 -0.000061106 0.000080769 0.000034108 16 1 -0.000059892 0.000016139 0.000089893 17 6 -0.000300960 -0.000367981 -0.002229390 18 1 0.000032032 -0.000145769 0.000091708 19 1 0.000011962 0.000090443 -0.000275949 ------------------------------------------------------------------- Cartesian Forces: Max 0.033962795 RMS 0.008764149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038370606 RMS 0.005165667 Search for a saddle point. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00712 0.00291 0.00643 0.00952 0.01544 Eigenvalues --- 0.01762 0.01766 0.01917 0.02012 0.02308 Eigenvalues --- 0.02403 0.02763 0.03263 0.03445 0.04132 Eigenvalues --- 0.04357 0.04582 0.04889 0.05978 0.06908 Eigenvalues --- 0.08061 0.08474 0.08635 0.09893 0.10036 Eigenvalues --- 0.10570 0.10861 0.11473 0.13121 0.13921 Eigenvalues --- 0.15993 0.24430 0.25290 0.26184 0.26838 Eigenvalues --- 0.26917 0.27357 0.27886 0.28018 0.30290 Eigenvalues --- 0.31846 0.32688 0.37001 0.44387 0.47906 Eigenvalues --- 0.51044 0.64475 0.77088 0.791801000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D30 D31 D13 D29 D15 1 0.39250 0.38596 -0.27587 0.26070 -0.23575 D27 D28 A18 D39 A17 1 0.21615 0.20961 0.18440 0.16216 -0.15506 RFO step: Lambda0=2.646159748D-03 Lambda=-9.69466135D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09764569 RMS(Int)= 0.00649379 Iteration 2 RMS(Cart)= 0.00685432 RMS(Int)= 0.00200476 Iteration 3 RMS(Cart)= 0.00004173 RMS(Int)= 0.00200447 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00200447 Iteration 1 RMS(Cart)= 0.00003814 RMS(Int)= 0.00000938 Iteration 2 RMS(Cart)= 0.00000428 RMS(Int)= 0.00001004 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00001033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67325 0.01614 0.00000 0.01603 0.01746 2.69072 R2 2.69318 0.00115 0.00000 0.00264 0.00264 2.69582 R3 4.53534 0.02261 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.01256 0.00000 0.00000 0.00000 4.62544 R5 2.80666 0.00470 0.00000 0.00376 0.00303 2.80968 R6 2.79715 0.00378 0.00000 0.00081 -0.00044 2.79671 R7 2.53363 -0.00029 0.00000 -0.00309 -0.00309 2.53054 R8 2.80015 0.00217 0.00000 -0.00269 -0.00234 2.79781 R9 2.52870 0.00025 0.00000 -0.00130 -0.00130 2.52740 R10 2.06710 0.00104 0.00000 -0.00466 -0.00466 2.06244 R11 2.51186 0.03837 0.00000 0.04023 0.04021 2.55207 R12 2.05631 0.00031 0.00000 -0.00255 -0.00255 2.05377 R13 2.54630 0.00852 0.00000 0.00859 0.00842 2.55472 R14 2.06501 0.00129 0.00000 -0.00387 -0.00387 2.06114 R15 2.75420 0.00147 0.00000 -0.00467 -0.00484 2.74936 R16 2.05619 0.00025 0.00000 -0.00165 -0.00165 2.05454 R17 2.04290 -0.00007 0.00000 -0.00026 -0.00026 2.04264 R18 2.03739 0.00005 0.00000 0.00109 0.00109 2.03848 R19 2.04037 0.00013 0.00000 0.00059 0.00059 2.04096 R20 2.04087 0.00009 0.00000 0.00079 0.00079 2.04166 A1 2.25542 0.00118 0.00000 -0.01829 -0.01693 2.23849 A2 1.58582 -0.00263 0.00000 0.08808 0.08108 1.66690 A3 1.91657 0.00139 0.00000 -0.03299 -0.03253 1.88404 A4 1.86682 0.00222 0.00000 0.03268 0.02266 1.88948 A5 2.00598 0.00049 0.00000 -0.00447 -0.00414 2.00184 A6 2.14811 -0.00016 0.00000 0.00030 -0.00021 2.14791 A7 2.12894 -0.00034 0.00000 0.00482 0.00431 2.13325 A8 1.99578 0.00354 0.00000 0.00211 -0.00027 1.99551 A9 2.15559 -0.00120 0.00000 -0.00297 -0.00392 2.15167 A10 2.12745 -0.00232 0.00000 -0.00867 -0.01043 2.11702 A11 1.58396 0.00040 0.00000 0.04287 0.04064 1.62460 A12 1.83027 -0.00012 0.00000 -0.07242 -0.06999 1.76028 A13 1.46059 0.00066 0.00000 0.05624 0.05641 1.51700 A14 2.03624 -0.00159 0.00000 -0.00126 -0.00094 2.03530 A15 2.12856 -0.00235 0.00000 -0.01401 -0.01594 2.11261 A16 2.10466 0.00372 0.00000 0.00966 0.01085 2.11551 A17 1.38932 -0.00049 0.00000 0.12351 0.12420 1.51351 A18 1.75623 -0.00157 0.00000 -0.12576 -0.12287 1.63337 A19 1.61964 0.00388 0.00000 0.00303 0.00082 1.62046 A20 2.05490 -0.00059 0.00000 -0.00207 -0.00029 2.05460 A21 2.08502 0.00251 0.00000 -0.01789 -0.01834 2.06669 A22 2.14109 -0.00203 0.00000 0.02001 0.01876 2.15985 A23 2.13145 0.00372 0.00000 -0.00434 -0.00344 2.12800 A24 2.09987 -0.00544 0.00000 -0.00623 -0.00802 2.09185 A25 2.04324 0.00182 0.00000 0.01287 0.01351 2.05674 A26 2.08357 0.00151 0.00000 -0.00516 -0.00638 2.07719 A27 2.14198 -0.00096 0.00000 -0.00472 -0.00419 2.13779 A28 2.05065 -0.00043 0.00000 0.00893 0.00942 2.06007 A29 2.14529 0.00017 0.00000 0.00167 0.00167 2.14695 A30 2.16323 -0.00018 0.00000 -0.00154 -0.00154 2.16169 A31 1.97466 0.00001 0.00000 -0.00011 -0.00011 1.97454 A32 2.15391 -0.00005 0.00000 0.00102 0.00097 2.15488 A33 2.15374 0.00001 0.00000 -0.00151 -0.00156 2.15217 A34 1.97553 0.00003 0.00000 0.00045 0.00040 1.97593 D1 -1.27391 -0.00201 0.00000 -0.19012 -0.19017 -1.46409 D2 0.76346 -0.00203 0.00000 -0.16164 -0.16718 0.59628 D3 0.42800 0.00144 0.00000 0.12994 0.13301 0.56101 D4 2.48571 -0.00011 0.00000 0.13054 0.13214 2.61785 D5 -1.70270 0.00389 0.00000 0.15233 0.15274 -1.54996 D6 2.74337 0.00193 0.00000 0.14219 0.14317 2.88653 D7 -1.48211 0.00038 0.00000 0.14279 0.14229 -1.33981 D8 0.61267 0.00438 0.00000 0.16459 0.16289 0.77556 D9 -1.85353 0.00303 0.00000 0.22465 0.21968 -1.63385 D10 2.39543 0.00352 0.00000 0.19819 0.20146 2.59689 D11 0.23131 0.00490 0.00000 0.20003 0.19984 0.43115 D12 0.47951 -0.00107 0.00000 0.00168 0.00033 0.47984 D13 -2.56336 -0.00121 0.00000 0.10969 0.10775 -2.45561 D14 -2.64398 -0.00090 0.00000 -0.03831 -0.03827 -2.68225 D15 0.59634 -0.00104 0.00000 0.06970 0.06915 0.66548 D16 -1.51430 0.00077 0.00000 0.00019 0.00320 -1.51110 D17 2.89994 0.00096 0.00000 0.05965 0.06108 2.96102 D18 -0.06523 0.00195 0.00000 0.09433 0.09449 0.02926 D19 1.60941 0.00061 0.00000 0.03964 0.04139 1.65080 D20 -0.25954 0.00080 0.00000 0.09910 0.09927 -0.16026 D21 3.05847 0.00178 0.00000 0.13378 0.13269 -3.09203 D22 0.01041 -0.00008 0.00000 0.02024 0.01961 0.03002 D23 -3.13750 -0.00006 0.00000 0.02412 0.02349 -3.11402 D24 -3.11182 0.00009 0.00000 -0.02240 -0.02176 -3.13359 D25 0.02345 0.00011 0.00000 -0.01852 -0.01789 0.00556 D26 0.90624 0.00260 0.00000 -0.00322 -0.00917 0.89707 D27 2.59259 0.00064 0.00000 -0.08315 -0.08409 2.50850 D28 -0.61790 -0.00112 0.00000 -0.08142 -0.08134 -0.69924 D29 -2.33231 0.00280 0.00000 -0.10894 -0.11383 -2.44614 D30 -0.64595 0.00084 0.00000 -0.18887 -0.18876 -0.83471 D31 2.42674 -0.00093 0.00000 -0.18714 -0.18601 2.24074 D32 3.12948 0.00015 0.00000 -0.05283 -0.05221 3.07727 D33 -0.01499 0.00000 0.00000 -0.07255 -0.07193 -0.08692 D34 0.09385 -0.00032 0.00000 0.06248 0.06186 0.15571 D35 -3.05062 -0.00047 0.00000 0.04276 0.04214 -3.00849 D36 -1.74033 -0.00022 0.00000 -0.04190 -0.04517 -1.78551 D37 1.25625 0.00070 0.00000 -0.02167 -0.02600 1.23025 D38 3.02550 -0.00144 0.00000 -0.13030 -0.12907 2.89643 D39 -0.26110 -0.00052 0.00000 -0.11007 -0.10990 -0.37100 D40 0.06711 0.00014 0.00000 -0.09308 -0.09278 -0.02567 D41 3.06370 0.00106 0.00000 -0.07285 -0.07361 2.99009 D42 -1.07810 -0.00195 0.00000 -0.07727 -0.07483 -1.15292 D43 1.93353 -0.00083 0.00000 -0.08538 -0.08434 1.84920 D44 0.31179 -0.00045 0.00000 0.06741 0.06779 0.37958 D45 -2.95977 0.00067 0.00000 0.05930 0.05828 -2.90148 D46 -2.90225 -0.00223 0.00000 0.06821 0.06981 -2.83244 D47 0.10938 -0.00111 0.00000 0.06010 0.06030 0.16968 D48 0.14058 -0.00011 0.00000 0.02552 0.02469 0.16527 D49 -2.87779 -0.00112 0.00000 0.03416 0.03472 -2.84308 D50 -3.13889 0.00096 0.00000 0.04345 0.04180 -3.09709 D51 0.12593 -0.00006 0.00000 0.05209 0.05183 0.17776 Item Value Threshold Converged? Maximum Force 0.037958 0.000450 NO RMS Force 0.004519 0.000300 NO Maximum Displacement 0.404360 0.001800 NO RMS Displacement 0.097054 0.001200 NO Predicted change in Energy=-4.881906D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.516722 0.521153 -0.497195 2 8 0 -0.645158 -0.313126 -1.253337 3 8 0 -2.752896 0.173890 0.124390 4 6 0 1.224099 0.934409 0.308685 5 6 0 1.781818 -0.429750 0.112082 6 6 0 0.072311 1.003907 1.235412 7 1 0 -0.251339 2.000966 1.539179 8 6 0 0.802466 -1.523023 0.306041 9 1 0 0.883316 -2.394388 -0.338423 10 6 0 -0.384954 -0.101487 1.862192 11 1 0 -1.072846 -0.042817 2.706592 12 6 0 -0.086931 -1.417751 1.318720 13 1 0 -0.684317 -2.259158 1.661075 14 6 0 1.731986 2.023518 -0.282151 15 1 0 2.567949 1.986546 -0.966389 16 1 0 1.353087 3.021902 -0.129539 17 6 0 3.092006 -0.679914 0.014243 18 1 0 3.503644 -1.674777 -0.070964 19 1 0 3.844076 0.095435 -0.007773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.423866 0.000000 3 O 1.426564 2.564737 0.000000 4 C 2.886576 2.736856 4.053251 0.000000 5 C 3.486517 2.787146 4.574731 1.486820 0.000000 6 C 2.400001 2.905721 3.147235 1.479956 2.497931 7 H 2.817421 3.648049 3.405528 2.197402 3.475445 8 C 3.194131 2.447678 3.943743 2.493342 1.480539 9 H 3.779652 2.739517 4.475744 3.408192 2.206821 10 C 2.689849 3.133532 2.950074 2.464857 2.804558 11 H 3.283190 3.992120 3.088251 3.461341 3.876893 12 C 3.016819 2.854347 3.326727 2.876044 2.433997 13 H 3.616788 3.504622 3.544030 3.958520 3.439176 14 C 3.585728 3.471876 4.868322 1.339102 2.485242 15 H 4.364866 3.961678 5.725985 2.130431 2.760360 16 H 3.824228 4.047013 5.003473 2.136891 3.486559 17 C 4.790042 3.963293 5.907960 2.486325 1.337440 18 H 5.496167 4.523788 6.526869 3.485443 2.132670 19 H 5.399900 4.676705 6.598762 2.769170 2.131453 6 7 8 9 10 6 C 0.000000 7 H 1.091398 0.000000 8 C 2.789665 3.879385 0.000000 9 H 3.831853 4.912430 1.086806 0.000000 10 C 1.350496 2.131314 2.419160 3.421785 0.000000 11 H 2.138080 2.492945 3.386805 4.316082 1.090710 12 C 2.428317 3.429760 1.351898 2.154373 1.454898 13 H 3.376576 4.283805 2.142087 2.544357 2.187604 14 C 2.469236 2.692830 3.713210 4.499032 3.687179 15 H 3.470118 3.771798 4.129537 4.735494 4.591338 16 H 2.752413 2.530042 4.598831 5.440635 4.091862 17 C 3.666752 4.548682 2.457228 2.818174 3.979792 18 H 4.544889 5.495775 2.731579 2.730474 4.618823 19 H 4.073947 4.774572 3.459664 3.882608 4.628201 11 12 13 14 15 11 H 0.000000 12 C 2.188300 0.000000 13 H 2.481174 1.087218 0.000000 14 C 4.590142 4.208750 5.287339 0.000000 15 H 5.555582 4.884603 5.958758 1.080917 0.000000 16 H 4.829212 4.886882 5.936910 1.078715 1.802268 17 C 5.000062 3.514499 4.412106 3.040731 2.888994 18 H 5.596639 3.858693 4.569515 4.106185 3.883632 19 H 5.618096 4.416121 5.369869 2.872927 2.474620 16 17 18 19 16 H 0.000000 17 C 4.092426 0.000000 18 H 5.165958 1.080027 0.000000 19 H 3.845005 1.080398 1.803757 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 16 0 -1.651222 0.549651 -0.476638 2 8 0 -0.755226 0.089016 -1.482820 3 8 0 -2.846277 -0.071534 -0.006471 4 6 0 1.083439 0.833242 0.402868 5 6 0 1.713545 -0.338027 -0.261760 6 6 0 -0.042677 0.501099 1.303876 7 1 0 -0.414703 1.306907 1.939029 8 6 0 0.805582 -1.491452 -0.454655 9 1 0 0.917990 -2.076864 -1.363393 10 6 0 -0.416223 -0.780473 1.508515 11 1 0 -1.081221 -1.064038 2.325226 12 6 0 -0.058252 -1.803053 0.537476 13 1 0 -0.595346 -2.747823 0.568803 14 6 0 1.509505 2.090353 0.225854 15 1 0 2.325709 2.348064 -0.434281 16 1 0 1.077822 2.946427 0.720236 17 6 0 3.032620 -0.453062 -0.450318 18 1 0 3.498750 -1.327180 -0.880548 19 1 0 3.737338 0.328463 -0.205671 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7073148 0.8824684 0.7898991 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 345.4744248152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999547 0.021122 -0.016302 -0.013945 Ang= 3.45 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) = 0.732035842350E-02 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.013113847 0.001313621 -0.008221750 2 8 0.000178036 -0.003918166 -0.007790578 3 8 -0.000715292 0.003012210 -0.000106434 4 6 -0.000336677 0.002584988 -0.002484259 5 6 -0.001467606 0.000348691 0.006467675 6 6 0.012333102 0.012628212 0.006883789 7 1 0.001162818 0.001233477 0.000516116 8 6 0.006451576 -0.002976515 0.001244429 9 1 0.002269962 -0.001861289 0.001935862 10 6 -0.003380309 -0.012012431 0.007906961 11 1 -0.001674583 -0.000557217 -0.000256112 12 6 -0.002222552 -0.000805668 -0.000038430 13 1 -0.000850210 0.000149976 -0.000209964 14 6 0.000735627 0.000707266 -0.000019612 15 1 0.000056866 0.000079837 0.000049555 16 1 -0.000043398 0.000008823 -0.000075308 17 6 0.000517607 0.000181298 -0.005831305 18 1 -0.000015871 -0.000147501 0.000142593 19 1 0.000114751 0.000030389 -0.000113228 ------------------------------------------------------------------- Cartesian Forces: Max 0.013113847 RMS 0.004340310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014617605 RMS 0.002544645 Search for a saddle point. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00181 0.00313 0.00933 0.00946 0.01525 Eigenvalues --- 0.01767 0.01795 0.01916 0.02009 0.02337 Eigenvalues --- 0.02433 0.02864 0.03187 0.03450 0.04129 Eigenvalues --- 0.04352 0.04583 0.04953 0.06000 0.06982 Eigenvalues --- 0.08306 0.08480 0.08645 0.09869 0.10056 Eigenvalues --- 0.10573 0.10866 0.11657 0.13250 0.13897 Eigenvalues --- 0.16065 0.24457 0.25304 0.26217 0.26838 Eigenvalues --- 0.26917 0.27400 0.27893 0.28033 0.30792 Eigenvalues --- 0.32062 0.33315 0.37263 0.45852 0.47938 Eigenvalues --- 0.52053 0.65342 0.77128 0.792391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D15 D14 D13 D20 D12 1 0.36716 0.34880 0.27394 -0.26846 0.25559 D31 D21 D28 D19 D29 1 -0.24795 -0.23382 -0.22799 -0.20782 -0.20458 RFO step: Lambda0=3.729551488D-03 Lambda=-6.02956540D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14210367 RMS(Int)= 0.01977078 Iteration 2 RMS(Cart)= 0.03105873 RMS(Int)= 0.00275926 Iteration 3 RMS(Cart)= 0.00063852 RMS(Int)= 0.00273486 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00273486 Iteration 1 RMS(Cart)= 0.00018397 RMS(Int)= 0.00007165 Iteration 2 RMS(Cart)= 0.00003494 RMS(Int)= 0.00007740 Iteration 3 RMS(Cart)= 0.00000742 RMS(Int)= 0.00007997 Iteration 4 RMS(Cart)= 0.00000159 RMS(Int)= 0.00008058 Iteration 5 RMS(Cart)= 0.00000034 RMS(Int)= 0.00008071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69072 0.00771 0.00000 0.00196 0.00421 2.69493 R2 2.69582 -0.00016 0.00000 -0.00217 -0.00217 2.69364 R3 4.53534 0.01441 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.00725 0.00000 0.00000 0.00000 4.62544 R5 2.80968 0.00195 0.00000 0.00153 0.00060 2.81028 R6 2.79671 0.00174 0.00000 0.00281 0.00070 2.79741 R7 2.53054 0.00095 0.00000 -0.00240 -0.00240 2.52814 R8 2.79781 0.00123 0.00000 0.00459 0.00528 2.80309 R9 2.52740 0.00102 0.00000 -0.00364 -0.00364 2.52376 R10 2.06244 0.00093 0.00000 0.00262 0.00262 2.06506 R11 2.55207 0.01462 0.00000 0.00216 0.00240 2.55447 R12 2.05377 0.00051 0.00000 0.00014 0.00014 2.05390 R13 2.55472 0.00379 0.00000 0.00260 0.00199 2.55671 R14 2.06114 0.00083 0.00000 -0.00050 -0.00050 2.06065 R15 2.74936 0.00120 0.00000 0.00293 0.00236 2.75172 R16 2.05454 0.00028 0.00000 0.00003 0.00003 2.05457 R17 2.04264 0.00001 0.00000 0.00054 0.00054 2.04318 R18 2.03848 0.00001 0.00000 0.00001 0.00001 2.03848 R19 2.04096 0.00012 0.00000 0.00044 0.00044 2.04140 R20 2.04166 0.00010 0.00000 0.00085 0.00085 2.04250 A1 2.23849 0.00167 0.00000 0.00466 0.00887 2.24736 A2 1.66690 -0.00224 0.00000 0.05113 0.04276 1.70966 A3 1.88404 0.00013 0.00000 -0.04098 -0.04119 1.84285 A4 1.88948 0.00174 0.00000 0.05412 0.04273 1.93221 A5 2.00184 0.00014 0.00000 -0.02926 -0.03604 1.96580 A6 2.14791 -0.00015 0.00000 0.00475 0.00590 2.15380 A7 2.13325 0.00001 0.00000 0.02635 0.02739 2.16064 A8 1.99551 0.00179 0.00000 -0.01793 -0.02590 1.96961 A9 2.15167 -0.00110 0.00000 0.00374 0.00760 2.15927 A10 2.11702 -0.00044 0.00000 0.02370 0.02666 2.14369 A11 1.62460 -0.00143 0.00000 -0.04992 -0.05441 1.57019 A12 1.76028 0.00019 0.00000 0.06995 0.07331 1.83359 A13 1.51700 0.00076 0.00000 -0.00360 -0.00337 1.51363 A14 2.03530 -0.00109 0.00000 -0.00026 0.00289 2.03818 A15 2.11261 -0.00058 0.00000 0.00772 0.00496 2.11757 A16 2.11551 0.00177 0.00000 -0.01080 -0.01109 2.10443 A17 1.51351 -0.00146 0.00000 0.12349 0.12023 1.63375 A18 1.63337 -0.00008 0.00000 0.01669 0.02063 1.65400 A19 1.62046 0.00153 0.00000 -0.09475 -0.09809 1.52237 A20 2.05460 0.00000 0.00000 0.01369 0.01290 2.06750 A21 2.06669 0.00094 0.00000 -0.01733 -0.01699 2.04970 A22 2.15985 -0.00094 0.00000 0.00100 0.00073 2.16058 A23 2.12800 0.00160 0.00000 -0.00496 -0.00370 2.12430 A24 2.09185 -0.00200 0.00000 0.00292 0.00035 2.09219 A25 2.05674 0.00042 0.00000 0.00254 0.00371 2.06046 A26 2.07719 0.00080 0.00000 -0.00403 -0.00645 2.07074 A27 2.13779 -0.00014 0.00000 0.00067 0.00188 2.13967 A28 2.06007 -0.00058 0.00000 0.00524 0.00616 2.06623 A29 2.14695 0.00008 0.00000 -0.00363 -0.00370 2.14325 A30 2.16169 -0.00002 0.00000 0.00190 0.00184 2.16353 A31 1.97454 -0.00006 0.00000 0.00177 0.00170 1.97625 A32 2.15488 -0.00015 0.00000 0.00050 0.00048 2.15536 A33 2.15217 0.00015 0.00000 -0.00357 -0.00360 2.14858 A34 1.97593 0.00001 0.00000 0.00330 0.00328 1.97921 D1 -1.46409 -0.00042 0.00000 -0.17633 -0.17798 -1.64207 D2 0.59628 -0.00148 0.00000 -0.18208 -0.18933 0.40694 D3 0.56101 0.00165 0.00000 0.17250 0.17097 0.73198 D4 2.61785 0.00020 0.00000 0.17133 0.17016 2.78800 D5 -1.54996 0.00216 0.00000 0.16335 0.16334 -1.38663 D6 2.88653 0.00240 0.00000 0.18726 0.18513 3.07166 D7 -1.33981 0.00096 0.00000 0.18610 0.18431 -1.15550 D8 0.77556 0.00291 0.00000 0.17811 0.17749 0.95305 D9 -1.63385 0.00090 0.00000 0.24623 0.25136 -1.38249 D10 2.59689 0.00095 0.00000 0.22801 0.22734 2.82423 D11 0.43115 0.00175 0.00000 0.23565 0.23425 0.66540 D12 0.47984 -0.00036 0.00000 0.21026 0.20791 0.68775 D13 -2.45561 -0.00165 0.00000 0.15661 0.15427 -2.30134 D14 -2.68225 -0.00048 0.00000 0.30963 0.30795 -2.37430 D15 0.66548 -0.00177 0.00000 0.25597 0.25431 0.91979 D16 -1.51110 -0.00078 0.00000 -0.16324 -0.15912 -1.67022 D17 2.96102 -0.00005 0.00000 -0.21601 -0.21379 2.74723 D18 0.02926 -0.00078 0.00000 -0.19715 -0.19599 -0.16673 D19 1.65080 -0.00067 0.00000 -0.26140 -0.25933 1.39147 D20 -0.16026 0.00007 0.00000 -0.31418 -0.31400 -0.47426 D21 -3.09203 -0.00066 0.00000 -0.29531 -0.29620 2.89496 D22 0.03002 -0.00001 0.00000 -0.07158 -0.07374 -0.04372 D23 -3.11402 -0.00001 0.00000 -0.04870 -0.05086 3.11831 D24 -3.13359 -0.00013 0.00000 0.03448 0.03664 -3.09695 D25 0.00556 -0.00013 0.00000 0.05736 0.05952 0.06508 D26 0.89707 0.00188 0.00000 -0.14812 -0.15462 0.74245 D27 2.50850 0.00102 0.00000 -0.06510 -0.06600 2.44249 D28 -0.69924 0.00096 0.00000 -0.10771 -0.10717 -0.80642 D29 -2.44614 0.00304 0.00000 -0.09812 -0.10395 -2.55008 D30 -0.83471 0.00219 0.00000 -0.01510 -0.01533 -0.85004 D31 2.24074 0.00213 0.00000 -0.05771 -0.05650 2.18424 D32 3.07727 0.00068 0.00000 0.03101 0.03116 3.10843 D33 -0.08692 0.00072 0.00000 0.04418 0.04434 -0.04258 D34 0.15571 -0.00094 0.00000 -0.02134 -0.02150 0.13421 D35 -3.00849 -0.00090 0.00000 -0.00817 -0.00832 -3.01680 D36 -1.78551 0.00009 0.00000 0.00348 0.00032 -1.78519 D37 1.23025 0.00030 0.00000 0.00843 0.00406 1.23431 D38 2.89643 0.00129 0.00000 0.06421 0.06633 2.96275 D39 -0.37100 0.00149 0.00000 0.06916 0.07006 -0.30094 D40 -0.02567 0.00089 0.00000 0.08254 0.08302 0.05735 D41 2.99009 0.00109 0.00000 0.08749 0.08676 3.07684 D42 -1.15292 -0.00097 0.00000 -0.11796 -0.11301 -1.26594 D43 1.84920 -0.00031 0.00000 -0.10148 -0.09832 1.75088 D44 0.37958 -0.00177 0.00000 -0.02914 -0.02891 0.35068 D45 -2.90148 -0.00111 0.00000 -0.01265 -0.01421 -2.91569 D46 -2.83244 -0.00179 0.00000 -0.07406 -0.07203 -2.90447 D47 0.16968 -0.00113 0.00000 -0.05758 -0.05733 0.11235 D48 0.16527 -0.00015 0.00000 0.04813 0.04808 0.21335 D49 -2.84308 -0.00081 0.00000 0.03271 0.03430 -2.80878 D50 -3.09709 0.00014 0.00000 0.05234 0.05116 -3.04593 D51 0.17776 -0.00052 0.00000 0.03692 0.03738 0.21514 Item Value Threshold Converged? Maximum Force 0.014445 0.000450 NO RMS Force 0.001991 0.000300 NO Maximum Displacement 0.709527 0.001800 NO RMS Displacement 0.166688 0.001200 NO Predicted change in Energy=-1.436685D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.463757 0.656853 -0.450262 2 8 0 -0.756528 -0.331816 -1.195986 3 8 0 -2.727288 0.549356 0.200694 4 6 0 1.237721 0.921241 0.310782 5 6 0 1.841963 -0.431046 0.177405 6 6 0 0.143010 0.960338 1.306495 7 1 0 -0.092462 1.934836 1.741336 8 6 0 0.835910 -1.519598 0.233855 9 1 0 0.949132 -2.364943 -0.439850 10 6 0 -0.353048 -0.173342 1.850533 11 1 0 -1.038742 -0.150065 2.698093 12 6 0 -0.096406 -1.456748 1.212281 13 1 0 -0.739721 -2.296578 1.463088 14 6 0 1.583276 1.961295 -0.456472 15 1 0 2.359267 1.903102 -1.207108 16 1 0 1.136463 2.940252 -0.381415 17 6 0 3.157661 -0.659812 0.191625 18 1 0 3.591915 -1.646644 0.124159 19 1 0 3.893227 0.128855 0.263588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426094 0.000000 3 O 1.425415 2.571201 0.000000 4 C 2.819055 2.795984 3.983932 0.000000 5 C 3.536280 2.940783 4.673306 1.487137 0.000000 6 C 2.400000 2.956559 3.103274 1.480326 2.469258 7 H 2.883885 3.769159 3.351931 2.200738 3.432969 8 C 3.239355 2.447678 4.120443 2.474886 1.483332 9 H 3.866962 2.759460 4.734923 3.383154 2.217681 10 C 2.686365 3.077204 2.980147 2.469714 2.771974 11 H 3.277788 3.908520 3.094734 3.468318 3.838135 12 C 3.016788 2.738792 3.459668 2.871833 2.424934 13 H 3.592756 3.306244 3.693698 3.948727 3.434863 14 C 3.314516 3.358559 4.583274 1.337834 2.488376 15 H 4.091633 3.834470 5.448630 2.127418 2.762739 16 H 3.461184 3.866958 4.580808 2.136772 3.489364 17 C 4.848003 4.165804 6.007895 2.489999 1.335514 18 H 5.585327 4.730805 6.690336 3.488709 2.131395 19 H 5.430069 4.895181 6.634154 2.771609 2.128051 6 7 8 9 10 6 C 0.000000 7 H 1.092785 0.000000 8 C 2.789400 3.881686 0.000000 9 H 3.841490 4.932604 1.086879 0.000000 10 C 1.351769 2.127026 2.416542 3.427046 0.000000 11 H 2.136838 2.481459 3.385618 4.324813 1.090447 12 C 2.430741 3.432602 1.352953 2.155807 1.456147 13 H 3.378053 4.289666 2.144138 2.545205 2.192661 14 C 2.486832 2.763903 3.626530 4.372499 3.691652 15 H 3.481206 3.834749 4.013958 4.559975 4.584477 16 H 2.784969 2.650885 4.512111 5.308822 4.110316 17 C 3.599437 4.438142 2.476195 2.860740 3.913274 18 H 4.482100 5.386733 2.761112 2.796134 4.551233 19 H 3.980346 4.618552 3.473538 3.921932 4.543190 11 12 13 14 15 11 H 0.000000 12 C 2.191587 0.000000 13 H 2.494428 1.087232 0.000000 14 C 4.613469 4.158014 5.216369 0.000000 15 H 5.568891 4.813768 5.862677 1.081204 0.000000 16 H 4.874930 4.836677 5.860601 1.078718 1.803523 17 C 4.914471 3.502256 4.414206 3.125527 3.026948 18 H 5.505258 3.850167 4.580198 4.170010 3.986525 19 H 5.507171 4.396741 5.365234 3.035160 2.768381 16 17 18 19 16 H 0.000000 17 C 4.168222 0.000000 18 H 5.227280 1.080262 0.000000 19 H 3.989954 1.080847 1.806273 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 16 0 -1.660670 0.489663 -0.413534 2 8 0 -0.847733 -0.002465 -1.476872 3 8 0 -2.857375 -0.066117 0.125738 4 6 0 1.002453 0.873145 0.427766 5 6 0 1.801401 -0.203374 -0.215948 6 6 0 -0.032822 0.343880 1.343980 7 1 0 -0.393996 1.020605 2.122295 8 6 0 0.980448 -1.376236 -0.604156 9 1 0 1.188801 -1.862921 -1.553384 10 6 0 -0.318735 -0.976366 1.393818 11 1 0 -0.955586 -1.395934 2.173215 12 6 0 0.100827 -1.850838 0.307710 13 1 0 -0.390884 -2.814607 0.200742 14 6 0 1.143001 2.170693 0.133805 15 1 0 1.879298 2.535628 -0.568828 16 1 0 0.554265 2.956838 0.579896 17 6 0 3.135647 -0.202464 -0.274123 18 1 0 3.713601 -1.000742 -0.716488 19 1 0 3.742777 0.604536 0.111071 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7430017 0.8869812 0.7843052 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 345.5684179363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998914 -0.026892 -0.002259 -0.037974 Ang= -5.34 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) = 0.756461354962E-02 A.U. after 16 cycles NFock= 15 Conv=0.67D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.012319665 0.001937666 -0.009126454 2 8 -0.000842640 -0.002141118 -0.006476961 3 8 -0.000951076 0.002360541 0.000111468 4 6 -0.002688159 0.000391826 -0.004125908 5 6 -0.001411820 0.000749938 -0.000638172 6 6 0.012690634 0.012647912 0.010868068 7 1 -0.000233978 0.001135924 -0.002098074 8 6 0.007815872 -0.005643413 0.006545891 9 1 0.001475676 -0.000275371 0.000947496 10 6 -0.004198217 -0.010561402 0.005883099 11 1 -0.000985911 -0.000736064 0.000359564 12 6 -0.000961572 -0.001207179 -0.001127814 13 1 -0.000644914 0.000536950 -0.000157107 14 6 0.003241283 0.001045587 0.003611122 15 1 0.000015235 -0.000057297 -0.000118388 16 1 -0.000092007 0.000028996 0.000037571 17 6 0.000081039 -0.000151783 -0.004349482 18 1 -0.000006607 -0.000047571 0.000322931 19 1 0.000016825 -0.000014142 -0.000468850 ------------------------------------------------------------------- Cartesian Forces: Max 0.012690634 RMS 0.004427759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014223535 RMS 0.002454893 Search for a saddle point. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00113 0.00329 0.00942 0.00981 0.01531 Eigenvalues --- 0.01767 0.01791 0.01917 0.01999 0.02345 Eigenvalues --- 0.02434 0.02885 0.03184 0.03469 0.04131 Eigenvalues --- 0.04349 0.04583 0.04912 0.06070 0.07021 Eigenvalues --- 0.08091 0.08475 0.08634 0.09897 0.10071 Eigenvalues --- 0.10559 0.10852 0.11367 0.12682 0.13940 Eigenvalues --- 0.16010 0.24371 0.25273 0.26184 0.26838 Eigenvalues --- 0.26917 0.27382 0.27892 0.28032 0.30556 Eigenvalues --- 0.32031 0.33243 0.36871 0.45747 0.47941 Eigenvalues --- 0.52126 0.65365 0.77077 0.792261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D7 D6 D8 D31 D11 1 0.27901 0.27165 0.26791 0.23345 0.22962 D4 D2 D15 D3 D10 1 0.22700 -0.22458 -0.22209 0.21964 0.21694 RFO step: Lambda0=8.269757524D-03 Lambda=-3.68618476D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09041265 RMS(Int)= 0.05025972 Iteration 2 RMS(Cart)= 0.05870996 RMS(Int)= 0.00728860 Iteration 3 RMS(Cart)= 0.00425051 RMS(Int)= 0.00604639 Iteration 4 RMS(Cart)= 0.00001313 RMS(Int)= 0.00604638 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00604638 Iteration 1 RMS(Cart)= 0.00029927 RMS(Int)= 0.00012960 Iteration 2 RMS(Cart)= 0.00005996 RMS(Int)= 0.00014002 Iteration 3 RMS(Cart)= 0.00001273 RMS(Int)= 0.00014467 Iteration 4 RMS(Cart)= 0.00000271 RMS(Int)= 0.00014576 Iteration 5 RMS(Cart)= 0.00000058 RMS(Int)= 0.00014600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69493 0.00642 0.00000 0.00651 0.00955 2.70448 R2 2.69364 0.00072 0.00000 0.00864 0.00864 2.70228 R3 4.53534 0.01422 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.00758 0.00000 0.00000 0.00000 4.62544 R5 2.81028 0.00183 0.00000 0.01070 0.01145 2.82173 R6 2.79741 0.00256 0.00000 0.01585 0.01475 2.81216 R7 2.52814 -0.00042 0.00000 -0.00150 -0.00150 2.52664 R8 2.80309 0.00052 0.00000 0.00433 0.00555 2.80864 R9 2.52376 0.00008 0.00000 -0.00126 -0.00126 2.52250 R10 2.06506 0.00023 0.00000 -0.00165 -0.00165 2.06341 R11 2.55447 0.01344 0.00000 0.00535 0.00543 2.55990 R12 2.05390 -0.00022 0.00000 -0.00010 -0.00010 2.05380 R13 2.55671 0.00251 0.00000 -0.02411 -0.02649 2.53022 R14 2.06065 0.00088 0.00000 -0.00163 -0.00163 2.05902 R15 2.75172 0.00190 0.00000 0.01372 0.01096 2.76268 R16 2.05457 -0.00007 0.00000 0.00208 0.00208 2.05665 R17 2.04318 0.00010 0.00000 0.00042 0.00042 2.04360 R18 2.03848 0.00007 0.00000 -0.00073 -0.00073 2.03775 R19 2.04140 0.00002 0.00000 -0.00027 -0.00027 2.04113 R20 2.04250 -0.00003 0.00000 -0.00084 -0.00084 2.04166 A1 2.24736 0.00169 0.00000 -0.06332 -0.05326 2.19410 A2 1.70966 -0.00276 0.00000 -0.02530 -0.05276 1.65690 A3 1.84285 0.00061 0.00000 0.05283 0.05198 1.89483 A4 1.93221 0.00230 0.00000 -0.10140 -0.12828 1.80393 A5 1.96580 0.00104 0.00000 -0.00854 -0.00738 1.95842 A6 2.15380 -0.00041 0.00000 0.00951 0.00874 2.16254 A7 2.16064 -0.00056 0.00000 -0.00089 -0.00154 2.15911 A8 1.96961 0.00172 0.00000 -0.01410 -0.02120 1.94840 A9 2.15927 -0.00050 0.00000 0.00424 0.00841 2.16768 A10 2.14369 -0.00121 0.00000 0.00357 0.00587 2.14956 A11 1.57019 -0.00138 0.00000 0.02945 0.02025 1.59044 A12 1.83359 -0.00044 0.00000 -0.00476 0.00395 1.83753 A13 1.51363 0.00091 0.00000 -0.00436 -0.00606 1.50757 A14 2.03818 -0.00063 0.00000 -0.04259 -0.04118 1.99701 A15 2.11757 -0.00144 0.00000 -0.00979 -0.00963 2.10794 A16 2.10443 0.00223 0.00000 0.04765 0.04650 2.15092 A17 1.63375 -0.00202 0.00000 -0.08223 -0.08682 1.54692 A18 1.65400 -0.00026 0.00000 -0.05037 -0.03911 1.61489 A19 1.52237 0.00130 0.00000 0.14414 0.13522 1.65759 A20 2.06750 -0.00086 0.00000 0.01918 0.01876 2.08626 A21 2.04970 0.00141 0.00000 -0.02391 -0.02077 2.02893 A22 2.16058 -0.00044 0.00000 0.00290 0.00041 2.16098 A23 2.12430 0.00168 0.00000 0.01264 0.01410 2.13840 A24 2.09219 -0.00173 0.00000 -0.01624 -0.01985 2.07234 A25 2.06046 0.00010 0.00000 -0.00054 0.00023 2.06069 A26 2.07074 0.00103 0.00000 0.00594 0.00442 2.07515 A27 2.13967 -0.00007 0.00000 0.00535 0.00621 2.14587 A28 2.06623 -0.00093 0.00000 -0.01255 -0.01259 2.05365 A29 2.14325 0.00001 0.00000 -0.00201 -0.00202 2.14124 A30 2.16353 -0.00008 0.00000 0.00103 0.00103 2.16455 A31 1.97625 0.00007 0.00000 0.00109 0.00108 1.97732 A32 2.15536 -0.00004 0.00000 -0.00095 -0.00097 2.15439 A33 2.14858 0.00005 0.00000 0.00034 0.00032 2.14890 A34 1.97921 -0.00002 0.00000 0.00053 0.00051 1.97971 D1 -1.64207 -0.00023 0.00000 0.32456 0.32074 -1.32133 D2 0.40694 -0.00109 0.00000 0.33775 0.31561 0.72256 D3 0.73198 0.00073 0.00000 -0.30939 -0.30814 0.42384 D4 2.78800 -0.00041 0.00000 -0.34563 -0.34441 2.44360 D5 -1.38663 0.00212 0.00000 -0.29775 -0.29733 -1.68396 D6 3.07166 0.00150 0.00000 -0.37011 -0.37332 2.69834 D7 -1.15550 0.00035 0.00000 -0.40635 -0.40959 -1.56509 D8 0.95305 0.00289 0.00000 -0.35847 -0.36251 0.59055 D9 -1.38249 -0.00016 0.00000 -0.35504 -0.34545 -1.72794 D10 2.82423 0.00100 0.00000 -0.35775 -0.35474 2.46949 D11 0.66540 0.00135 0.00000 -0.37058 -0.36473 0.30068 D12 0.68775 -0.00164 0.00000 0.02523 0.02231 0.71006 D13 -2.30134 -0.00159 0.00000 0.06994 0.06503 -2.23631 D14 -2.37430 -0.00246 0.00000 0.02429 0.02481 -2.34950 D15 0.91979 -0.00241 0.00000 0.06899 0.06753 0.98732 D16 -1.67022 0.00002 0.00000 0.05462 0.06329 -1.60693 D17 2.74723 0.00134 0.00000 0.05097 0.05515 2.80238 D18 -0.16673 0.00030 0.00000 0.06789 0.06870 -0.09803 D19 1.39147 0.00085 0.00000 0.05612 0.06134 1.45281 D20 -0.47426 0.00217 0.00000 0.05247 0.05320 -0.42106 D21 2.89496 0.00113 0.00000 0.06939 0.06675 2.96171 D22 -0.04372 0.00056 0.00000 -0.00032 -0.00220 -0.04592 D23 3.11831 0.00047 0.00000 -0.00723 -0.00911 3.10920 D24 -3.09695 -0.00042 0.00000 -0.00111 0.00077 -3.09618 D25 0.06508 -0.00052 0.00000 -0.00802 -0.00615 0.05893 D26 0.74245 0.00251 0.00000 0.02690 0.01519 0.75765 D27 2.44249 0.00098 0.00000 -0.07383 -0.07690 2.36560 D28 -0.80642 0.00202 0.00000 -0.09186 -0.09174 -0.89815 D29 -2.55008 0.00253 0.00000 -0.01726 -0.02672 -2.57680 D30 -0.85004 0.00100 0.00000 -0.11799 -0.11881 -0.96885 D31 2.18424 0.00204 0.00000 -0.13601 -0.13365 2.05059 D32 3.10843 -0.00018 0.00000 -0.01107 -0.01068 3.09776 D33 -0.04258 -0.00030 0.00000 -0.02339 -0.02299 -0.06557 D34 0.13421 -0.00038 0.00000 0.03945 0.03906 0.17327 D35 -3.01680 -0.00050 0.00000 0.02714 0.02674 -2.99006 D36 -1.78519 -0.00007 0.00000 -0.02305 -0.03123 -1.81642 D37 1.23431 0.00043 0.00000 -0.06352 -0.07659 1.15772 D38 2.96275 0.00087 0.00000 -0.05572 -0.05199 2.91076 D39 -0.30094 0.00138 0.00000 -0.09619 -0.09735 -0.39829 D40 0.05735 0.00019 0.00000 -0.02619 -0.02513 0.03222 D41 3.07684 0.00069 0.00000 -0.06666 -0.07049 3.00635 D42 -1.26594 -0.00012 0.00000 0.08315 0.09737 -1.16857 D43 1.75088 0.00011 0.00000 0.07032 0.07894 1.82982 D44 0.35068 -0.00176 0.00000 0.06567 0.06774 0.41842 D45 -2.91569 -0.00154 0.00000 0.05283 0.04932 -2.86638 D46 -2.90447 -0.00068 0.00000 0.04755 0.05334 -2.85113 D47 0.11235 -0.00045 0.00000 0.03472 0.03491 0.14726 D48 0.21335 -0.00043 0.00000 0.02694 0.02677 0.24011 D49 -2.80878 -0.00070 0.00000 0.03799 0.04293 -2.76584 D50 -3.04593 0.00018 0.00000 -0.01109 -0.01551 -3.06143 D51 0.21514 -0.00009 0.00000 -0.00004 0.00066 0.21580 Item Value Threshold Converged? Maximum Force 0.013289 0.000450 NO RMS Force 0.001879 0.000300 NO Maximum Displacement 1.050155 0.001800 NO RMS Displacement 0.139265 0.001200 NO Predicted change in Energy= 6.385202D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.499754 0.594039 -0.395260 2 8 0 -0.594465 -0.056671 -1.292598 3 8 0 -2.644193 -0.006362 0.216818 4 6 0 1.241882 0.946669 0.293174 5 6 0 1.813050 -0.425978 0.154440 6 6 0 0.148395 1.001701 1.301036 7 1 0 -0.068157 2.003364 1.677923 8 6 0 0.752449 -1.466684 0.186866 9 1 0 0.778254 -2.280513 -0.532997 10 6 0 -0.306049 -0.128757 1.893153 11 1 0 -0.946553 -0.111616 2.774434 12 6 0 -0.103784 -1.407769 1.214552 13 1 0 -0.755474 -2.234676 1.490212 14 6 0 1.600854 1.984453 -0.469600 15 1 0 2.370787 1.914699 -1.225791 16 1 0 1.169132 2.969396 -0.390233 17 6 0 3.115426 -0.708082 0.232253 18 1 0 3.512025 -1.710765 0.169094 19 1 0 3.877767 0.049089 0.345362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.431149 0.000000 3 O 1.429986 2.546027 0.000000 4 C 2.848659 2.625554 4.001959 0.000000 5 C 3.509598 2.833097 4.477386 1.493197 0.000000 6 C 2.400000 2.898090 3.160738 1.488129 2.474677 7 H 2.886824 3.653045 3.579076 2.179527 3.429525 8 C 3.107711 2.447678 3.697379 2.464776 1.486270 9 H 3.670333 2.721548 4.176976 3.363363 2.232190 10 C 2.680336 3.199592 2.879583 2.472360 2.757180 11 H 3.294077 4.082614 3.071556 3.473596 3.818194 12 C 2.923605 2.889989 3.068077 2.864111 2.400418 13 H 3.480026 3.537464 3.186561 3.942497 3.413648 14 C 3.398905 3.108527 4.738664 1.337042 2.498925 15 H 4.173130 3.561388 5.560721 2.125738 2.773964 16 H 3.572857 3.616853 4.874946 2.136297 3.498552 17 C 4.836236 4.063594 5.802228 2.500415 1.334848 18 H 5.545138 4.662170 6.387980 3.497270 2.130120 19 H 5.455568 4.763922 6.523462 2.785006 2.127250 6 7 8 9 10 6 C 0.000000 7 H 1.091910 0.000000 8 C 2.774739 3.864955 0.000000 9 H 3.812259 4.894505 1.086823 0.000000 10 C 1.354642 2.156120 2.412858 3.419352 0.000000 11 H 2.146925 2.539105 3.379101 4.314878 1.089585 12 C 2.424174 3.442646 1.338934 2.143268 1.461945 13 H 3.365545 4.297513 2.135966 2.539251 2.190716 14 C 2.492106 2.719892 3.614013 4.344033 3.699262 15 H 3.486753 3.793134 4.006042 4.540477 4.590095 16 H 2.788211 2.596415 4.492825 5.266376 4.121718 17 C 3.587328 4.424602 2.482176 2.918992 3.847167 18 H 4.466853 5.374851 2.770407 2.879418 4.478037 19 H 3.965980 4.600568 3.477111 3.975618 4.464482 11 12 13 14 15 11 H 0.000000 12 C 2.196248 0.000000 13 H 2.488598 1.088330 0.000000 14 C 4.626721 4.153231 5.214805 0.000000 15 H 5.577858 4.808074 5.862379 1.081428 0.000000 16 H 4.897334 4.832725 5.858544 1.078330 1.804028 17 C 4.828885 3.437700 4.347046 3.168007 3.091821 18 H 5.405922 3.776091 4.497931 4.208936 4.048719 19 H 5.403728 4.327895 5.290858 3.097439 2.867056 16 17 18 19 16 H 0.000000 17 C 4.207065 0.000000 18 H 5.263640 1.080118 0.000000 19 H 4.050431 1.080401 1.806080 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 16 0 -1.660662 0.585774 -0.315015 2 8 0 -0.745457 0.473589 -1.409548 3 8 0 -2.737367 -0.311675 -0.031901 4 6 0 1.072936 0.811334 0.454027 5 6 0 1.733056 -0.307998 -0.281483 6 6 0 0.015705 0.327798 1.382997 7 1 0 -0.256341 1.038214 2.166302 8 6 0 0.749542 -1.335166 -0.713480 9 1 0 0.805836 -1.740870 -1.720168 10 6 0 -0.336887 -0.979844 1.411444 11 1 0 -0.944506 -1.405477 2.209461 12 6 0 -0.070719 -1.805350 0.234594 13 1 0 -0.652651 -2.717208 0.114873 14 6 0 1.330604 2.104332 0.231668 15 1 0 2.075476 2.437734 -0.477906 16 1 0 0.834386 2.914731 0.741392 17 6 0 3.053909 -0.491910 -0.339304 18 1 0 3.516941 -1.328097 -0.842342 19 1 0 3.765172 0.194100 0.097456 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7285356 0.9196466 0.8070112 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.3299129415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998937 -0.035431 -0.005073 0.029044 Ang= -5.28 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) = 0.155867838142E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 1.0005 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 16 -0.012767309 -0.002435956 -0.011004366 2 8 -0.003421449 -0.000376368 -0.006379302 3 8 -0.001944375 0.004503454 0.000079586 4 6 -0.003986033 -0.002992444 -0.003582938 5 6 -0.002769384 0.004916972 0.000565990 6 6 0.018153779 0.011610858 0.010210313 7 1 -0.002147157 -0.001354328 0.001395148 8 6 0.021821234 -0.008724878 -0.004762732 9 1 0.003314224 -0.000268989 0.000196242 10 6 -0.003652095 -0.006016889 0.002214302 11 1 -0.000697025 -0.000298998 -0.000049651 12 6 -0.013161270 0.000251868 0.013378920 13 1 -0.001610369 0.000498600 -0.000314469 14 6 0.003937442 0.000460258 0.004048164 15 1 0.000038622 -0.000082863 -0.000040120 16 1 -0.000077185 0.000021265 -0.000002368 17 6 -0.000965582 0.000216671 -0.005880137 18 1 -0.000054083 -0.000023150 0.000574265 19 1 -0.000011984 0.000094918 -0.000646847 ------------------------------------------------------------------- Cartesian Forces: Max 0.021821234 RMS 0.006038255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019422457 RMS 0.003235504 Search for a saddle point. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00174 0.00447 0.00943 0.00990 0.01536 Eigenvalues --- 0.01767 0.01799 0.01917 0.01993 0.02344 Eigenvalues --- 0.02445 0.02878 0.03174 0.03422 0.04128 Eigenvalues --- 0.04351 0.04583 0.04979 0.06096 0.06990 Eigenvalues --- 0.08100 0.08474 0.08635 0.09864 0.09980 Eigenvalues --- 0.10561 0.10854 0.11448 0.12696 0.13943 Eigenvalues --- 0.16011 0.24365 0.25264 0.26206 0.26838 Eigenvalues --- 0.26917 0.27400 0.27892 0.28030 0.30542 Eigenvalues --- 0.32090 0.33106 0.36712 0.45827 0.47941 Eigenvalues --- 0.51958 0.65128 0.77065 0.791991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D9 D15 D10 D11 D14 1 0.26542 0.25389 0.24441 0.24242 0.21945 D13 D8 D1 D6 D2 1 0.21340 0.20038 -0.19998 0.19402 -0.18622 RFO step: Lambda0=2.971575026D-03 Lambda=-1.14755582D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.754 Iteration 1 RMS(Cart)= 0.11948111 RMS(Int)= 0.04905911 Iteration 2 RMS(Cart)= 0.05471258 RMS(Int)= 0.00802086 Iteration 3 RMS(Cart)= 0.00416249 RMS(Int)= 0.00699447 Iteration 4 RMS(Cart)= 0.00000963 RMS(Int)= 0.00699447 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00699447 Iteration 1 RMS(Cart)= 0.00027109 RMS(Int)= 0.00009816 Iteration 2 RMS(Cart)= 0.00004722 RMS(Int)= 0.00010591 Iteration 3 RMS(Cart)= 0.00000988 RMS(Int)= 0.00010933 Iteration 4 RMS(Cart)= 0.00000209 RMS(Int)= 0.00011013 Iteration 5 RMS(Cart)= 0.00000044 RMS(Int)= 0.00011030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70448 0.00433 0.00000 0.00230 0.00825 2.71273 R2 2.70228 -0.00030 0.00000 -0.00581 -0.00581 2.69647 R3 4.53534 0.01707 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.00911 0.00000 0.00000 0.00000 4.62544 R5 2.82173 -0.00193 0.00000 -0.00205 -0.00296 2.81878 R6 2.81216 0.00166 0.00000 0.00397 -0.00015 2.81201 R7 2.52664 -0.00093 0.00000 -0.00284 -0.00284 2.52381 R8 2.80864 -0.00063 0.00000 0.00074 0.00298 2.81162 R9 2.52250 -0.00141 0.00000 -0.00217 -0.00217 2.52032 R10 2.06341 -0.00034 0.00000 -0.00216 -0.00216 2.06125 R11 2.55990 0.00874 0.00000 0.00444 0.00532 2.56522 R12 2.05380 0.00015 0.00000 -0.00223 -0.00223 2.05157 R13 2.53022 0.01942 0.00000 0.00265 -0.00079 2.52943 R14 2.05902 0.00036 0.00000 0.00093 0.00093 2.05995 R15 2.76268 0.00079 0.00000 0.00588 0.00294 2.76562 R16 2.05665 0.00051 0.00000 -0.00099 -0.00099 2.05565 R17 2.04360 0.00006 0.00000 0.00083 0.00083 2.04444 R18 2.03775 0.00005 0.00000 0.00090 0.00090 2.03864 R19 2.04113 -0.00003 0.00000 0.00045 0.00045 2.04157 R20 2.04166 -0.00001 0.00000 0.00066 0.00066 2.04232 A1 2.19410 0.00287 0.00000 0.02306 0.03557 2.22967 A2 1.65690 -0.00306 0.00000 0.11805 0.08883 1.74573 A3 1.89483 0.00045 0.00000 -0.07160 -0.07334 1.82149 A4 1.80393 0.00450 0.00000 0.12705 0.09343 1.89736 A5 1.95842 0.00300 0.00000 -0.01617 -0.01639 1.94204 A6 2.16254 -0.00211 0.00000 0.00063 0.00042 2.16296 A7 2.15911 -0.00079 0.00000 0.01464 0.01463 2.17374 A8 1.94840 0.00222 0.00000 -0.00590 -0.01413 1.93427 A9 2.16768 -0.00121 0.00000 -0.00387 0.00165 2.16933 A10 2.14956 -0.00100 0.00000 0.00600 0.00895 2.15851 A11 1.59044 -0.00104 0.00000 -0.05632 -0.06740 1.52305 A12 1.83753 -0.00033 0.00000 -0.01062 -0.00009 1.83744 A13 1.50757 0.00067 0.00000 0.04369 0.04089 1.54846 A14 1.99701 0.00056 0.00000 0.01404 0.01587 2.01288 A15 2.10794 0.00041 0.00000 -0.01012 -0.00974 2.09820 A16 2.15092 -0.00080 0.00000 0.00044 -0.00124 2.14969 A17 1.54692 -0.00146 0.00000 0.13617 0.13010 1.67702 A18 1.61489 0.00026 0.00000 -0.04538 -0.03151 1.58338 A19 1.65759 -0.00122 0.00000 -0.10153 -0.11239 1.54520 A20 2.08626 -0.00130 0.00000 -0.00523 -0.00624 2.08002 A21 2.02893 0.00029 0.00000 -0.01148 -0.00621 2.02271 A22 2.16098 0.00130 0.00000 0.01902 0.01495 2.17593 A23 2.13840 0.00039 0.00000 -0.00622 -0.00445 2.13395 A24 2.07234 0.00007 0.00000 0.01240 0.00885 2.08119 A25 2.06069 -0.00027 0.00000 -0.00266 -0.00182 2.05887 A26 2.07515 -0.00230 0.00000 0.00060 -0.00170 2.07345 A27 2.14587 0.00169 0.00000 0.00326 0.00445 2.15032 A28 2.05365 0.00059 0.00000 -0.00315 -0.00282 2.05082 A29 2.14124 -0.00008 0.00000 -0.00165 -0.00168 2.13956 A30 2.16455 0.00000 0.00000 0.00063 0.00061 2.16516 A31 1.97732 0.00008 0.00000 0.00089 0.00087 1.97820 A32 2.15439 0.00006 0.00000 0.00080 0.00080 2.15520 A33 2.14890 -0.00011 0.00000 -0.00180 -0.00181 2.14709 A34 1.97971 0.00005 0.00000 0.00097 0.00097 1.98069 D1 -1.32133 -0.00199 0.00000 -0.32718 -0.33334 -1.65467 D2 0.72256 -0.00267 0.00000 -0.31016 -0.33354 0.38902 D3 0.42384 0.00127 0.00000 0.31319 0.31246 0.73630 D4 2.44360 0.00148 0.00000 0.30867 0.30904 2.75264 D5 -1.68396 0.00080 0.00000 0.32049 0.32001 -1.36395 D6 2.69834 0.00311 0.00000 0.37133 0.36615 3.06450 D7 -1.56509 0.00332 0.00000 0.36680 0.36274 -1.20235 D8 0.59055 0.00264 0.00000 0.37863 0.37371 0.96425 D9 -1.72794 0.00128 0.00000 0.38772 0.38909 -1.33885 D10 2.46949 0.00263 0.00000 0.38778 0.39007 2.85956 D11 0.30068 0.00142 0.00000 0.38615 0.38306 0.68374 D12 0.71006 -0.00168 0.00000 0.11350 0.11016 0.82021 D13 -2.23631 -0.00167 0.00000 0.13355 0.12773 -2.10858 D14 -2.34950 -0.00295 0.00000 0.12471 0.12541 -2.22409 D15 0.98732 -0.00294 0.00000 0.14477 0.14298 1.13030 D16 -1.60693 -0.00020 0.00000 -0.15079 -0.13999 -1.74693 D17 2.80238 0.00058 0.00000 -0.11415 -0.10951 2.69286 D18 -0.09803 -0.00004 0.00000 -0.13330 -0.13183 -0.22986 D19 1.45281 0.00100 0.00000 -0.16275 -0.15615 1.29666 D20 -0.42106 0.00178 0.00000 -0.12611 -0.12567 -0.54674 D21 2.96171 0.00116 0.00000 -0.14525 -0.14799 2.81372 D22 -0.04592 0.00081 0.00000 -0.00892 -0.01132 -0.05724 D23 3.10920 0.00075 0.00000 0.00383 0.00143 3.11063 D24 -3.09618 -0.00077 0.00000 0.00507 0.00747 -3.08872 D25 0.05893 -0.00083 0.00000 0.01783 0.02023 0.07916 D26 0.75765 0.00210 0.00000 -0.07045 -0.08569 0.67195 D27 2.36560 0.00158 0.00000 -0.04551 -0.04875 2.31684 D28 -0.89815 0.00417 0.00000 -0.02414 -0.02384 -0.92199 D29 -2.57680 0.00206 0.00000 -0.09153 -0.10407 -2.68087 D30 -0.96885 0.00154 0.00000 -0.06660 -0.06713 -1.03598 D31 2.05059 0.00413 0.00000 -0.04522 -0.04221 2.00837 D32 3.09776 -0.00033 0.00000 -0.02168 -0.02099 3.07676 D33 -0.06557 -0.00039 0.00000 -0.02331 -0.02262 -0.08819 D34 0.17327 -0.00065 0.00000 0.00207 0.00138 0.17465 D35 -2.99006 -0.00072 0.00000 0.00045 -0.00024 -2.99030 D36 -1.81642 0.00005 0.00000 0.00417 -0.00609 -1.82251 D37 1.15772 0.00136 0.00000 0.02889 0.01320 1.17091 D38 2.91076 0.00089 0.00000 0.04305 0.04743 2.95820 D39 -0.39829 0.00220 0.00000 0.06777 0.06672 -0.33157 D40 0.03222 0.00000 0.00000 0.02045 0.02104 0.05325 D41 3.00635 0.00131 0.00000 0.04517 0.04032 3.04667 D42 -1.16857 -0.00048 0.00000 -0.15203 -0.13752 -1.30609 D43 1.82982 -0.00066 0.00000 -0.14637 -0.13840 1.69142 D44 0.41842 -0.00269 0.00000 -0.05096 -0.04805 0.37037 D45 -2.86638 -0.00286 0.00000 -0.04530 -0.04893 -2.91531 D46 -2.85113 -0.00018 0.00000 -0.03058 -0.02335 -2.87448 D47 0.14726 -0.00035 0.00000 -0.02492 -0.02423 0.12303 D48 0.24011 -0.00136 0.00000 0.03076 0.02989 0.27000 D49 -2.76584 -0.00130 0.00000 0.02489 0.03012 -2.73572 D50 -3.06143 -0.00005 0.00000 0.05393 0.04803 -3.01340 D51 0.21580 0.00001 0.00000 0.04806 0.04826 0.26406 Item Value Threshold Converged? Maximum Force 0.019312 0.000450 NO RMS Force 0.002623 0.000300 NO Maximum Displacement 1.143022 0.001800 NO RMS Displacement 0.158991 0.001200 NO Predicted change in Energy=-3.899669D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.434546 0.718104 -0.418094 2 8 0 -0.781381 -0.266137 -1.233782 3 8 0 -2.681547 0.598499 0.265107 4 6 0 1.231502 0.919658 0.278275 5 6 0 1.858650 -0.429670 0.173542 6 6 0 0.186192 0.948393 1.336950 7 1 0 -0.004722 1.927673 1.777786 8 6 0 0.820430 -1.495143 0.150008 9 1 0 0.884510 -2.280134 -0.597190 10 6 0 -0.274943 -0.210185 1.873363 11 1 0 -0.910461 -0.229116 2.758814 12 6 0 -0.070931 -1.464860 1.148098 13 1 0 -0.747783 -2.287697 1.367484 14 6 0 1.494776 1.930666 -0.553723 15 1 0 2.230226 1.858618 -1.343889 16 1 0 1.022147 2.898748 -0.496646 17 6 0 3.159849 -0.668693 0.342363 18 1 0 3.591696 -1.658748 0.320803 19 1 0 3.887929 0.115561 0.493570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.435514 0.000000 3 O 1.426913 2.569999 0.000000 4 C 2.762854 2.782826 3.926227 0.000000 5 C 3.537309 2.996175 4.656060 1.491633 0.000000 6 C 2.400000 3.003322 3.081427 1.488050 2.459612 7 H 2.886060 3.805987 3.349670 2.189263 3.406290 8 C 3.210314 2.447678 4.081718 2.452896 1.487847 9 H 3.794671 2.690098 4.663351 3.335493 2.228721 10 C 2.730783 3.148644 3.005361 2.467838 2.736747 11 H 3.356284 3.994853 3.168638 3.472861 3.793656 12 C 3.012928 2.759534 3.442737 2.852867 2.396803 13 H 3.562973 3.294604 3.644833 3.923146 3.416323 14 C 3.173268 3.235632 4.459464 1.335541 2.496498 15 H 3.948218 3.687341 5.319989 2.123796 2.770726 16 H 3.285836 3.716528 4.425919 2.135679 3.496748 17 C 4.859008 4.263752 5.977763 2.499098 1.333699 18 H 5.608788 4.845606 6.667221 3.495784 2.129734 19 H 5.433500 4.993185 6.591163 2.783798 2.125480 6 7 8 9 10 6 C 0.000000 7 H 1.090767 0.000000 8 C 2.789615 3.878943 0.000000 9 H 3.827784 4.912930 1.085644 0.000000 10 C 1.357455 2.156986 2.412656 3.425296 0.000000 11 H 2.147294 2.536636 3.377081 4.323351 1.090076 12 C 2.434249 3.451112 1.338516 2.150249 1.463503 13 H 3.368311 4.299981 2.137682 2.554287 2.189874 14 C 2.500379 2.772081 3.561762 4.255015 3.688616 15 H 3.491917 3.839872 3.932806 4.415629 4.572365 16 H 2.804422 2.677776 4.445799 5.181686 4.118840 17 C 3.528003 4.337748 2.488554 2.942222 3.788401 18 H 4.407629 5.283884 2.781340 2.925352 4.411312 19 H 3.886870 4.481706 3.481659 3.993700 4.397663 11 12 13 14 15 11 H 0.000000 12 C 2.196880 0.000000 13 H 2.489984 1.087805 0.000000 14 C 4.628469 4.108191 5.149242 0.000000 15 H 5.572677 4.748772 5.780313 1.081869 0.000000 16 H 4.910859 4.789685 5.788510 1.078804 1.805310 17 C 4.753934 3.423599 4.352199 3.214359 3.177254 18 H 5.315747 3.759900 4.508015 4.248030 4.122701 19 H 5.317394 4.312622 5.294262 3.180976 3.026959 16 17 18 19 16 H 0.000000 17 C 4.242680 0.000000 18 H 5.295429 1.080355 0.000000 19 H 4.115745 1.080749 1.807146 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 16 0 -1.670148 0.470588 -0.334253 2 8 0 -0.903317 0.090365 -1.486685 3 8 0 -2.817855 -0.182957 0.205866 4 6 0 0.952602 0.889491 0.426711 5 6 0 1.815786 -0.123669 -0.246630 6 6 0 0.001711 0.245324 1.372834 7 1 0 -0.339233 0.876951 2.194161 8 6 0 1.000592 -1.261107 -0.751985 9 1 0 1.157840 -1.615577 -1.766010 10 6 0 -0.189630 -1.098185 1.340320 11 1 0 -0.743024 -1.626152 2.117025 12 6 0 0.195656 -1.846458 0.143038 13 1 0 -0.294114 -2.801967 -0.031452 14 6 0 0.956607 2.190605 0.125454 15 1 0 1.632163 2.617820 -0.603621 16 1 0 0.313782 2.920684 0.591908 17 6 0 3.147519 -0.141942 -0.176592 18 1 0 3.757218 -0.914953 -0.621438 19 1 0 3.722048 0.630165 0.315123 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7487868 0.8976142 0.7941131 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0833940832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998802 0.007273 -0.001546 -0.048361 Ang= 5.61 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) = 0.123618158495E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 1.0004 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 16 -0.011093891 -0.003782550 -0.011993718 2 8 -0.004231047 0.003513594 -0.001064108 3 8 -0.000136232 0.002600061 -0.000345704 4 6 -0.002391469 -0.002336560 -0.002367731 5 6 -0.003082171 0.003448367 0.000411998 6 6 0.014558016 0.005722658 0.008511119 7 1 -0.002102194 -0.000972139 0.000652049 8 6 0.020411202 -0.007071164 -0.005193133 9 1 0.002383883 -0.000926378 0.000666303 10 6 -0.003661653 -0.003361455 0.001064813 11 1 -0.000402483 -0.000082871 -0.000177808 12 6 -0.013954752 0.001058525 0.012717385 13 1 -0.000673617 0.000021049 -0.000099037 14 6 0.004564600 0.001914884 0.003866879 15 1 -0.000035530 0.000119371 -0.000038085 16 1 0.000029899 0.000062373 -0.000078829 17 6 -0.000209782 0.000091370 -0.006432877 18 1 -0.000105238 -0.000023571 0.000429638 19 1 0.000132461 0.000004438 -0.000529156 ------------------------------------------------------------------- Cartesian Forces: Max 0.020411202 RMS 0.005375128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018090144 RMS 0.002790420 Search for a saddle point. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00187 0.00337 0.00942 0.00996 0.01544 Eigenvalues --- 0.01769 0.01794 0.01916 0.01981 0.02350 Eigenvalues --- 0.02458 0.03036 0.03172 0.03462 0.04121 Eigenvalues --- 0.04347 0.04584 0.04959 0.06065 0.07051 Eigenvalues --- 0.08003 0.08474 0.08631 0.09878 0.10016 Eigenvalues --- 0.10529 0.10813 0.11098 0.12506 0.13922 Eigenvalues --- 0.15991 0.24337 0.25251 0.26210 0.26838 Eigenvalues --- 0.26917 0.27414 0.27892 0.28032 0.30467 Eigenvalues --- 0.32252 0.33213 0.36449 0.45865 0.47960 Eigenvalues --- 0.52100 0.65382 0.77047 0.792061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D15 D13 D29 D30 D14 1 0.36385 0.31424 -0.30053 -0.29764 0.27042 D31 D12 D20 D26 D27 1 -0.26901 0.22082 -0.20804 -0.20681 -0.20392 RFO step: Lambda0=9.445651688D-03 Lambda=-3.84698394D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.905 Iteration 1 RMS(Cart)= 0.15363049 RMS(Int)= 0.02449157 Iteration 2 RMS(Cart)= 0.04334969 RMS(Int)= 0.00281084 Iteration 3 RMS(Cart)= 0.00120184 RMS(Int)= 0.00272547 Iteration 4 RMS(Cart)= 0.00000084 RMS(Int)= 0.00272547 Iteration 1 RMS(Cart)= 0.00030648 RMS(Int)= 0.00010161 Iteration 2 RMS(Cart)= 0.00004951 RMS(Int)= 0.00010960 Iteration 3 RMS(Cart)= 0.00001043 RMS(Int)= 0.00011317 Iteration 4 RMS(Cart)= 0.00000222 RMS(Int)= 0.00011400 Iteration 5 RMS(Cart)= 0.00000047 RMS(Int)= 0.00011418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71273 -0.00060 0.00000 -0.02489 -0.02243 2.69030 R2 2.69647 -0.00026 0.00000 0.00112 0.00112 2.69760 R3 4.53534 0.01432 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.00737 0.00000 0.00000 0.00000 4.62544 R5 2.81878 -0.00076 0.00000 -0.00644 -0.00652 2.81226 R6 2.81201 0.00235 0.00000 -0.00283 -0.00326 2.80875 R7 2.52381 0.00015 0.00000 -0.00378 -0.00378 2.52002 R8 2.81162 -0.00002 0.00000 0.00358 0.00257 2.81419 R9 2.52032 -0.00102 0.00000 -0.00428 -0.00428 2.51604 R10 2.06125 -0.00024 0.00000 -0.00229 -0.00229 2.05896 R11 2.56522 0.00551 0.00000 0.01893 0.01728 2.58250 R12 2.05157 0.00035 0.00000 -0.00950 -0.00950 2.04207 R13 2.52943 0.01809 0.00000 0.07661 0.07638 2.60581 R14 2.05995 0.00009 0.00000 -0.00089 -0.00089 2.05905 R15 2.76562 -0.00052 0.00000 0.00365 0.00140 2.76702 R16 2.05565 0.00038 0.00000 -0.00659 -0.00659 2.04907 R17 2.04444 0.00000 0.00000 0.00077 0.00077 2.04520 R18 2.03864 0.00004 0.00000 0.00015 0.00015 2.03880 R19 2.04157 -0.00003 0.00000 0.00019 0.00019 2.04176 R20 2.04232 0.00002 0.00000 0.00122 0.00122 2.04354 A1 2.22967 0.00235 0.00000 0.00632 0.00883 2.23850 A2 1.74573 -0.00322 0.00000 -0.06579 -0.06685 1.67888 A3 1.82149 0.00062 0.00000 0.03660 0.03765 1.85914 A4 1.89736 0.00404 0.00000 0.09592 0.09126 1.98862 A5 1.94204 0.00183 0.00000 -0.04608 -0.05252 1.88952 A6 2.16296 -0.00098 0.00000 0.01360 0.01659 2.17956 A7 2.17374 -0.00077 0.00000 0.02909 0.03167 2.20541 A8 1.93427 0.00189 0.00000 -0.03644 -0.04757 1.88670 A9 2.16933 -0.00062 0.00000 0.00421 0.00708 2.17641 A10 2.15851 -0.00125 0.00000 0.00912 0.01059 2.16910 A11 1.52305 -0.00015 0.00000 0.04501 0.04278 1.56583 A12 1.83744 0.00015 0.00000 0.04270 0.04366 1.88110 A13 1.54846 -0.00022 0.00000 -0.06936 -0.07074 1.47772 A14 2.01288 0.00019 0.00000 0.01651 0.01763 2.03051 A15 2.09820 0.00157 0.00000 0.00533 0.00318 2.10137 A16 2.14969 -0.00163 0.00000 -0.02446 -0.02341 2.12627 A17 1.67702 -0.00141 0.00000 0.11637 0.10646 1.78349 A18 1.58338 0.00099 0.00000 -0.02054 -0.01640 1.56698 A19 1.54520 -0.00167 0.00000 -0.16242 -0.15975 1.38545 A20 2.08002 -0.00092 0.00000 0.02135 0.02305 2.10307 A21 2.02271 0.00059 0.00000 -0.02918 -0.02857 1.99415 A22 2.17593 0.00054 0.00000 0.01546 0.00995 2.18589 A23 2.13395 0.00004 0.00000 0.00354 0.00537 2.13932 A24 2.08119 0.00038 0.00000 -0.00514 -0.00936 2.07183 A25 2.05887 -0.00028 0.00000 0.00556 0.00735 2.06622 A26 2.07345 -0.00239 0.00000 -0.02202 -0.02336 2.05009 A27 2.15032 0.00125 0.00000 -0.00486 -0.00484 2.14548 A28 2.05082 0.00109 0.00000 0.01926 0.01850 2.06932 A29 2.13956 0.00011 0.00000 -0.00244 -0.00246 2.13710 A30 2.16516 0.00004 0.00000 0.00281 0.00279 2.16795 A31 1.97820 -0.00015 0.00000 -0.00067 -0.00070 1.97750 A32 2.15520 -0.00009 0.00000 0.00158 0.00142 2.15662 A33 2.14709 0.00011 0.00000 -0.00306 -0.00322 2.14388 A34 1.98069 -0.00002 0.00000 0.00086 0.00070 1.98139 D1 -1.65467 -0.00072 0.00000 -0.05552 -0.05543 -1.71010 D2 0.38902 -0.00156 0.00000 -0.06379 -0.06176 0.32726 D3 0.73630 0.00063 0.00000 0.03725 0.03189 0.76819 D4 2.75264 0.00079 0.00000 0.07032 0.06926 2.82190 D5 -1.36395 -0.00097 0.00000 0.02959 0.02766 -1.33628 D6 3.06450 0.00193 0.00000 0.02805 0.02474 3.08924 D7 -1.20235 0.00210 0.00000 0.06112 0.06211 -1.14024 D8 0.96425 0.00034 0.00000 0.02039 0.02051 0.98477 D9 -1.33885 0.00032 0.00000 0.15582 0.16568 -1.17317 D10 2.85956 0.00123 0.00000 0.12827 0.13471 2.99427 D11 0.68374 0.00071 0.00000 0.11195 0.11139 0.79513 D12 0.82021 -0.00260 0.00000 0.20379 0.20091 1.02112 D13 -2.10858 -0.00256 0.00000 0.31815 0.31495 -1.79363 D14 -2.22409 -0.00342 0.00000 0.23942 0.23759 -1.98650 D15 1.13030 -0.00338 0.00000 0.35378 0.35164 1.48194 D16 -1.74693 0.00109 0.00000 -0.12241 -0.11933 -1.86626 D17 2.69286 0.00098 0.00000 -0.19267 -0.19181 2.50105 D18 -0.22986 0.00063 0.00000 -0.17691 -0.17650 -0.40637 D19 1.29666 0.00191 0.00000 -0.15938 -0.15782 1.13883 D20 -0.54674 0.00180 0.00000 -0.22964 -0.23030 -0.77704 D21 2.81372 0.00144 0.00000 -0.21388 -0.21499 2.59873 D22 -0.05724 0.00054 0.00000 -0.02947 -0.03121 -0.08845 D23 3.11063 0.00053 0.00000 -0.01475 -0.01650 3.09413 D24 -3.08872 -0.00053 0.00000 0.01510 0.01684 -3.07187 D25 0.07916 -0.00054 0.00000 0.02981 0.03155 0.11071 D26 0.67195 0.00157 0.00000 -0.23708 -0.24024 0.43171 D27 2.31684 0.00178 0.00000 -0.19156 -0.19137 2.12547 D28 -0.92199 0.00406 0.00000 -0.10887 -0.10740 -1.02939 D29 -2.68087 0.00162 0.00000 -0.35126 -0.35416 -3.03503 D30 -1.03598 0.00183 0.00000 -0.30574 -0.30529 -1.34126 D31 2.00837 0.00411 0.00000 -0.22305 -0.22131 1.78706 D32 3.07676 -0.00021 0.00000 -0.09233 -0.09468 2.98208 D33 -0.08819 -0.00030 0.00000 -0.12736 -0.12971 -0.21790 D34 0.17465 -0.00054 0.00000 0.04177 0.04412 0.21877 D35 -2.99030 -0.00063 0.00000 0.00673 0.00909 -2.98121 D36 -1.82251 -0.00001 0.00000 0.03435 0.03219 -1.79032 D37 1.17091 0.00106 0.00000 0.06652 0.06273 1.23365 D38 2.95820 0.00038 0.00000 0.02311 0.02446 2.98266 D39 -0.33157 0.00145 0.00000 0.05528 0.05500 -0.27657 D40 0.05325 -0.00028 0.00000 0.03446 0.03507 0.08832 D41 3.04667 0.00079 0.00000 0.06663 0.06561 3.11229 D42 -1.30609 0.00032 0.00000 -0.07644 -0.07190 -1.37799 D43 1.69142 0.00001 0.00000 -0.13851 -0.13537 1.55605 D44 0.37037 -0.00205 0.00000 -0.02665 -0.02591 0.34446 D45 -2.91531 -0.00236 0.00000 -0.08872 -0.08938 -3.00468 D46 -2.87448 0.00028 0.00000 0.06132 0.06335 -2.81113 D47 0.12303 -0.00003 0.00000 -0.00075 -0.00012 0.12291 D48 0.27000 -0.00150 0.00000 0.04990 0.05017 0.32017 D49 -2.73572 -0.00124 0.00000 0.11019 0.11254 -2.62319 D50 -3.01340 -0.00045 0.00000 0.08057 0.07933 -2.93407 D51 0.26406 -0.00019 0.00000 0.14086 0.14170 0.40576 Item Value Threshold Converged? Maximum Force 0.017982 0.000450 NO RMS Force 0.002308 0.000300 NO Maximum Displacement 0.732616 0.001800 NO RMS Displacement 0.188367 0.001200 NO Predicted change in Energy= 7.311300D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.511966 0.782973 -0.250257 2 8 0 -0.921414 -0.212887 -1.078673 3 8 0 -2.710988 0.695245 0.519435 4 6 0 1.266741 0.912557 0.192157 5 6 0 1.936342 -0.416138 0.162164 6 6 0 0.298206 0.920659 1.319560 7 1 0 0.196672 1.859586 1.862921 8 6 0 0.886261 -1.459923 0.002224 9 1 0 0.912812 -2.140510 -0.836720 10 6 0 -0.204437 -0.252577 1.807880 11 1 0 -0.799476 -0.301597 2.719341 12 6 0 -0.061877 -1.467715 1.003439 13 1 0 -0.815699 -2.241706 1.095316 14 6 0 1.402409 1.856102 -0.740389 15 1 0 2.087783 1.756272 -1.572023 16 1 0 0.879195 2.799564 -0.729424 17 6 0 3.168661 -0.654053 0.606568 18 1 0 3.585912 -1.645462 0.708487 19 1 0 3.866456 0.135145 0.850834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.423644 0.000000 3 O 1.427507 2.565391 0.000000 4 C 2.816688 2.769414 3.997081 0.000000 5 C 3.674069 3.122139 4.791710 1.488185 0.000000 6 C 2.400000 2.919575 3.121900 1.486325 2.410411 7 H 2.923022 3.768054 3.408098 2.198490 3.331357 8 C 3.293299 2.447678 4.225217 2.410290 1.489207 9 H 3.843207 2.671827 4.797144 3.241153 2.240278 10 C 2.649137 2.974529 2.973425 2.476381 2.705193 11 H 3.240747 3.801006 3.080123 3.482826 3.746595 12 C 2.956367 2.578486 3.454048 2.844134 2.409655 13 H 3.382903 2.975485 3.542519 3.886081 3.431793 14 C 3.144108 3.129745 4.455870 1.333539 2.502550 15 H 3.956333 3.629911 5.341178 2.120920 2.783829 16 H 3.164473 3.526900 4.344792 2.135486 3.500461 17 C 4.970659 4.445602 6.033114 2.498660 1.331431 18 H 5.727551 5.055907 6.720536 3.491219 2.128565 19 H 5.528065 5.173763 6.609562 2.792265 2.122150 6 7 8 9 10 6 C 0.000000 7 H 1.089557 0.000000 8 C 2.783586 3.867410 0.000000 9 H 3.794475 4.878697 1.080617 0.000000 10 C 1.366598 2.150616 2.430576 3.436051 0.000000 11 H 2.158287 2.529126 3.400905 4.354205 1.089603 12 C 2.435964 3.446228 1.378934 2.188346 1.464244 13 H 3.360300 4.293565 2.168572 2.594369 2.199551 14 C 2.517480 2.868978 3.437136 4.027641 3.677248 15 H 3.501727 3.922476 3.777012 4.135958 4.551208 16 H 2.840100 2.840713 4.321873 4.941354 4.114333 17 C 3.350759 4.090173 2.494795 3.062922 3.603071 18 H 4.215139 5.010491 2.796667 3.127012 4.185157 19 H 3.683632 4.179154 3.485102 4.092733 4.199813 11 12 13 14 15 11 H 0.000000 12 C 2.201863 0.000000 13 H 2.530166 1.084320 0.000000 14 C 4.633971 4.028998 5.008178 0.000000 15 H 5.566588 4.652756 5.615046 1.082275 0.000000 16 H 4.932455 4.700862 5.622877 1.078886 1.805303 17 C 4.509340 3.354985 4.316786 3.351837 3.424065 18 H 5.008107 3.664008 4.458623 4.373543 4.360839 19 H 5.045095 4.245497 5.256592 3.400766 3.414963 16 17 18 19 16 H 0.000000 17 C 4.353619 0.000000 18 H 5.399274 1.080453 0.000000 19 H 4.303496 1.081396 1.808184 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 16 0 -1.737309 0.419040 -0.229369 2 8 0 -0.999754 0.049768 -1.389719 3 8 0 -2.840627 -0.260155 0.369929 4 6 0 0.971551 0.941101 0.339193 5 6 0 1.906035 -0.054556 -0.252501 6 6 0 0.094421 0.236711 1.310605 7 1 0 -0.171607 0.789596 2.210983 8 6 0 1.094988 -1.119781 -0.904603 9 1 0 1.214711 -1.333289 -1.957130 10 6 0 -0.115556 -1.109368 1.203044 11 1 0 -0.629531 -1.686163 1.971401 12 6 0 0.233416 -1.777543 -0.052253 13 1 0 -0.330896 -2.655419 -0.346595 14 6 0 0.845514 2.204656 -0.068074 15 1 0 1.484206 2.636336 -0.827709 16 1 0 0.134773 2.905814 0.340850 17 6 0 3.185571 -0.189926 0.089801 18 1 0 3.810125 -1.005954 -0.243979 19 1 0 3.712579 0.539787 0.689133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8527379 0.8812561 0.7795841 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.7185773648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999860 -0.007341 -0.008465 -0.012447 Ang= -1.92 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) = 0.229479318087E-01 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 1.0007 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 16 -0.016543319 0.005556286 -0.005283410 2 8 -0.001724556 -0.003435834 -0.011544243 3 8 -0.000053608 0.002637990 0.000048943 4 6 -0.001231336 -0.000414413 -0.003868126 5 6 -0.005779494 -0.000933270 0.004482290 6 6 0.006956385 -0.000198344 0.015858456 7 1 -0.002382380 0.000748672 -0.001456715 8 6 -0.013140753 -0.006261120 0.026639876 9 1 0.002634663 -0.002884689 0.002743579 10 6 0.003547278 -0.000082322 -0.001234761 11 1 -0.000261716 0.000271178 -0.000578377 12 6 0.017133197 0.002560393 -0.022351225 13 1 0.001587044 -0.000863089 0.001185906 14 6 0.005667309 0.003578067 0.005074837 15 1 -0.000302101 0.000032877 -0.000131394 16 1 -0.000186602 -0.000072002 -0.000050222 17 6 0.004199287 0.000079600 -0.009920901 18 1 -0.000121730 -0.000018536 -0.000012454 19 1 0.000002432 -0.000301442 0.000397939 ------------------------------------------------------------------- Cartesian Forces: Max 0.026639876 RMS 0.007030293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024777683 RMS 0.003694502 Search for a saddle point. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- 0.00054 0.00494 0.00940 0.00997 0.01547 Eigenvalues --- 0.01767 0.01785 0.01912 0.01953 0.02344 Eigenvalues --- 0.02451 0.02997 0.03151 0.03457 0.04095 Eigenvalues --- 0.04343 0.04577 0.04946 0.05829 0.06991 Eigenvalues --- 0.07663 0.08467 0.08625 0.09630 0.10020 Eigenvalues --- 0.10065 0.10621 0.10899 0.12170 0.13818 Eigenvalues --- 0.15762 0.24302 0.25184 0.26204 0.26838 Eigenvalues --- 0.26917 0.27410 0.27890 0.28030 0.30319 Eigenvalues --- 0.32286 0.33037 0.35618 0.45797 0.47958 Eigenvalues --- 0.52017 0.65075 0.77005 0.791701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D9 D10 D11 D2 D8 1 0.28995 0.28506 0.25612 -0.23386 0.22694 D7 D6 D1 D15 D5 1 0.22252 0.22219 -0.22116 0.22101 0.20576 RFO step: Lambda0=4.291386283D-03 Lambda=-1.24812015D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09054704 RMS(Int)= 0.05877675 Iteration 2 RMS(Cart)= 0.06700459 RMS(Int)= 0.00837088 Iteration 3 RMS(Cart)= 0.00580546 RMS(Int)= 0.00653053 Iteration 4 RMS(Cart)= 0.00002273 RMS(Int)= 0.00653051 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00653051 Iteration 1 RMS(Cart)= 0.00025609 RMS(Int)= 0.00010116 Iteration 2 RMS(Cart)= 0.00005008 RMS(Int)= 0.00010903 Iteration 3 RMS(Cart)= 0.00001062 RMS(Int)= 0.00011248 Iteration 4 RMS(Cart)= 0.00000223 RMS(Int)= 0.00011328 Iteration 5 RMS(Cart)= 0.00000047 RMS(Int)= 0.00011345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69030 0.00981 0.00000 0.06158 0.06552 2.75582 R2 2.69760 -0.00009 0.00000 -0.00925 -0.00925 2.68835 R3 4.53534 0.01545 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.01011 0.00000 0.00000 0.00000 4.62544 R5 2.81226 0.00154 0.00000 0.01018 0.01025 2.82252 R6 2.80875 0.00209 0.00000 0.02774 0.02636 2.83511 R7 2.52002 -0.00039 0.00000 -0.00508 -0.00508 2.51494 R8 2.81419 0.00051 0.00000 0.01496 0.01791 2.83210 R9 2.51604 0.00064 0.00000 0.00044 0.00044 2.51648 R10 2.05896 0.00014 0.00000 0.00025 0.00025 2.05921 R11 2.58250 -0.00269 0.00000 -0.01891 -0.02012 2.56238 R12 2.04207 -0.00025 0.00000 0.00570 0.00570 2.04777 R13 2.60581 -0.02478 0.00000 -0.11638 -0.12003 2.48577 R14 2.05905 -0.00035 0.00000 0.00032 0.00032 2.05938 R15 2.76702 0.00273 0.00000 -0.00175 -0.00669 2.76033 R16 2.04907 -0.00039 0.00000 0.00760 0.00760 2.05667 R17 2.04520 -0.00009 0.00000 0.00013 0.00013 2.04534 R18 2.03880 0.00003 0.00000 0.00148 0.00148 2.04028 R19 2.04176 -0.00003 0.00000 0.00099 0.00099 2.04275 R20 2.04354 -0.00013 0.00000 -0.00141 -0.00141 2.04213 A1 2.23850 0.00010 0.00000 0.04906 0.06073 2.29923 A2 1.67888 -0.00227 0.00000 0.03474 0.00379 1.68267 A3 1.85914 0.00047 0.00000 -0.05992 -0.05054 1.80860 A4 1.98862 -0.00133 0.00000 0.05950 0.02354 2.01216 A5 1.88952 -0.00131 0.00000 -0.01602 -0.01442 1.87509 A6 2.17956 0.00198 0.00000 0.01803 0.01607 2.19563 A7 2.20541 -0.00062 0.00000 -0.00707 -0.00805 2.19736 A8 1.88670 0.00230 0.00000 0.02487 0.01756 1.90426 A9 2.17641 -0.00047 0.00000 -0.01294 -0.00807 2.16834 A10 2.16910 -0.00163 0.00000 -0.01845 -0.01582 2.15328 A11 1.56583 0.00000 0.00000 -0.08598 -0.09741 1.46842 A12 1.88110 -0.00172 0.00000 -0.01134 -0.00037 1.88073 A13 1.47772 0.00135 0.00000 0.08059 0.07703 1.55475 A14 2.03051 0.00037 0.00000 0.01083 0.01264 2.04315 A15 2.10137 -0.00334 0.00000 -0.00772 -0.00629 2.09509 A16 2.12627 0.00289 0.00000 -0.00036 -0.00291 2.12336 A17 1.78349 -0.00104 0.00000 0.04389 0.03941 1.82290 A18 1.56698 -0.00072 0.00000 0.00997 0.02033 1.58731 A19 1.38545 0.00275 0.00000 -0.07890 -0.08649 1.29896 A20 2.10307 -0.00120 0.00000 -0.03678 -0.03685 2.06622 A21 1.99415 0.00132 0.00000 0.02838 0.03086 2.02501 A22 2.18589 -0.00013 0.00000 0.00886 0.00577 2.19166 A23 2.13932 -0.00057 0.00000 -0.00446 -0.00291 2.13641 A24 2.07183 0.00084 0.00000 0.01695 0.01382 2.08565 A25 2.06622 -0.00016 0.00000 -0.00966 -0.00885 2.05737 A26 2.05009 0.00403 0.00000 0.01770 0.01833 2.06843 A27 2.14548 -0.00213 0.00000 0.01290 0.01252 2.15800 A28 2.06932 -0.00156 0.00000 -0.02920 -0.03051 2.03881 A29 2.13710 0.00026 0.00000 0.00279 0.00277 2.13987 A30 2.16795 -0.00019 0.00000 -0.00076 -0.00077 2.16718 A31 1.97750 -0.00006 0.00000 -0.00240 -0.00242 1.97508 A32 2.15662 -0.00036 0.00000 -0.00393 -0.00393 2.15269 A33 2.14388 0.00050 0.00000 0.00681 0.00681 2.15069 A34 1.98139 -0.00013 0.00000 -0.00308 -0.00308 1.97830 D1 -1.71010 0.00065 0.00000 -0.35510 -0.35104 -2.06114 D2 0.32726 -0.00078 0.00000 -0.37949 -0.38648 -0.05921 D3 0.76819 0.00199 0.00000 0.35936 0.35421 1.12240 D4 2.82190 0.00211 0.00000 0.33812 0.33511 -3.12617 D5 -1.33628 0.00543 0.00000 0.36247 0.35856 -0.97772 D6 3.08924 0.00116 0.00000 0.40675 0.40276 -2.79119 D7 -1.14024 0.00127 0.00000 0.38551 0.38366 -0.75658 D8 0.98477 0.00459 0.00000 0.40986 0.40711 1.39188 D9 -1.17317 -0.00250 0.00000 0.37131 0.37412 -0.79905 D10 2.99427 -0.00095 0.00000 0.40118 0.40095 -2.88797 D11 0.79513 -0.00060 0.00000 0.38330 0.38655 1.18168 D12 1.02112 -0.00381 0.00000 -0.03478 -0.03747 0.98365 D13 -1.79363 -0.00422 0.00000 -0.01204 -0.01593 -1.80955 D14 -1.98650 -0.00410 0.00000 0.00500 0.00614 -1.98036 D15 1.48194 -0.00450 0.00000 0.02774 0.02768 1.50962 D16 -1.86626 0.00049 0.00000 -0.07800 -0.06677 -1.93303 D17 2.50105 0.00236 0.00000 -0.02198 -0.01781 2.48324 D18 -0.40637 0.00228 0.00000 -0.03465 -0.03400 -0.44036 D19 1.13883 0.00103 0.00000 -0.11609 -0.10808 1.03075 D20 -0.77704 0.00290 0.00000 -0.06007 -0.05913 -0.83616 D21 2.59873 0.00283 0.00000 -0.07274 -0.07531 2.52342 D22 -0.08845 0.00041 0.00000 -0.02507 -0.02723 -0.11568 D23 3.09413 0.00000 0.00000 -0.01324 -0.01540 3.07873 D24 -3.07187 0.00007 0.00000 0.02202 0.02418 -3.04769 D25 0.11071 -0.00034 0.00000 0.03385 0.03601 0.14673 D26 0.43171 0.00479 0.00000 0.00025 -0.00934 0.42237 D27 2.12547 0.00293 0.00000 0.02871 0.02694 2.15241 D28 -1.02939 0.00196 0.00000 0.06418 0.06478 -0.96461 D29 -3.03503 0.00546 0.00000 -0.02115 -0.02894 -3.06396 D30 -1.34126 0.00360 0.00000 0.00732 0.00734 -1.33392 D31 1.78706 0.00263 0.00000 0.04279 0.04518 1.83224 D32 2.98208 0.00058 0.00000 -0.01402 -0.01396 2.96812 D33 -0.21790 0.00093 0.00000 -0.01844 -0.01838 -0.23628 D34 0.21877 -0.00064 0.00000 0.00441 0.00435 0.22312 D35 -2.98121 -0.00029 0.00000 -0.00001 -0.00007 -2.98129 D36 -1.79032 0.00113 0.00000 -0.01900 -0.03020 -1.82052 D37 1.23365 0.00227 0.00000 0.00894 -0.00758 1.22607 D38 2.98266 -0.00010 0.00000 0.03247 0.03691 3.01957 D39 -0.27657 0.00105 0.00000 0.06042 0.05954 -0.21702 D40 0.08832 0.00023 0.00000 0.01766 0.01789 0.10621 D41 3.11229 0.00137 0.00000 0.04560 0.04052 -3.13038 D42 -1.37799 -0.00081 0.00000 -0.06571 -0.05273 -1.43072 D43 1.55605 0.00100 0.00000 -0.06134 -0.05439 1.50166 D44 0.34446 -0.00094 0.00000 -0.05441 -0.05173 0.29274 D45 -3.00468 0.00087 0.00000 -0.05004 -0.05338 -3.05807 D46 -2.81113 -0.00197 0.00000 -0.01737 -0.01115 -2.82228 D47 0.12291 -0.00016 0.00000 -0.01301 -0.01281 0.11010 D48 0.32017 -0.00010 0.00000 -0.00492 -0.00618 0.31400 D49 -2.62319 -0.00172 0.00000 -0.01396 -0.00944 -2.63263 D50 -2.93407 0.00096 0.00000 0.02210 0.01575 -2.91832 D51 0.40576 -0.00066 0.00000 0.01306 0.01248 0.41824 Item Value Threshold Converged? Maximum Force 0.024858 0.000450 NO RMS Force 0.003244 0.000300 NO Maximum Displacement 1.149602 0.001800 NO RMS Displacement 0.151543 0.001200 NO Predicted change in Energy=-5.125986D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.393036 0.862823 -0.358549 2 8 0 -1.032609 -0.426171 -0.937574 3 8 0 -2.565773 1.303589 0.315426 4 6 0 1.243037 0.900382 0.211137 5 6 0 1.941731 -0.419000 0.167181 6 6 0 0.280737 0.861336 1.361474 7 1 0 0.162945 1.776828 1.940627 8 6 0 0.921104 -1.511266 0.060779 9 1 0 0.987891 -2.199226 -0.773791 10 6 0 -0.203533 -0.326358 1.801332 11 1 0 -0.814363 -0.411338 2.699817 12 6 0 -0.006637 -1.527095 0.993176 13 1 0 -0.761716 -2.306148 1.079315 14 6 0 1.301539 1.843869 -0.725651 15 1 0 1.961638 1.776573 -1.580761 16 1 0 0.741271 2.766219 -0.693177 17 6 0 3.189253 -0.620502 0.587205 18 1 0 3.628679 -1.602270 0.694673 19 1 0 3.879434 0.183292 0.800201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.458316 0.000000 3 O 1.422613 2.629196 0.000000 4 C 2.697190 2.873646 3.831512 0.000000 5 C 3.611113 3.172890 4.827720 1.493611 0.000000 6 C 2.400000 2.944176 3.064706 1.500274 2.413399 7 H 2.922789 3.816621 3.211096 2.219435 3.336293 8 C 3.341763 2.447679 4.488492 2.437682 1.498682 9 H 3.900947 2.693133 5.107312 3.262323 2.228104 10 C 2.737546 2.863379 3.231845 2.475111 2.698368 11 H 3.363324 3.643963 3.419610 3.485259 3.743041 12 C 3.075869 2.447947 3.875731 2.840055 2.388783 13 H 3.536721 2.770476 4.107110 3.880026 3.420811 14 C 2.891012 3.262858 4.041268 1.330850 2.515466 15 H 3.685456 3.772438 4.931196 2.120141 2.806464 16 H 2.879264 3.660292 3.754079 2.133284 3.510974 17 C 4.908368 4.492975 6.074234 2.498454 1.331666 18 H 5.692415 5.076912 6.852670 3.491184 2.127010 19 H 5.440902 5.245900 6.559784 2.794961 2.125597 6 7 8 9 10 6 C 0.000000 7 H 1.089688 0.000000 8 C 2.780488 3.862667 0.000000 9 H 3.798219 4.884425 1.083632 0.000000 10 C 1.355953 2.139416 2.387119 3.399763 0.000000 11 H 2.147115 2.513875 3.344578 4.302396 1.089775 12 C 2.433687 3.441269 1.315415 2.136122 1.460704 13 H 3.346532 4.274056 2.121588 2.550796 2.180011 14 C 2.522598 2.899988 3.467007 4.055529 3.655239 15 H 3.509962 3.954171 3.819327 4.172094 4.533083 16 H 2.839412 2.872329 4.347145 4.972220 4.084025 17 C 3.354818 4.091147 2.493007 3.031612 3.615470 18 H 4.209833 4.998201 2.782277 3.080017 4.187898 19 H 3.704780 4.201455 3.488551 4.063848 4.234693 11 12 13 14 15 11 H 0.000000 12 C 2.193162 0.000000 13 H 2.493813 1.088342 0.000000 14 C 4.614849 4.003635 4.973688 0.000000 15 H 5.551260 4.627471 5.582229 1.082346 0.000000 16 H 4.901966 4.672869 5.579392 1.079669 1.804578 17 C 4.531646 3.346705 4.323625 3.370487 3.457323 18 H 5.017921 3.648325 4.463067 4.394175 4.401501 19 H 5.098417 4.250201 5.274040 3.425096 3.447531 16 17 18 19 16 H 0.000000 17 C 4.370569 0.000000 18 H 5.417283 1.080978 0.000000 19 H 4.330099 1.080649 1.806169 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 16 0 -1.709601 0.281708 -0.318959 2 8 0 -1.016900 -0.506101 -1.331978 3 8 0 -2.878657 0.020203 0.448341 4 6 0 0.817295 1.015204 0.274011 5 6 0 1.897429 0.125404 -0.247947 6 6 0 0.055185 0.238686 1.306981 7 1 0 -0.288226 0.785493 2.184756 8 6 0 1.282256 -1.135140 -0.775809 9 1 0 1.475195 -1.410394 -1.805988 10 6 0 0.035855 -1.116315 1.259988 11 1 0 -0.409487 -1.721788 2.049090 12 6 0 0.520644 -1.801537 0.064536 13 1 0 0.074550 -2.767990 -0.162306 14 6 0 0.460577 2.190096 -0.239355 15 1 0 1.006550 2.664741 -1.044400 16 1 0 -0.361771 2.786850 0.125767 17 6 0 3.181419 0.228259 0.089874 18 1 0 3.925283 -0.511719 -0.170153 19 1 0 3.592024 1.086711 0.601992 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8371538 0.8860091 0.7778790 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.5185012044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997661 0.051194 0.000921 -0.045280 Ang= 7.84 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) = 0.241357825589E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 1.0007 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 16 -0.006812882 -0.020749193 -0.018424563 2 8 -0.015140385 0.025625818 0.001437767 3 8 0.000387776 -0.001273008 -0.000648742 4 6 -0.005264049 -0.009021624 0.002601018 5 6 -0.005316326 0.001367893 0.007829344 6 6 0.014193343 0.006911297 0.007338086 7 1 -0.001886831 0.001545106 -0.002775474 8 6 0.041174814 -0.001350203 -0.030661366 9 1 0.004097614 -0.004223048 0.001412219 10 6 -0.001863728 0.001675538 0.009658126 11 1 -0.000371791 0.000523029 0.000199704 12 6 -0.034926189 -0.004441349 0.027754381 13 1 0.000165994 -0.002522395 0.001419136 14 6 0.007304310 0.005307359 0.003082076 15 1 0.000015677 0.000065023 -0.000015416 16 1 0.000476729 0.000686868 -0.000021143 17 6 0.003898155 -0.000252312 -0.010580655 18 1 -0.000025805 0.000010286 -0.000042626 19 1 -0.000106425 0.000114915 0.000438128 ------------------------------------------------------------------- Cartesian Forces: Max 0.041174814 RMS 0.011271732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044010602 RMS 0.005720413 Search for a saddle point. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00188 0.00410 0.00939 0.01009 0.01549 Eigenvalues --- 0.01767 0.01776 0.01916 0.01955 0.02351 Eigenvalues --- 0.02429 0.03005 0.03169 0.03472 0.04040 Eigenvalues --- 0.04339 0.04578 0.04757 0.05722 0.07023 Eigenvalues --- 0.07589 0.08466 0.08622 0.09710 0.09868 Eigenvalues --- 0.10076 0.10609 0.10893 0.12059 0.13762 Eigenvalues --- 0.15690 0.24336 0.25188 0.26264 0.26838 Eigenvalues --- 0.26917 0.27463 0.27888 0.28030 0.30297 Eigenvalues --- 0.32431 0.33478 0.35755 0.45973 0.47998 Eigenvalues --- 0.52104 0.65091 0.77013 0.791831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D9 D6 D11 D2 D8 1 0.31149 0.31113 0.30766 -0.30369 0.29400 D7 D10 D1 D3 D5 1 0.28936 0.28451 -0.27517 0.25131 0.23418 RFO step: Lambda0=5.125856309D-03 Lambda=-1.71257764D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09958758 RMS(Int)= 0.03232896 Iteration 2 RMS(Cart)= 0.03441010 RMS(Int)= 0.00447789 Iteration 3 RMS(Cart)= 0.00170137 RMS(Int)= 0.00422143 Iteration 4 RMS(Cart)= 0.00000377 RMS(Int)= 0.00422143 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00422143 Iteration 1 RMS(Cart)= 0.00017536 RMS(Int)= 0.00003374 Iteration 2 RMS(Cart)= 0.00001536 RMS(Int)= 0.00003592 Iteration 3 RMS(Cart)= 0.00000310 RMS(Int)= 0.00003687 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00003709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75582 -0.01916 0.00000 -0.03747 -0.03444 2.72137 R2 2.68835 -0.00102 0.00000 0.00399 0.00399 2.69234 R3 4.53534 0.01609 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.01475 0.00000 0.00000 0.00000 4.62544 R5 2.82252 -0.00035 0.00000 -0.00521 -0.00621 2.81630 R6 2.83511 0.00117 0.00000 -0.01264 -0.01345 2.82166 R7 2.51494 0.00249 0.00000 0.00543 0.00543 2.52038 R8 2.83210 -0.00035 0.00000 -0.00953 -0.00996 2.82214 R9 2.51648 0.00033 0.00000 0.00223 0.00223 2.51872 R10 2.05921 0.00003 0.00000 -0.00029 -0.00029 2.05892 R11 2.56238 0.00671 0.00000 0.01604 0.01489 2.57727 R12 2.04777 0.00185 0.00000 -0.00063 -0.00063 2.04714 R13 2.48577 0.04401 0.00000 0.06818 0.06746 2.55323 R14 2.05938 0.00033 0.00000 0.00021 0.00021 2.05958 R15 2.76033 0.00414 0.00000 0.00960 0.00753 2.76786 R16 2.05667 0.00180 0.00000 -0.00173 -0.00173 2.05493 R17 2.04534 0.00002 0.00000 -0.00042 -0.00042 2.04491 R18 2.04028 0.00034 0.00000 -0.00093 -0.00093 2.03935 R19 2.04275 -0.00002 0.00000 -0.00071 -0.00071 2.04204 R20 2.04213 0.00010 0.00000 0.00031 0.00031 2.04244 A1 2.29923 0.00183 0.00000 -0.04850 -0.04493 2.25430 A2 1.68267 0.00236 0.00000 0.01660 -0.00001 1.68266 A3 1.80860 -0.00170 0.00000 0.02601 0.03329 1.84190 A4 2.01216 0.00323 0.00000 0.02199 -0.00213 2.01003 A5 1.87509 0.00663 0.00000 0.04481 0.04700 1.92210 A6 2.19563 -0.00471 0.00000 -0.02147 -0.02306 2.17256 A7 2.19736 -0.00172 0.00000 -0.01708 -0.01867 2.17869 A8 1.90426 0.00045 0.00000 0.03040 0.02365 1.92791 A9 2.16834 -0.00015 0.00000 -0.01240 -0.00795 2.16039 A10 2.15328 0.00032 0.00000 -0.00764 -0.00557 2.14770 A11 1.46842 -0.00041 0.00000 0.05526 0.04770 1.51611 A12 1.88073 0.00240 0.00000 -0.00931 -0.00271 1.87802 A13 1.55475 -0.00106 0.00000 -0.03123 -0.03246 1.52229 A14 2.04315 -0.00099 0.00000 -0.01052 -0.00992 2.03323 A15 2.09509 0.00401 0.00000 -0.00280 -0.00264 2.09245 A16 2.12336 -0.00301 0.00000 0.01038 0.01005 2.13342 A17 1.82290 -0.00078 0.00000 -0.10120 -0.10577 1.71713 A18 1.58731 0.00226 0.00000 0.00088 0.00838 1.59568 A19 1.29896 -0.00123 0.00000 0.10939 0.10413 1.40309 A20 2.06622 0.00087 0.00000 0.00294 0.00299 2.06921 A21 2.02501 -0.00158 0.00000 -0.00770 -0.00485 2.02016 A22 2.19166 0.00072 0.00000 0.00521 0.00213 2.19378 A23 2.13641 0.00015 0.00000 -0.00304 -0.00115 2.13526 A24 2.08565 -0.00086 0.00000 0.00578 0.00210 2.08775 A25 2.05737 0.00061 0.00000 -0.00337 -0.00189 2.05548 A26 2.06843 -0.00572 0.00000 0.00421 0.00467 2.07310 A27 2.15800 0.00220 0.00000 -0.00740 -0.00760 2.15040 A28 2.03881 0.00323 0.00000 0.00420 0.00328 2.04209 A29 2.13987 -0.00020 0.00000 -0.00058 -0.00061 2.13926 A30 2.16718 0.00050 0.00000 -0.00006 -0.00008 2.16709 A31 1.97508 -0.00032 0.00000 0.00120 0.00118 1.97626 A32 2.15269 -0.00001 0.00000 0.00167 0.00167 2.15436 A33 2.15069 -0.00003 0.00000 -0.00179 -0.00179 2.14890 A34 1.97830 0.00006 0.00000 0.00032 0.00032 1.97862 D1 -2.06114 -0.00288 0.00000 0.27530 0.28027 -1.78087 D2 -0.05921 -0.00192 0.00000 0.30409 0.30368 0.24446 D3 1.12240 -0.00252 0.00000 -0.26072 -0.25982 0.86258 D4 -3.12617 -0.00357 0.00000 -0.25525 -0.25533 2.90169 D5 -0.97772 -0.00673 0.00000 -0.25756 -0.25676 -1.23447 D6 -2.79119 -0.00010 0.00000 -0.29609 -0.29603 -3.08721 D7 -0.75658 -0.00116 0.00000 -0.29063 -0.29153 -1.04811 D8 1.39188 -0.00432 0.00000 -0.29293 -0.29296 1.09892 D9 -0.79905 0.00261 0.00000 -0.35560 -0.34981 -1.14887 D10 -2.88797 0.00114 0.00000 -0.34215 -0.34037 3.05485 D11 1.18168 0.00090 0.00000 -0.32678 -0.32589 0.85580 D12 0.98365 -0.00128 0.00000 -0.07000 -0.07294 0.91072 D13 -1.80955 -0.00318 0.00000 -0.09986 -0.10381 -1.91336 D14 -1.98036 -0.00246 0.00000 -0.10570 -0.10624 -2.08660 D15 1.50962 -0.00437 0.00000 -0.13556 -0.13711 1.37251 D16 -1.93303 0.00483 0.00000 0.07930 0.08544 -1.84759 D17 2.48324 0.00238 0.00000 0.06248 0.06518 2.54842 D18 -0.44036 0.00276 0.00000 0.07584 0.07598 -0.36438 D19 1.03075 0.00563 0.00000 0.11448 0.11836 1.14911 D20 -0.83616 0.00318 0.00000 0.09767 0.09809 -0.73807 D21 2.52342 0.00356 0.00000 0.11103 0.10890 2.63232 D22 -0.11568 0.00103 0.00000 0.02675 0.02497 -0.09071 D23 3.07873 0.00160 0.00000 0.01274 0.01096 3.08970 D24 -3.04769 -0.00108 0.00000 -0.02118 -0.01940 -3.06709 D25 0.14673 -0.00051 0.00000 -0.03519 -0.03341 0.11331 D26 0.42237 0.00097 0.00000 0.12808 0.11908 0.54145 D27 2.15241 0.00349 0.00000 0.07057 0.06890 2.22131 D28 -0.96461 0.00298 0.00000 0.05165 0.05177 -0.91284 D29 -3.06396 0.00274 0.00000 0.15639 0.14904 -2.91492 D30 -1.33392 0.00527 0.00000 0.09888 0.09887 -1.23506 D31 1.83224 0.00475 0.00000 0.07995 0.08174 1.91398 D32 2.96812 0.00112 0.00000 0.01886 0.01843 2.98655 D33 -0.23628 0.00147 0.00000 0.02319 0.02276 -0.21352 D34 0.22312 -0.00106 0.00000 -0.02209 -0.02166 0.20145 D35 -2.98129 -0.00070 0.00000 -0.01776 -0.01733 -2.99862 D36 -1.82052 -0.00265 0.00000 0.02480 0.01830 -1.80222 D37 1.22607 -0.00380 0.00000 0.01680 0.00701 1.23308 D38 3.01957 -0.00120 0.00000 -0.02121 -0.01826 3.00131 D39 -0.21702 -0.00235 0.00000 -0.02921 -0.02955 -0.24658 D40 0.10621 -0.00112 0.00000 -0.00447 -0.00416 0.10205 D41 -3.13038 -0.00226 0.00000 -0.01247 -0.01545 3.13735 D42 -1.43072 0.00241 0.00000 0.07049 0.07906 -1.35166 D43 1.50166 0.00102 0.00000 0.07689 0.08155 1.58321 D44 0.29274 0.00129 0.00000 0.00688 0.00903 0.30176 D45 -3.05807 -0.00009 0.00000 0.01328 0.01152 -3.04655 D46 -2.82228 0.00074 0.00000 -0.01353 -0.00950 -2.83178 D47 0.11010 -0.00065 0.00000 -0.00713 -0.00701 0.10309 D48 0.31400 -0.00243 0.00000 -0.02078 -0.02122 0.29278 D49 -2.63263 -0.00111 0.00000 -0.02534 -0.02223 -2.65486 D50 -2.91832 -0.00354 0.00000 -0.02843 -0.03197 -2.95029 D51 0.41824 -0.00223 0.00000 -0.03299 -0.03299 0.38525 Item Value Threshold Converged? Maximum Force 0.043779 0.000450 NO RMS Force 0.005354 0.000300 NO Maximum Displacement 0.810335 0.001800 NO RMS Displacement 0.123906 0.001200 NO Predicted change in Energy=-8.082824D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.444171 0.811467 -0.346764 2 8 0 -0.869089 -0.284584 -1.082842 3 8 0 -2.685696 0.874778 0.349261 4 6 0 1.247609 0.903957 0.239378 5 6 0 1.911321 -0.427844 0.156597 6 6 0 0.249907 0.912682 1.350250 7 1 0 0.125400 1.854111 1.884376 8 6 0 0.891034 -1.516366 0.090107 9 1 0 0.957456 -2.240032 -0.713279 10 6 0 -0.248963 -0.264537 1.824940 11 1 0 -0.877569 -0.315196 2.713837 12 6 0 -0.052652 -1.496110 1.056829 13 1 0 -0.800598 -2.276494 1.175445 14 6 0 1.396181 1.878714 -0.658732 15 1 0 2.085570 1.805189 -1.489589 16 1 0 0.877625 2.824273 -0.618261 17 6 0 3.183937 -0.643586 0.488840 18 1 0 3.621917 -1.628883 0.560022 19 1 0 3.892374 0.153997 0.662425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.440089 0.000000 3 O 1.424725 2.587488 0.000000 4 C 2.756411 2.764291 3.934948 0.000000 5 C 3.612283 3.047525 4.781893 1.490322 0.000000 6 C 2.400000 2.933518 3.101802 1.493159 2.445836 7 H 2.920385 3.790436 3.349318 2.206392 3.373730 8 C 3.326086 2.447678 4.310188 2.450998 1.493414 9 H 3.900486 2.701226 4.909540 3.297940 2.224986 10 C 2.702333 2.973239 3.068115 2.473684 2.734386 11 H 3.310239 3.796811 3.205710 3.482192 3.785508 12 C 3.038307 2.590860 3.613126 2.849426 2.410145 13 H 3.502401 3.012019 3.763867 3.897005 3.436577 14 C 3.050237 3.160882 4.322691 1.333726 2.500068 15 H 3.840912 3.641786 5.197308 2.122198 2.779699 16 H 3.084775 3.596086 4.175390 2.135427 3.499314 17 C 4.922886 4.361890 6.064445 2.491282 1.332848 18 H 5.695860 4.967421 6.789603 3.486463 2.128705 19 H 5.470781 5.090170 6.624846 2.781400 2.125788 6 7 8 9 10 6 C 0.000000 7 H 1.089533 0.000000 8 C 2.810565 3.894318 0.000000 9 H 3.833847 4.919567 1.083297 0.000000 10 C 1.363835 2.152289 2.424111 3.435198 0.000000 11 H 2.153661 2.529791 3.384483 4.337907 1.089885 12 C 2.445387 3.455506 1.351113 2.169567 1.464686 13 H 3.362285 4.292080 2.148807 2.580574 2.184975 14 C 2.506625 2.843042 3.513189 4.142405 3.669966 15 H 3.497273 3.902346 3.867180 4.270727 4.551913 16 H 2.814827 2.787517 4.398080 5.065825 4.096240 17 C 3.431112 4.188158 2.485586 2.991813 3.703194 18 H 4.295866 5.109872 2.773301 3.015650 4.294784 19 H 3.783685 4.309715 3.482198 4.029600 4.321722 11 12 13 14 15 11 H 0.000000 12 C 2.195614 0.000000 13 H 2.493845 1.087424 0.000000 14 C 4.621407 4.053604 5.045374 0.000000 15 H 5.562824 4.685597 5.665025 1.082121 0.000000 16 H 4.903045 4.726209 5.661417 1.079176 1.804681 17 C 4.642659 3.394837 4.360543 3.297725 3.334231 18 H 5.158494 3.710378 4.511848 4.329260 4.284171 19 H 5.213520 4.294373 5.309845 3.309241 3.259162 16 17 18 19 16 H 0.000000 17 C 4.309385 0.000000 18 H 5.361910 1.080603 0.000000 19 H 4.226019 1.080812 1.806183 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 16 0 -1.710470 0.398314 -0.303089 2 8 0 -0.937946 -0.106116 -1.408807 3 8 0 -2.868572 -0.157463 0.313151 4 6 0 0.908802 0.943935 0.359871 5 6 0 1.878081 -0.011337 -0.247593 6 6 0 0.032535 0.234095 1.338547 7 1 0 -0.282482 0.804459 2.211776 8 6 0 1.163204 -1.202145 -0.796420 9 1 0 1.345937 -1.487012 -1.825493 10 6 0 -0.114156 -1.119676 1.262188 11 1 0 -0.637096 -1.693537 2.027086 12 6 0 0.324686 -1.828588 0.057959 13 1 0 -0.190522 -2.754879 -0.185015 14 6 0 0.735087 2.202879 -0.044740 15 1 0 1.352559 2.660383 -0.806582 16 1 0 -0.000188 2.876217 0.368307 17 6 0 3.186202 -0.002628 0.007802 18 1 0 3.862643 -0.777621 -0.323129 19 1 0 3.682160 0.808388 0.522032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8161913 0.8861282 0.7801062 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2361912318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998955 -0.032129 0.006569 0.031835 Ang= -5.24 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) = 0.167213592558E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 1.0005 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 16 -0.007936448 -0.006064386 -0.013258000 2 8 -0.008892602 0.007497603 -0.002635206 3 8 -0.000382254 0.001324118 0.000027024 4 6 -0.005364915 -0.002919225 -0.002730663 5 6 -0.004695943 -0.000901963 0.010415008 6 6 0.011951871 -0.003135273 0.010673769 7 1 -0.002526290 0.000352374 -0.001946399 8 6 0.006151797 0.001282091 0.002561072 9 1 0.002356841 -0.003307111 0.002974730 10 6 0.002791051 0.001154105 0.000792621 11 1 -0.000288325 0.000476778 -0.000274995 12 6 -0.004458763 0.001902281 -0.002052824 13 1 0.001933373 -0.001694826 0.001188406 14 6 0.006317708 0.003955676 0.003878850 15 1 -0.000190659 0.000026795 -0.000100288 16 1 0.000290053 0.000149131 0.000089254 17 6 0.003021244 -0.000080718 -0.010083457 18 1 0.000020812 -0.000046914 -0.000170733 19 1 -0.000098551 0.000029465 0.000651829 ------------------------------------------------------------------- Cartesian Forces: Max 0.013258000 RMS 0.004534432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014605683 RMS 0.002197480 Search for a saddle point. Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00172 0.00253 0.00945 0.01008 0.01558 Eigenvalues --- 0.01768 0.01812 0.01920 0.02057 0.02429 Eigenvalues --- 0.02453 0.03038 0.03223 0.03504 0.04143 Eigenvalues --- 0.04345 0.04582 0.04921 0.05875 0.07016 Eigenvalues --- 0.07884 0.08470 0.08627 0.09729 0.10061 Eigenvalues --- 0.10289 0.10649 0.10914 0.12248 0.13839 Eigenvalues --- 0.15824 0.24357 0.25218 0.26295 0.26838 Eigenvalues --- 0.26917 0.27484 0.27890 0.28031 0.30381 Eigenvalues --- 0.32563 0.33761 0.36186 0.46183 0.48008 Eigenvalues --- 0.52161 0.65379 0.77028 0.791981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D6 D11 D7 D2 D8 1 0.29629 0.28146 0.27848 -0.27648 0.27608 D9 D1 D10 D3 D4 1 0.26662 -0.26345 0.24764 0.22896 0.21116 RFO step: Lambda0=6.742256456D-03 Lambda=-8.81447985D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08743282 RMS(Int)= 0.04988487 Iteration 2 RMS(Cart)= 0.05465754 RMS(Int)= 0.00712771 Iteration 3 RMS(Cart)= 0.00388213 RMS(Int)= 0.00613818 Iteration 4 RMS(Cart)= 0.00001191 RMS(Int)= 0.00613817 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00613817 Iteration 1 RMS(Cart)= 0.00026046 RMS(Int)= 0.00009436 Iteration 2 RMS(Cart)= 0.00004468 RMS(Int)= 0.00010187 Iteration 3 RMS(Cart)= 0.00000952 RMS(Int)= 0.00010525 Iteration 4 RMS(Cart)= 0.00000205 RMS(Int)= 0.00010605 Iteration 5 RMS(Cart)= 0.00000044 RMS(Int)= 0.00010623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72137 -0.00497 0.00000 0.02421 0.02778 2.74915 R2 2.69234 0.00041 0.00000 0.00547 0.00547 2.69781 R3 4.53534 0.01461 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.00964 0.00000 0.00000 0.00000 4.62544 R5 2.81630 -0.00099 0.00000 0.00072 -0.00045 2.81585 R6 2.82166 -0.00105 0.00000 -0.00716 -0.00922 2.81244 R7 2.52038 0.00113 0.00000 -0.00054 -0.00054 2.51983 R8 2.82214 -0.00158 0.00000 -0.00399 -0.00427 2.81787 R9 2.51872 0.00043 0.00000 0.00075 0.00075 2.51947 R10 2.05892 -0.00036 0.00000 0.00174 0.00174 2.06065 R11 2.57727 -0.00221 0.00000 -0.01493 -0.01450 2.56278 R12 2.04714 0.00015 0.00000 0.00444 0.00444 2.05158 R13 2.55323 0.00027 0.00000 -0.05718 -0.05868 2.49456 R14 2.05958 -0.00008 0.00000 0.00030 0.00030 2.05988 R15 2.76786 -0.00055 0.00000 0.00733 0.00596 2.77381 R16 2.05493 0.00002 0.00000 0.00394 0.00394 2.05888 R17 2.04491 -0.00005 0.00000 -0.00040 -0.00040 2.04451 R18 2.03935 -0.00001 0.00000 -0.00197 -0.00197 2.03737 R19 2.04204 0.00004 0.00000 -0.00046 -0.00046 2.04158 R20 2.04244 0.00006 0.00000 -0.00040 -0.00040 2.04204 A1 2.25430 0.00085 0.00000 -0.05550 -0.04686 2.20745 A2 1.68266 -0.00096 0.00000 -0.07067 -0.09611 1.58655 A3 1.84190 -0.00012 0.00000 0.08756 0.08704 1.92894 A4 2.01003 0.00002 0.00000 -0.01882 -0.05148 1.95855 A5 1.92210 -0.00019 0.00000 -0.01462 -0.01065 1.91144 A6 2.17256 -0.00006 0.00000 0.01816 0.01542 2.18798 A7 2.17869 0.00042 0.00000 0.00308 0.00045 2.17915 A8 1.92791 0.00058 0.00000 0.01870 0.01164 1.93954 A9 2.16039 0.00026 0.00000 -0.00420 0.00033 2.16072 A10 2.14770 -0.00033 0.00000 -0.00009 0.00184 2.14954 A11 1.51611 0.00032 0.00000 0.04465 0.03713 1.55324 A12 1.87802 -0.00039 0.00000 -0.02177 -0.01298 1.86505 A13 1.52229 0.00012 0.00000 -0.01526 -0.01942 1.50287 A14 2.03323 -0.00076 0.00000 -0.01156 -0.01164 2.02159 A15 2.09245 0.00119 0.00000 0.02150 0.02231 2.11475 A16 2.13342 -0.00038 0.00000 -0.01026 -0.01039 2.12303 A17 1.71713 0.00099 0.00000 -0.13970 -0.14693 1.57020 A18 1.59568 0.00010 0.00000 0.01329 0.02496 1.62064 A19 1.40309 0.00042 0.00000 0.12580 0.11805 1.52114 A20 2.06921 0.00013 0.00000 -0.00791 -0.00922 2.06000 A21 2.02016 0.00075 0.00000 0.01280 0.01779 2.03795 A22 2.19378 -0.00087 0.00000 -0.00481 -0.00855 2.18524 A23 2.13526 -0.00035 0.00000 0.00651 0.00840 2.14366 A24 2.08775 0.00009 0.00000 -0.00879 -0.01254 2.07521 A25 2.05548 0.00028 0.00000 0.00060 0.00176 2.05725 A26 2.07310 -0.00087 0.00000 0.00047 0.00025 2.07335 A27 2.15040 -0.00051 0.00000 0.01161 0.01172 2.16212 A28 2.04209 0.00156 0.00000 -0.00859 -0.00957 2.03251 A29 2.13926 0.00008 0.00000 -0.00055 -0.00065 2.13861 A30 2.16709 0.00006 0.00000 -0.00232 -0.00242 2.16468 A31 1.97626 -0.00014 0.00000 0.00369 0.00359 1.97985 A32 2.15436 -0.00008 0.00000 0.00150 0.00149 2.15585 A33 2.14890 0.00008 0.00000 -0.00064 -0.00064 2.14825 A34 1.97862 0.00001 0.00000 -0.00060 -0.00060 1.97802 D1 -1.78087 -0.00057 0.00000 0.34272 0.34012 -1.44074 D2 0.24446 -0.00121 0.00000 0.36761 0.34972 0.59418 D3 0.86258 0.00100 0.00000 -0.27937 -0.27408 0.58850 D4 2.90169 0.00026 0.00000 -0.27907 -0.27563 2.62606 D5 -1.23447 -0.00016 0.00000 -0.29846 -0.29467 -1.52914 D6 -3.08721 0.00143 0.00000 -0.33943 -0.34119 2.85478 D7 -1.04811 0.00069 0.00000 -0.33913 -0.34274 -1.39084 D8 1.09892 0.00027 0.00000 -0.35852 -0.36178 0.73714 D9 -1.14887 -0.00014 0.00000 -0.42209 -0.41772 -1.56658 D10 3.05485 -0.00040 0.00000 -0.40100 -0.39887 2.65598 D11 0.85580 0.00054 0.00000 -0.38197 -0.38377 0.47202 D12 0.91072 -0.00203 0.00000 -0.04907 -0.05141 0.85931 D13 -1.91336 -0.00362 0.00000 -0.09646 -0.10112 -2.01448 D14 -2.08660 -0.00325 0.00000 -0.09722 -0.09652 -2.18312 D15 1.37251 -0.00484 0.00000 -0.14461 -0.14623 1.22628 D16 -1.84759 0.00134 0.00000 0.04448 0.05363 -1.79396 D17 2.54842 0.00170 0.00000 0.04752 0.05085 2.59927 D18 -0.36438 0.00154 0.00000 0.05052 0.05114 -0.31324 D19 1.14911 0.00252 0.00000 0.09435 0.09997 1.24908 D20 -0.73807 0.00288 0.00000 0.09739 0.09720 -0.64087 D21 2.63232 0.00272 0.00000 0.10039 0.09748 2.72980 D22 -0.09071 0.00083 0.00000 0.03444 0.03306 -0.05765 D23 3.08970 0.00094 0.00000 0.00620 0.00482 3.09451 D24 -3.06709 -0.00051 0.00000 -0.01957 -0.01818 -3.08528 D25 0.11331 -0.00040 0.00000 -0.04781 -0.04643 0.06688 D26 0.54145 0.00184 0.00000 0.08846 0.07370 0.61515 D27 2.22131 0.00255 0.00000 0.02346 0.02079 2.24210 D28 -0.91284 0.00084 0.00000 0.01257 0.01312 -0.89972 D29 -2.91492 0.00355 0.00000 0.13453 0.12269 -2.79223 D30 -1.23506 0.00425 0.00000 0.06952 0.06978 -1.16528 D31 1.91398 0.00255 0.00000 0.05863 0.06211 1.97608 D32 2.98655 0.00113 0.00000 0.02987 0.03030 3.01686 D33 -0.21352 0.00154 0.00000 0.03574 0.03617 -0.17735 D34 0.20145 -0.00084 0.00000 -0.02646 -0.02690 0.17456 D35 -2.99862 -0.00042 0.00000 -0.02059 -0.02103 -3.01965 D36 -1.80222 -0.00015 0.00000 0.03568 0.02760 -1.77462 D37 1.23308 0.00004 0.00000 0.01684 0.00364 1.23672 D38 3.00131 -0.00047 0.00000 -0.00497 -0.00180 2.99951 D39 -0.24658 -0.00028 0.00000 -0.02381 -0.02575 -0.27233 D40 0.10205 -0.00060 0.00000 -0.00195 -0.00168 0.10037 D41 3.13735 -0.00042 0.00000 -0.02079 -0.02564 3.11172 D42 -1.35166 -0.00091 0.00000 0.09958 0.11231 -1.23935 D43 1.58321 0.00032 0.00000 0.11879 0.12569 1.70890 D44 0.30176 0.00030 0.00000 0.00088 0.00394 0.30571 D45 -3.04655 0.00153 0.00000 0.02008 0.01732 -3.02923 D46 -2.83178 -0.00155 0.00000 -0.01089 -0.00435 -2.83613 D47 0.10309 -0.00032 0.00000 0.00831 0.00903 0.11212 D48 0.29278 -0.00074 0.00000 -0.00128 -0.00185 0.29093 D49 -2.65486 -0.00167 0.00000 -0.02162 -0.01668 -2.67154 D50 -2.95029 -0.00060 0.00000 -0.01887 -0.02415 -2.97444 D51 0.38525 -0.00153 0.00000 -0.03921 -0.03898 0.34627 Item Value Threshold Converged? Maximum Force 0.004992 0.000450 NO RMS Force 0.001371 0.000300 NO Maximum Displacement 0.937419 0.001800 NO RMS Displacement 0.130174 0.001200 NO Predicted change in Energy=-1.695449D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.495224 0.773411 -0.313635 2 8 0 -0.644387 -0.049768 -1.159130 3 8 0 -2.726146 0.378717 0.292292 4 6 0 1.247236 0.917088 0.241217 5 6 0 1.868426 -0.435073 0.162850 6 6 0 0.239725 0.938709 1.336405 7 1 0 0.106497 1.896401 1.840548 8 6 0 0.828892 -1.504024 0.146900 9 1 0 0.877692 -2.251424 -0.639004 10 6 0 -0.265075 -0.211133 1.848480 11 1 0 -0.902857 -0.234465 2.732157 12 6 0 -0.082825 -1.460918 1.100566 13 1 0 -0.832189 -2.235582 1.259890 14 6 0 1.466626 1.917783 -0.612326 15 1 0 2.174157 1.842784 -1.427373 16 1 0 0.973427 2.875024 -0.559324 17 6 0 3.157034 -0.674575 0.407135 18 1 0 3.580085 -1.667336 0.458444 19 1 0 3.890496 0.109916 0.526746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.454789 0.000000 3 O 1.427620 2.573702 0.000000 4 C 2.801712 2.544410 4.010015 0.000000 5 C 3.605775 2.865366 4.667879 1.490086 0.000000 6 C 2.400000 2.826028 3.193768 1.488281 2.432524 7 H 2.909831 3.653692 3.567117 2.195040 3.369694 8 C 3.286384 2.447678 4.025438 2.458799 1.491155 9 H 3.858267 2.726636 4.557697 3.309202 2.218931 10 C 2.675319 3.035726 2.970945 2.478560 2.728245 11 H 3.262447 3.904233 3.106979 3.486223 3.784387 12 C 2.997843 2.722668 3.320347 2.857001 2.395632 13 H 3.459716 3.265687 3.370145 3.911653 3.426171 14 C 3.189256 2.937112 4.557016 1.333438 2.509636 15 H 3.980996 3.405569 5.395712 2.121388 2.794801 16 H 3.251366 3.395806 4.543527 2.132921 3.504183 17 C 4.925411 4.158650 5.977827 2.491635 1.333247 18 H 5.684374 4.804085 6.631929 3.488354 2.129701 19 H 5.491124 4.840748 6.626249 2.778466 2.125606 6 7 8 9 10 6 C 0.000000 7 H 1.090452 0.000000 8 C 2.780105 3.866936 0.000000 9 H 3.806073 4.893606 1.085649 0.000000 10 C 1.356164 2.140053 2.400772 3.414129 0.000000 11 H 2.151733 2.520783 3.360698 4.313144 1.090044 12 C 2.432667 3.443110 1.320063 2.138597 1.467840 13 H 3.351265 4.276865 2.129111 2.555336 2.183220 14 C 2.502283 2.804817 3.562568 4.210682 3.686005 15 H 3.492541 3.867480 3.935632 4.366336 4.571612 16 H 2.807387 2.732885 4.437985 5.127962 4.105578 17 C 3.460769 4.239148 2.485146 2.962475 3.742069 18 H 4.326695 5.164905 2.773588 2.974640 4.340274 19 H 3.830219 4.385916 3.481739 4.001486 4.372507 11 12 13 14 15 11 H 0.000000 12 C 2.199711 0.000000 13 H 2.485364 1.089510 0.000000 14 C 4.629490 4.092727 5.102958 0.000000 15 H 5.575362 4.732747 5.735204 1.081909 0.000000 16 H 4.901347 4.761439 5.717349 1.078131 1.805764 17 C 4.699163 3.405271 4.367817 3.258389 3.266276 18 H 5.226821 3.724492 4.520330 4.297247 4.225385 19 H 5.287595 4.310925 5.323778 3.231256 3.125257 16 17 18 19 16 H 0.000000 17 C 4.278065 0.000000 18 H 5.335124 1.080360 0.000000 19 H 4.163492 1.080602 1.805448 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 16 0 -1.721018 0.503456 -0.241680 2 8 0 -0.785541 0.331215 -1.342418 3 8 0 -2.825831 -0.343910 0.073691 4 6 0 0.978403 0.879464 0.407423 5 6 0 1.825655 -0.146347 -0.263571 6 6 0 0.046101 0.211367 1.355811 7 1 0 -0.227556 0.789023 2.239276 8 6 0 0.994439 -1.260236 -0.803824 9 1 0 1.131847 -1.541546 -1.843352 10 6 0 -0.215839 -1.116127 1.264548 11 1 0 -0.788750 -1.658408 2.016811 12 6 0 0.144484 -1.827218 0.032043 13 1 0 -0.444422 -2.711942 -0.207720 14 6 0 0.967496 2.180991 0.117655 15 1 0 1.630321 2.619173 -0.616638 16 1 0 0.315065 2.898491 0.588711 17 6 0 3.147936 -0.229184 -0.114377 18 1 0 3.743636 -1.038248 -0.511535 19 1 0 3.735073 0.533467 0.376880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8041843 0.9090613 0.7859707 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4781164747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999032 -0.032268 0.002862 0.029747 Ang= -5.04 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) = 0.191243795950E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 1.0006 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 16 0.000748853 -0.012419212 -0.021657064 2 8 -0.019585592 0.010299122 0.002355282 3 8 -0.000628404 0.002939238 0.000461795 4 6 -0.002445532 -0.004097670 -0.000388001 5 6 0.000694591 0.001339380 0.005687703 6 6 0.011119107 0.008744004 0.013549407 7 1 -0.001984531 0.000981671 -0.001206121 8 6 0.032548739 -0.003215322 -0.026315682 9 1 0.003539932 -0.003276665 0.001523431 10 6 -0.001212680 -0.005620421 0.002290425 11 1 0.000349588 0.000149873 -0.000006352 12 6 -0.032164667 0.002497435 0.027619237 13 1 0.001016018 -0.001639591 0.001272565 14 6 0.006017048 0.003108655 0.003079826 15 1 -0.000164169 0.000048636 -0.000059418 16 1 0.000425765 0.000401264 0.000117117 17 6 0.001919503 -0.000272996 -0.008969066 18 1 -0.000134654 0.000020310 0.000037676 19 1 -0.000058916 0.000012289 0.000607241 ------------------------------------------------------------------- Cartesian Forces: Max 0.032548739 RMS 0.009689466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038984290 RMS 0.004987017 Search for a saddle point. Step number 24 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00022 0.00311 0.00947 0.01008 0.01559 Eigenvalues --- 0.01769 0.01824 0.01920 0.02067 0.02444 Eigenvalues --- 0.02463 0.02998 0.03224 0.03480 0.04181 Eigenvalues --- 0.04349 0.04583 0.05039 0.05962 0.06936 Eigenvalues --- 0.07958 0.08472 0.08630 0.09810 0.10033 Eigenvalues --- 0.10495 0.10758 0.10992 0.12374 0.13888 Eigenvalues --- 0.15939 0.24370 0.25234 0.26327 0.26838 Eigenvalues --- 0.26917 0.27511 0.27891 0.28029 0.30363 Eigenvalues --- 0.32612 0.33940 0.36522 0.46512 0.48045 Eigenvalues --- 0.52105 0.65278 0.77034 0.791911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D15 D30 D13 D29 D31 1 0.38973 -0.32404 0.30587 -0.28123 -0.25734 D14 D20 D21 D27 D19 1 0.25335 -0.21003 -0.19185 -0.18657 -0.18038 RFO step: Lambda0=1.164496584D-02 Lambda=-1.05667057D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13556318 RMS(Int)= 0.02167365 Iteration 2 RMS(Cart)= 0.03455838 RMS(Int)= 0.00349326 Iteration 3 RMS(Cart)= 0.00078621 RMS(Int)= 0.00345682 Iteration 4 RMS(Cart)= 0.00000102 RMS(Int)= 0.00345682 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00345682 Iteration 1 RMS(Cart)= 0.00029297 RMS(Int)= 0.00011359 Iteration 2 RMS(Cart)= 0.00005467 RMS(Int)= 0.00012258 Iteration 3 RMS(Cart)= 0.00001139 RMS(Int)= 0.00012652 Iteration 4 RMS(Cart)= 0.00000238 RMS(Int)= 0.00012742 Iteration 5 RMS(Cart)= 0.00000050 RMS(Int)= 0.00012761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74915 -0.01337 0.00000 -0.01961 -0.01671 2.73244 R2 2.69781 -0.00007 0.00000 -0.00222 -0.00222 2.69559 R3 4.53534 0.01709 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.01107 0.00000 0.00000 0.00000 4.62544 R5 2.81585 0.00075 0.00000 0.00343 0.00365 2.81951 R6 2.81244 0.00513 0.00000 0.02245 0.02111 2.83355 R7 2.51983 0.00170 0.00000 -0.00330 -0.00330 2.51654 R8 2.81787 0.00174 0.00000 0.01075 0.01103 2.82891 R9 2.51947 0.00019 0.00000 -0.00369 -0.00369 2.51578 R10 2.06065 0.00055 0.00000 -0.00374 -0.00374 2.05691 R11 2.56278 0.00754 0.00000 0.01201 0.01255 2.57533 R12 2.05158 0.00131 0.00000 -0.00758 -0.00758 2.04400 R13 2.49456 0.03898 0.00000 0.05100 0.04877 2.54332 R14 2.05988 -0.00021 0.00000 -0.00161 -0.00161 2.05827 R15 2.77381 -0.00138 0.00000 0.00838 0.00627 2.78008 R16 2.05888 0.00065 0.00000 -0.00375 -0.00375 2.05512 R17 2.04451 -0.00007 0.00000 0.00086 0.00086 2.04537 R18 2.03737 0.00017 0.00000 0.00167 0.00167 2.03904 R19 2.04158 -0.00007 0.00000 0.00043 0.00043 2.04202 R20 2.04204 0.00004 0.00000 0.00015 0.00015 2.04219 A1 2.20745 0.00217 0.00000 0.00800 0.01379 2.22124 A2 1.58655 0.00234 0.00000 0.08037 0.06996 1.65651 A3 1.92894 -0.00291 0.00000 -0.05650 -0.05752 1.87141 A4 1.95855 0.00450 0.00000 0.05944 0.04309 2.00164 A5 1.91144 0.00565 0.00000 -0.01021 -0.01096 1.90049 A6 2.18798 -0.00389 0.00000 -0.00363 -0.00478 2.18320 A7 2.17915 -0.00170 0.00000 0.00653 0.00519 2.18434 A8 1.93954 -0.00041 0.00000 -0.02816 -0.03612 1.90342 A9 2.16072 0.00050 0.00000 -0.00478 -0.00409 2.15663 A10 2.14954 0.00011 0.00000 -0.00134 -0.00298 2.14656 A11 1.55324 -0.00128 0.00000 -0.00256 -0.00751 1.54573 A12 1.86505 0.00202 0.00000 0.02120 0.02523 1.89027 A13 1.50287 -0.00040 0.00000 -0.00216 -0.00284 1.50003 A14 2.02159 -0.00097 0.00000 0.00674 0.00811 2.02970 A15 2.11475 0.00189 0.00000 -0.03764 -0.03792 2.07683 A16 2.12303 -0.00091 0.00000 0.02545 0.02427 2.14730 A17 1.57020 0.00287 0.00000 0.15885 0.15253 1.72273 A18 1.62064 0.00120 0.00000 -0.07569 -0.06759 1.55305 A19 1.52114 -0.00330 0.00000 -0.10414 -0.10545 1.41569 A20 2.06000 0.00097 0.00000 0.01731 0.01863 2.07863 A21 2.03795 -0.00132 0.00000 -0.04637 -0.04320 1.99476 A22 2.18524 0.00034 0.00000 0.02906 0.02385 2.20909 A23 2.14366 -0.00019 0.00000 -0.00411 -0.00329 2.14038 A24 2.07521 0.00072 0.00000 0.01214 0.01027 2.08549 A25 2.05725 -0.00053 0.00000 -0.00524 -0.00471 2.05254 A26 2.07335 -0.00396 0.00000 -0.00226 -0.00413 2.06922 A27 2.16212 0.00122 0.00000 -0.00698 -0.00663 2.15550 A28 2.03251 0.00260 0.00000 0.00027 -0.00030 2.03221 A29 2.13861 -0.00003 0.00000 -0.00083 -0.00098 2.13764 A30 2.16468 0.00026 0.00000 0.00341 0.00327 2.16794 A31 1.97985 -0.00023 0.00000 -0.00286 -0.00300 1.97685 A32 2.15585 -0.00016 0.00000 -0.00208 -0.00219 2.15367 A33 2.14825 0.00013 0.00000 0.00035 0.00025 2.14851 A34 1.97802 0.00005 0.00000 0.00060 0.00049 1.97852 D1 -1.44074 -0.00290 0.00000 -0.20885 -0.21142 -1.65216 D2 0.59418 -0.00389 0.00000 -0.21226 -0.22125 0.37293 D3 0.58850 0.00002 0.00000 0.15390 0.15288 0.74138 D4 2.62606 -0.00115 0.00000 0.16298 0.16234 2.78840 D5 -1.52914 -0.00201 0.00000 0.19133 0.19009 -1.33905 D6 2.85478 0.00265 0.00000 0.18428 0.18214 3.03692 D7 -1.39084 0.00148 0.00000 0.19335 0.19160 -1.19924 D8 0.73714 0.00061 0.00000 0.22171 0.21935 0.95648 D9 -1.56658 0.00351 0.00000 0.31700 0.31912 -1.24747 D10 2.65598 0.00235 0.00000 0.29269 0.29764 2.95362 D11 0.47202 0.00212 0.00000 0.26435 0.25986 0.73188 D12 0.85931 -0.00209 0.00000 0.13635 0.13458 0.99389 D13 -2.01448 -0.00289 0.00000 0.27137 0.26807 -1.74641 D14 -2.18312 -0.00269 0.00000 0.21445 0.21410 -1.96902 D15 1.22628 -0.00349 0.00000 0.34946 0.34759 1.57387 D16 -1.79396 0.00353 0.00000 -0.07790 -0.07376 -1.86772 D17 2.59927 0.00205 0.00000 -0.10130 -0.09944 2.49983 D18 -0.31324 0.00214 0.00000 -0.07927 -0.07858 -0.39183 D19 1.24908 0.00396 0.00000 -0.15621 -0.15404 1.09504 D20 -0.64087 0.00249 0.00000 -0.17961 -0.17972 -0.82059 D21 2.72980 0.00258 0.00000 -0.15758 -0.15886 2.57093 D22 -0.05765 0.00065 0.00000 -0.06172 -0.06292 -0.12057 D23 3.09451 0.00096 0.00000 -0.02758 -0.02879 3.06572 D24 -3.08528 -0.00041 0.00000 0.02906 0.03027 -3.05501 D25 0.06688 -0.00009 0.00000 0.06320 0.06440 0.13129 D26 0.61515 0.00079 0.00000 -0.13033 -0.14018 0.47496 D27 2.24210 0.00371 0.00000 -0.13090 -0.13163 2.11047 D28 -0.89972 0.00300 0.00000 -0.09524 -0.09357 -0.99329 D29 -2.79223 0.00165 0.00000 -0.26491 -0.27290 -3.06513 D30 -1.16528 0.00457 0.00000 -0.26549 -0.26434 -1.42962 D31 1.97608 0.00386 0.00000 -0.22982 -0.22628 1.74980 D32 3.01686 0.00036 0.00000 -0.08082 -0.08161 2.93525 D33 -0.17735 0.00093 0.00000 -0.10910 -0.10989 -0.28723 D34 0.17456 -0.00046 0.00000 0.07410 0.07488 0.24944 D35 -3.01965 0.00011 0.00000 0.04581 0.04660 -2.97304 D36 -1.77462 -0.00298 0.00000 -0.02798 -0.03230 -1.80693 D37 1.23672 -0.00305 0.00000 -0.00266 -0.00958 1.22714 D38 2.99951 -0.00103 0.00000 -0.02763 -0.02599 2.97352 D39 -0.27233 -0.00110 0.00000 -0.00232 -0.00327 -0.27560 D40 0.10037 -0.00095 0.00000 -0.00119 -0.00076 0.09961 D41 3.11172 -0.00102 0.00000 0.02413 0.02196 3.13368 D42 -1.23935 -0.00028 0.00000 -0.11335 -0.10652 -1.34587 D43 1.70890 -0.00092 0.00000 -0.16981 -0.16640 1.54250 D44 0.30571 0.00135 0.00000 0.01506 0.01687 0.32257 D45 -3.02923 0.00071 0.00000 -0.04140 -0.04301 -3.07224 D46 -2.83613 0.00058 0.00000 0.05359 0.05828 -2.77785 D47 0.11212 -0.00006 0.00000 -0.00287 -0.00160 0.11052 D48 0.29093 -0.00265 0.00000 0.03691 0.03651 0.32744 D49 -2.67154 -0.00197 0.00000 0.09000 0.09286 -2.57867 D50 -2.97444 -0.00270 0.00000 0.06098 0.05813 -2.91631 D51 0.34627 -0.00202 0.00000 0.11407 0.11448 0.46075 Item Value Threshold Converged? Maximum Force 0.038933 0.000450 NO RMS Force 0.004606 0.000300 NO Maximum Displacement 0.624642 0.001800 NO RMS Displacement 0.160996 0.001200 NO Predicted change in Energy= 4.475659D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.487234 0.828617 -0.255148 2 8 0 -0.847189 -0.155162 -1.099706 3 8 0 -2.700774 0.678127 0.479303 4 6 0 1.272401 0.913448 0.197844 5 6 0 1.934191 -0.422463 0.138741 6 6 0 0.302336 0.924484 1.341176 7 1 0 0.218326 1.858811 1.893213 8 6 0 0.885040 -1.482375 0.008906 9 1 0 0.904456 -2.139244 -0.850212 10 6 0 -0.180758 -0.260821 1.809060 11 1 0 -0.763419 -0.336666 2.726171 12 6 0 -0.033346 -1.475791 0.992718 13 1 0 -0.824293 -2.217013 1.080494 14 6 0 1.363641 1.855071 -0.739401 15 1 0 2.026783 1.765957 -1.590172 16 1 0 0.825703 2.790094 -0.714430 17 6 0 3.151588 -0.662800 0.620950 18 1 0 3.556205 -1.656937 0.746042 19 1 0 3.857934 0.120198 0.857292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445945 0.000000 3 O 1.426445 2.573600 0.000000 4 C 2.797853 2.705222 3.990077 0.000000 5 C 3.664218 3.056349 4.776000 1.492018 0.000000 6 C 2.400000 2.906019 3.134037 1.499452 2.433735 7 H 2.930135 3.761512 3.451710 2.208860 3.350608 8 C 3.322362 2.447678 4.212730 2.434279 1.496993 9 H 3.857782 2.658399 4.764753 3.248497 2.232872 10 C 2.674829 2.986003 3.000059 2.467103 2.699834 11 H 3.281777 3.831096 3.135533 3.478475 3.738884 12 C 2.996874 2.604734 3.466717 2.836418 2.389556 13 H 3.391061 3.000837 3.502063 3.869752 3.422943 14 C 3.068484 3.009755 4.403397 1.331693 2.506755 15 H 3.874172 3.491557 5.274078 2.119638 2.790501 16 H 3.067247 3.409038 4.280355 2.133913 3.503879 17 C 4.950812 4.382758 6.005688 2.488960 1.331294 18 H 5.711098 5.005196 6.683820 3.481833 2.126893 19 H 5.505470 5.103317 6.593239 2.783720 2.124050 6 7 8 9 10 6 C 0.000000 7 H 1.088471 0.000000 8 C 2.812020 3.893410 0.000000 9 H 3.814598 4.897101 1.081637 0.000000 10 C 1.362807 2.158515 2.422535 3.431894 0.000000 11 H 2.155121 2.545145 3.378401 4.338388 1.089192 12 C 2.448556 3.463207 1.345869 2.171644 1.471155 13 H 3.347574 4.284846 2.147047 2.592729 2.184407 14 C 2.514192 2.870961 3.453631 4.022150 3.654698 15 H 3.503512 3.925953 3.796352 4.130104 4.531649 16 H 2.824877 2.834784 4.333674 4.931837 4.085223 17 C 3.340124 4.072002 2.486673 3.064932 3.560579 18 H 4.195900 4.981759 2.776503 3.132478 4.128443 19 H 3.677403 4.164451 3.482255 4.091905 4.166782 11 12 13 14 15 11 H 0.000000 12 C 2.198970 0.000000 13 H 2.499533 1.087525 0.000000 14 C 4.619338 4.005802 4.967992 0.000000 15 H 5.553113 4.628648 5.578991 1.082363 0.000000 16 H 4.913214 4.674409 5.569144 1.079013 1.805097 17 C 4.457084 3.308016 4.293528 3.374461 3.471758 18 H 4.931853 3.602575 4.428804 4.398645 4.417378 19 H 5.005830 4.208038 5.237903 3.432304 3.471558 16 17 18 19 16 H 0.000000 17 C 4.372123 0.000000 18 H 5.418922 1.080588 0.000000 19 H 4.335099 1.080680 1.805998 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 16 0 -1.743196 0.413061 -0.205530 2 8 0 -0.953245 0.108092 -1.377592 3 8 0 -2.830305 -0.343443 0.324224 4 6 0 0.944620 0.948671 0.357273 5 6 0 1.895852 -0.009587 -0.277563 6 6 0 0.085388 0.203992 1.334785 7 1 0 -0.175399 0.734086 2.248985 8 6 0 1.118757 -1.113581 -0.924330 9 1 0 1.229253 -1.282000 -1.987046 10 6 0 -0.069912 -1.141775 1.186344 11 1 0 -0.549772 -1.764377 1.940294 12 6 0 0.299001 -1.777127 -0.088226 13 1 0 -0.286876 -2.644127 -0.384484 14 6 0 0.743132 2.203685 -0.039901 15 1 0 1.344633 2.674225 -0.806906 16 1 0 0.003711 2.863721 0.386574 17 6 0 3.167519 -0.139671 0.094304 18 1 0 3.802591 -0.950826 -0.231860 19 1 0 3.685265 0.595487 0.693763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8459889 0.8907031 0.7854763 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.1416687846 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999560 0.004831 -0.009014 -0.027859 Ang= 3.40 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) = 0.245886950581E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 1.0007 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 16 -0.005957564 -0.008515567 -0.016230961 2 8 -0.011693663 0.009332961 -0.000359224 3 8 -0.000995162 0.002373386 0.000614400 4 6 -0.007564994 -0.003862212 -0.002596066 5 6 -0.007744084 0.000498411 0.013057635 6 6 0.015617365 -0.003121499 0.008517611 7 1 -0.003105557 0.000090002 -0.001683272 8 6 0.010859314 0.002136904 -0.001459652 9 1 0.002967273 -0.004699651 0.003010833 10 6 0.002376344 -0.001726163 0.001578167 11 1 -0.000901631 0.000601532 -0.000331224 12 6 -0.010788526 0.004375162 0.001715718 13 1 0.002369496 -0.002709814 0.001889211 14 6 0.007717602 0.005657648 0.003737489 15 1 -0.000331517 0.000014199 -0.000257251 16 1 0.000310910 0.000207453 0.000015842 17 6 0.006821805 -0.000589736 -0.011897879 18 1 0.000177872 -0.000115264 -0.000251891 19 1 -0.000135282 0.000052248 0.000930515 ------------------------------------------------------------------- Cartesian Forces: Max 0.016230961 RMS 0.005739972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015153978 RMS 0.002654080 Search for a saddle point. Step number 25 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00143 0.00345 0.00919 0.01010 0.01560 Eigenvalues --- 0.01760 0.01788 0.01917 0.02038 0.02398 Eigenvalues --- 0.02452 0.03020 0.03244 0.03507 0.04178 Eigenvalues --- 0.04344 0.04584 0.04943 0.05898 0.07013 Eigenvalues --- 0.08274 0.08482 0.08631 0.09641 0.10036 Eigenvalues --- 0.10103 0.10620 0.10897 0.12170 0.13759 Eigenvalues --- 0.15554 0.24359 0.25187 0.26354 0.26838 Eigenvalues --- 0.26917 0.27594 0.27890 0.28032 0.30350 Eigenvalues --- 0.32524 0.34698 0.37352 0.46725 0.48103 Eigenvalues --- 0.52193 0.65339 0.77020 0.792481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D9 D10 D7 D1 D11 1 0.31176 0.31073 0.30828 -0.30678 0.28996 D8 D6 D2 D4 D5 1 0.28564 0.28475 -0.26831 0.25435 0.23171 RFO step: Lambda0=4.849252161D-03 Lambda=-1.24384172D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14796024 RMS(Int)= 0.03169387 Iteration 2 RMS(Cart)= 0.03368637 RMS(Int)= 0.00499481 Iteration 3 RMS(Cart)= 0.00128908 RMS(Int)= 0.00483191 Iteration 4 RMS(Cart)= 0.00000657 RMS(Int)= 0.00483190 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00483190 Iteration 1 RMS(Cart)= 0.00057396 RMS(Int)= 0.00023777 Iteration 2 RMS(Cart)= 0.00011190 RMS(Int)= 0.00025692 Iteration 3 RMS(Cart)= 0.00002387 RMS(Int)= 0.00026554 Iteration 4 RMS(Cart)= 0.00000513 RMS(Int)= 0.00026757 Iteration 5 RMS(Cart)= 0.00000110 RMS(Int)= 0.00026802 Iteration 6 RMS(Cart)= 0.00000024 RMS(Int)= 0.00026811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73244 -0.00809 0.00000 -0.05155 -0.04789 2.68455 R2 2.69559 0.00091 0.00000 0.00746 0.00746 2.70305 R3 4.53534 0.01515 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.01039 0.00000 0.00000 0.00000 4.62544 R5 2.81951 -0.00117 0.00000 -0.00487 -0.00495 2.81455 R6 2.83355 -0.00178 0.00000 -0.00538 -0.00754 2.82601 R7 2.51654 0.00222 0.00000 0.00857 0.00857 2.52510 R8 2.82891 -0.00090 0.00000 -0.01790 -0.01735 2.81156 R9 2.51578 0.00233 0.00000 0.00652 0.00652 2.52230 R10 2.05691 -0.00054 0.00000 0.00104 0.00104 2.05795 R11 2.57533 -0.00020 0.00000 0.00278 0.00280 2.57813 R12 2.04400 0.00052 0.00000 0.00492 0.00492 2.04892 R13 2.54332 0.00629 0.00000 0.06611 0.06424 2.60756 R14 2.05827 0.00016 0.00000 0.00031 0.00031 2.05859 R15 2.78008 -0.00255 0.00000 -0.01348 -0.01629 2.76379 R16 2.05512 0.00028 0.00000 -0.00331 -0.00331 2.05182 R17 2.04537 0.00000 0.00000 -0.00164 -0.00164 2.04373 R18 2.03904 0.00003 0.00000 -0.00151 -0.00151 2.03753 R19 2.04202 0.00014 0.00000 0.00015 0.00015 2.04217 R20 2.04219 0.00015 0.00000 -0.00002 -0.00002 2.04217 A1 2.22124 0.00161 0.00000 -0.01499 -0.00947 2.21176 A2 1.65651 -0.00067 0.00000 -0.02393 -0.03859 1.61793 A3 1.87141 -0.00090 0.00000 -0.00639 -0.00661 1.86480 A4 2.00164 0.00047 0.00000 -0.04776 -0.06850 1.93314 A5 1.90049 0.00006 0.00000 0.07413 0.07057 1.97106 A6 2.18320 0.00005 0.00000 -0.03594 -0.03457 2.14864 A7 2.18434 0.00015 0.00000 -0.03443 -0.03303 2.15131 A8 1.90342 0.00020 0.00000 0.03670 0.02445 1.92787 A9 2.15663 0.00081 0.00000 -0.00710 0.00118 2.15782 A10 2.14656 -0.00009 0.00000 -0.02376 -0.01954 2.12702 A11 1.54573 -0.00001 0.00000 0.03459 0.02557 1.57130 A12 1.89027 -0.00031 0.00000 0.00204 0.00749 1.89777 A13 1.50003 0.00028 0.00000 -0.01010 -0.00831 1.49172 A14 2.02970 -0.00129 0.00000 -0.04871 -0.04525 1.98445 A15 2.07683 0.00268 0.00000 0.02330 0.02110 2.09794 A16 2.14730 -0.00123 0.00000 0.02025 0.01911 2.16642 A17 1.72273 0.00126 0.00000 -0.13495 -0.14367 1.57906 A18 1.55305 0.00037 0.00000 0.03295 0.04683 1.59987 A19 1.41569 -0.00001 0.00000 0.11591 0.11161 1.52730 A20 2.07863 0.00021 0.00000 0.00325 0.00541 2.08404 A21 1.99476 0.00116 0.00000 0.04153 0.04387 2.03862 A22 2.20909 -0.00131 0.00000 -0.04342 -0.04859 2.16050 A23 2.14038 -0.00010 0.00000 0.00208 0.00351 2.14389 A24 2.08549 -0.00038 0.00000 -0.00586 -0.00881 2.07667 A25 2.05254 0.00048 0.00000 0.00529 0.00654 2.05907 A26 2.06922 -0.00174 0.00000 0.00447 0.00241 2.07162 A27 2.15550 -0.00015 0.00000 -0.02075 -0.01963 2.13587 A28 2.03221 0.00219 0.00000 0.01675 0.01684 2.04906 A29 2.13764 0.00016 0.00000 0.00230 0.00229 2.13993 A30 2.16794 0.00010 0.00000 -0.00121 -0.00122 2.16672 A31 1.97685 -0.00025 0.00000 -0.00076 -0.00078 1.97607 A32 2.15367 -0.00006 0.00000 -0.00167 -0.00167 2.15200 A33 2.14851 0.00020 0.00000 0.00178 0.00178 2.15028 A34 1.97852 -0.00010 0.00000 -0.00026 -0.00026 1.97826 D1 -1.65216 -0.00117 0.00000 0.30450 0.30299 -1.34918 D2 0.37293 -0.00222 0.00000 0.26766 0.25708 0.63002 D3 0.74138 0.00173 0.00000 -0.21621 -0.21944 0.52194 D4 2.78840 0.00031 0.00000 -0.25528 -0.25712 2.53128 D5 -1.33905 -0.00094 0.00000 -0.23703 -0.23872 -1.57777 D6 3.03692 0.00285 0.00000 -0.24717 -0.25000 2.78692 D7 -1.19924 0.00143 0.00000 -0.28623 -0.28768 -1.48693 D8 0.95648 0.00018 0.00000 -0.26799 -0.26928 0.68720 D9 -1.24747 0.00021 0.00000 -0.37436 -0.36488 -1.61235 D10 2.95362 -0.00015 0.00000 -0.37426 -0.36736 2.58626 D11 0.73188 0.00126 0.00000 -0.30658 -0.30552 0.42636 D12 0.99389 -0.00237 0.00000 -0.18948 -0.19365 0.80024 D13 -1.74641 -0.00462 0.00000 -0.19956 -0.20521 -1.95163 D14 -1.96902 -0.00394 0.00000 -0.20936 -0.20998 -2.17899 D15 1.57387 -0.00619 0.00000 -0.21944 -0.22154 1.35233 D16 -1.86772 0.00107 0.00000 0.14356 0.14919 -1.71853 D17 2.49983 0.00162 0.00000 0.13077 0.13541 2.63524 D18 -0.39183 0.00118 0.00000 0.14952 0.15286 -0.23897 D19 1.09504 0.00263 0.00000 0.16329 0.16538 1.26042 D20 -0.82059 0.00317 0.00000 0.15049 0.15159 -0.66900 D21 2.57093 0.00274 0.00000 0.16924 0.16904 2.73998 D22 -0.12057 0.00123 0.00000 0.02751 0.02480 -0.09577 D23 3.06572 0.00118 0.00000 0.01782 0.01512 3.08084 D24 -3.05501 -0.00058 0.00000 -0.00606 -0.00336 -3.05837 D25 0.13129 -0.00063 0.00000 -0.01575 -0.01305 0.11824 D26 0.47496 0.00185 0.00000 0.19955 0.18587 0.66083 D27 2.11047 0.00304 0.00000 0.16178 0.15920 2.26967 D28 -0.99329 0.00119 0.00000 0.12640 0.12788 -0.86541 D29 -3.06513 0.00433 0.00000 0.21406 0.20268 -2.86245 D30 -1.42962 0.00552 0.00000 0.17630 0.17602 -1.25361 D31 1.74980 0.00366 0.00000 0.14092 0.14469 1.89450 D32 2.93525 0.00157 0.00000 0.01052 0.00944 2.94469 D33 -0.28723 0.00211 0.00000 0.00805 0.00697 -0.28026 D34 0.24944 -0.00108 0.00000 -0.01490 -0.01383 0.23561 D35 -2.97304 -0.00054 0.00000 -0.01738 -0.01630 -2.98934 D36 -1.80693 -0.00040 0.00000 -0.03628 -0.04235 -1.84928 D37 1.22714 -0.00038 0.00000 -0.01903 -0.02716 1.19998 D38 2.97352 -0.00026 0.00000 -0.06781 -0.06486 2.90867 D39 -0.27560 -0.00023 0.00000 -0.05056 -0.04966 -0.32526 D40 0.09961 -0.00077 0.00000 -0.03746 -0.03596 0.06365 D41 3.13368 -0.00075 0.00000 -0.02020 -0.02077 3.11291 D42 -1.34587 -0.00109 0.00000 0.10342 0.11182 -1.23406 D43 1.54250 0.00059 0.00000 0.10824 0.11260 1.65510 D44 0.32257 0.00016 0.00000 0.00069 0.00144 0.32402 D45 -3.07224 0.00184 0.00000 0.00550 0.00223 -3.07000 D46 -2.77785 -0.00190 0.00000 -0.03922 -0.03289 -2.81074 D47 0.11052 -0.00022 0.00000 -0.03440 -0.03211 0.07842 D48 0.32744 -0.00107 0.00000 -0.03538 -0.03616 0.29129 D49 -2.57867 -0.00234 0.00000 -0.03455 -0.03174 -2.61042 D50 -2.91631 -0.00107 0.00000 -0.01914 -0.02183 -2.93814 D51 0.46075 -0.00235 0.00000 -0.01831 -0.01742 0.44333 Item Value Threshold Converged? Maximum Force 0.007650 0.000450 NO RMS Force 0.001957 0.000300 NO Maximum Displacement 0.830530 0.001800 NO RMS Displacement 0.167744 0.001200 NO Predicted change in Energy=-6.291611D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.499836 0.714892 -0.328082 2 8 0 -0.652936 -0.033720 -1.188575 3 8 0 -2.664643 0.238629 0.351936 4 6 0 1.259706 0.921698 0.256900 5 6 0 1.881943 -0.423538 0.110408 6 6 0 0.217910 0.968265 1.328768 7 1 0 0.112752 1.946907 1.794780 8 6 0 0.836631 -1.482257 0.105280 9 1 0 0.841220 -2.231131 -0.678775 10 6 0 -0.273454 -0.188750 1.859013 11 1 0 -0.865806 -0.214883 2.772872 12 6 0 -0.098947 -1.437869 1.118566 13 1 0 -0.861418 -2.201322 1.239759 14 6 0 1.468479 1.920319 -0.606042 15 1 0 2.172524 1.846453 -1.423655 16 1 0 0.985553 2.882495 -0.546502 17 6 0 3.152013 -0.688702 0.423700 18 1 0 3.551195 -1.691083 0.484802 19 1 0 3.898707 0.079132 0.567685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.420602 0.000000 3 O 1.430394 2.548395 0.000000 4 C 2.828435 2.580779 3.984486 0.000000 5 C 3.595097 2.874878 4.600896 1.489396 0.000000 6 C 2.400000 2.845938 3.129805 1.495462 2.488076 7 H 2.936808 3.661908 3.565660 2.175231 3.403844 8 C 3.236409 2.447678 3.909119 2.445604 1.487813 9 H 3.779230 2.705737 4.410574 3.315260 2.230090 10 C 2.665327 3.075035 2.858622 2.480008 2.785405 11 H 3.298847 3.971297 3.049987 3.484211 3.831759 12 C 2.947823 2.757070 3.159298 2.855865 2.443189 13 H 3.371944 3.261713 3.161205 3.901081 3.458609 14 C 3.215775 2.942451 4.563825 1.336226 2.485543 15 H 3.995865 3.401990 5.397778 2.124306 2.755113 16 H 3.305052 3.406056 4.595775 2.136665 3.487822 17 C 4.916803 4.184026 5.890551 2.490389 1.334745 18 H 5.653531 4.818896 6.509845 3.482742 2.129141 19 H 5.509161 4.880024 6.568832 2.787621 2.128172 6 7 8 9 10 6 C 0.000000 7 H 1.089020 0.000000 8 C 2.807988 3.890703 0.000000 9 H 3.828169 4.909698 1.084240 0.000000 10 C 1.364288 2.171246 2.445614 3.442991 0.000000 11 H 2.158637 2.566626 3.408896 4.346615 1.089358 12 C 2.435993 3.458148 1.379864 2.177984 1.462537 13 H 3.349500 4.297075 2.165056 2.565275 2.186235 14 C 2.492754 2.757290 3.533091 4.199200 3.682255 15 H 3.488204 3.822444 3.899047 4.353608 4.571736 16 H 2.787507 2.668091 4.415660 5.117372 4.099287 17 C 3.489076 4.250106 2.468222 2.989031 3.747520 18 H 4.346861 5.174351 2.748909 2.998254 4.332828 19 H 3.862392 4.396339 3.468150 4.029789 4.375639 11 12 13 14 15 11 H 0.000000 12 C 2.195563 0.000000 13 H 2.509262 1.085776 0.000000 14 C 4.628718 4.087606 5.081666 0.000000 15 H 5.575966 4.733840 5.716910 1.081493 0.000000 16 H 4.903012 4.755432 5.696247 1.078213 1.803241 17 C 4.678246 3.407761 4.365959 3.271338 3.286203 18 H 5.188866 3.713396 4.505713 4.309278 4.249365 19 H 5.258314 4.311148 5.320802 3.267050 3.173100 16 17 18 19 16 H 0.000000 17 C 4.288157 0.000000 18 H 5.344504 1.080670 0.000000 19 H 4.193653 1.080672 1.805906 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 16 0 -1.707084 0.524586 -0.258216 2 8 0 -0.800306 0.403106 -1.345002 3 8 0 -2.754768 -0.385851 0.087458 4 6 0 1.015870 0.855001 0.431994 5 6 0 1.823104 -0.153569 -0.309262 6 6 0 0.030739 0.236357 1.371783 7 1 0 -0.196185 0.855800 2.238247 8 6 0 0.947343 -1.233894 -0.837967 9 1 0 1.025753 -1.520300 -1.880752 10 6 0 -0.257848 -1.094264 1.285484 11 1 0 -0.795733 -1.633740 2.064167 12 6 0 0.064677 -1.810856 0.051998 13 1 0 -0.569497 -2.649430 -0.219161 14 6 0 1.033023 2.159364 0.142438 15 1 0 1.700638 2.583961 -0.594878 16 1 0 0.416095 2.896022 0.631599 17 6 0 3.131876 -0.336024 -0.121195 18 1 0 3.677770 -1.176778 -0.524904 19 1 0 3.762398 0.380354 0.385851 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7907333 0.9160137 0.7967276 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7054340867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999214 -0.008539 0.007280 0.038027 Ang= -4.54 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) = 0.222388722960E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 1.0006 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 16 -0.018820757 0.003378992 -0.001911206 2 8 0.000334701 -0.006453388 -0.015278399 3 8 -0.001599737 0.004418100 -0.000956741 4 6 -0.008719173 0.000572396 -0.010575774 5 6 -0.006807434 -0.002529705 0.023688310 6 6 0.020348768 -0.003026263 0.012082448 7 1 -0.005041331 -0.001182372 0.000779902 8 6 -0.016989202 -0.000490252 0.021602091 9 1 0.003334652 -0.002277422 0.003260124 10 6 0.006851024 -0.000402192 -0.000530027 11 1 -0.002086951 0.000829895 -0.001387303 12 6 0.015800863 0.004442204 -0.026093634 13 1 0.002940685 -0.002281485 0.002507519 14 6 0.007273147 0.004115840 0.005188132 15 1 -0.000085572 -0.000052009 -0.000187830 16 1 0.000010337 0.000173354 0.000006514 17 6 0.003428689 0.000610164 -0.012994086 18 1 0.000176090 0.000041816 -0.000422676 19 1 -0.000348800 0.000112328 0.001222634 ------------------------------------------------------------------- Cartesian Forces: Max 0.026093634 RMS 0.008535845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028814327 RMS 0.004242247 Search for a saddle point. Step number 26 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00509 0.00360 0.00789 0.00973 0.01560 Eigenvalues --- 0.01742 0.01766 0.01920 0.02099 0.02417 Eigenvalues --- 0.02504 0.03054 0.03199 0.03655 0.04153 Eigenvalues --- 0.04358 0.04590 0.05076 0.06049 0.07012 Eigenvalues --- 0.08455 0.08582 0.08750 0.09656 0.10073 Eigenvalues --- 0.10530 0.10799 0.11054 0.12400 0.13827 Eigenvalues --- 0.15652 0.24420 0.25249 0.26455 0.26838 Eigenvalues --- 0.26917 0.27681 0.27893 0.28036 0.30526 Eigenvalues --- 0.32755 0.35617 0.39367 0.47701 0.49742 Eigenvalues --- 0.52814 0.65945 0.77058 0.792781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D15 D30 D31 D51 D13 1 0.27143 -0.26770 -0.26634 0.22507 0.21781 D29 D8 D49 D7 D6 1 -0.19302 -0.19025 0.18858 -0.18339 -0.18244 RFO step: Lambda0=7.779204043D-03 Lambda=-7.69646796D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12991449 RMS(Int)= 0.00906737 Iteration 2 RMS(Cart)= 0.01034445 RMS(Int)= 0.00253225 Iteration 3 RMS(Cart)= 0.00006514 RMS(Int)= 0.00253152 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00253152 Iteration 1 RMS(Cart)= 0.00012298 RMS(Int)= 0.00005663 Iteration 2 RMS(Cart)= 0.00002504 RMS(Int)= 0.00006108 Iteration 3 RMS(Cart)= 0.00000541 RMS(Int)= 0.00006307 Iteration 4 RMS(Cart)= 0.00000116 RMS(Int)= 0.00006354 Iteration 5 RMS(Cart)= 0.00000025 RMS(Int)= 0.00006364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68455 0.01272 0.00000 0.06075 0.06150 2.74604 R2 2.70305 -0.00062 0.00000 -0.00363 -0.00363 2.69942 R3 4.53534 0.01763 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.00929 0.00000 0.00000 0.00000 4.62544 R5 2.81455 -0.00070 0.00000 0.01004 0.01411 2.82866 R6 2.82601 -0.00437 0.00000 -0.02259 -0.02277 2.80325 R7 2.52510 0.00106 0.00000 0.00114 0.00114 2.52624 R8 2.81156 -0.00078 0.00000 0.00648 0.00865 2.82021 R9 2.52230 0.00008 0.00000 0.00339 0.00339 2.52569 R10 2.05795 -0.00024 0.00000 0.00413 0.00413 2.06208 R11 2.57813 -0.00506 0.00000 -0.02251 -0.02435 2.55378 R12 2.04892 -0.00077 0.00000 0.00544 0.00544 2.05435 R13 2.60756 -0.02881 0.00000 -0.10208 -0.10317 2.50439 R14 2.05859 -0.00005 0.00000 -0.00277 -0.00277 2.05582 R15 2.76379 -0.00043 0.00000 -0.00376 -0.00636 2.75743 R16 2.05182 -0.00018 0.00000 0.00894 0.00894 2.06076 R17 2.04373 0.00009 0.00000 0.00017 0.00017 2.04390 R18 2.03753 0.00015 0.00000 0.00038 0.00038 2.03791 R19 2.04217 0.00000 0.00000 0.00027 0.00027 2.04244 R20 2.04217 0.00000 0.00000 -0.00043 -0.00043 2.04174 A1 2.21176 0.00070 0.00000 0.00637 0.01133 2.22309 A2 1.61793 -0.00268 0.00000 0.02673 0.01569 1.63362 A3 1.86480 0.00194 0.00000 0.02344 0.02191 1.88671 A4 1.93314 -0.00408 0.00000 -0.17878 -0.18169 1.75145 A5 1.97106 -0.00559 0.00000 -0.04616 -0.04904 1.92202 A6 2.14864 0.00303 0.00000 0.02818 0.02935 2.17799 A7 2.15131 0.00294 0.00000 0.02406 0.02497 2.17627 A8 1.92787 0.00295 0.00000 -0.00155 -0.00374 1.92413 A9 2.15782 -0.00158 0.00000 -0.02150 -0.02239 2.13542 A10 2.12702 0.00001 0.00000 -0.01388 -0.01602 2.11100 A11 1.57130 0.00225 0.00000 0.06679 0.06361 1.63491 A12 1.89777 -0.00203 0.00000 -0.03918 -0.03721 1.86056 A13 1.49172 -0.00079 0.00000 0.00589 0.00507 1.49678 A14 1.98445 0.00095 0.00000 -0.00003 0.00378 1.98823 A15 2.09794 -0.00106 0.00000 0.01962 0.01530 2.11324 A16 2.16642 0.00024 0.00000 -0.02704 -0.02702 2.13939 A17 1.57906 0.00118 0.00000 0.01812 0.01451 1.59358 A18 1.59987 -0.00133 0.00000 -0.06498 -0.06214 1.53773 A19 1.52730 0.00304 0.00000 0.09195 0.09105 1.61835 A20 2.08404 -0.00005 0.00000 0.00318 0.00427 2.08831 A21 2.03862 -0.00024 0.00000 -0.00122 -0.00194 2.03668 A22 2.16050 0.00032 0.00000 -0.00167 -0.00304 2.15747 A23 2.14389 -0.00088 0.00000 0.01101 0.01304 2.15693 A24 2.07667 0.00081 0.00000 -0.02677 -0.03127 2.04540 A25 2.05907 0.00009 0.00000 0.01890 0.02062 2.07970 A26 2.07162 0.00279 0.00000 -0.01587 -0.01725 2.05438 A27 2.13587 -0.00187 0.00000 -0.00118 -0.00196 2.13391 A28 2.04906 -0.00012 0.00000 0.00366 0.00338 2.05244 A29 2.13993 0.00000 0.00000 0.00024 0.00016 2.14009 A30 2.16672 0.00005 0.00000 0.00141 0.00134 2.16806 A31 1.97607 -0.00005 0.00000 -0.00229 -0.00236 1.97371 A32 2.15200 0.00017 0.00000 -0.00097 -0.00116 2.15084 A33 2.15028 -0.00014 0.00000 0.00046 0.00027 2.15056 A34 1.97826 0.00002 0.00000 -0.00196 -0.00215 1.97611 D1 -1.34918 -0.00214 0.00000 0.10251 0.09983 -1.24934 D2 0.63002 -0.00159 0.00000 0.15769 0.14678 0.77680 D3 0.52194 0.00228 0.00000 -0.16503 -0.16961 0.35233 D4 2.53128 0.00381 0.00000 -0.14628 -0.14914 2.38215 D5 -1.57777 0.00351 0.00000 -0.17835 -0.18048 -1.75825 D6 2.78692 0.00248 0.00000 -0.13916 -0.14239 2.64453 D7 -1.48693 0.00402 0.00000 -0.12041 -0.12192 -1.60884 D8 0.68720 0.00372 0.00000 -0.15249 -0.15326 0.53395 D9 -1.61235 0.00049 0.00000 -0.15869 -0.15508 -1.76743 D10 2.58626 0.00053 0.00000 -0.16088 -0.15841 2.42785 D11 0.42636 0.00015 0.00000 -0.16189 -0.15520 0.27116 D12 0.80024 -0.00004 0.00000 -0.02287 -0.02435 0.77589 D13 -1.95163 -0.00380 0.00000 0.07694 0.07557 -1.87606 D14 -2.17899 -0.00272 0.00000 -0.06472 -0.06540 -2.24439 D15 1.35233 -0.00649 0.00000 0.03510 0.03452 1.38684 D16 -1.71853 -0.00040 0.00000 0.10446 0.10582 -1.61271 D17 2.63524 0.00063 0.00000 0.11641 0.11573 2.75097 D18 -0.23897 0.00005 0.00000 0.14929 0.14922 -0.08975 D19 1.26042 0.00229 0.00000 0.14681 0.14730 1.40772 D20 -0.66900 0.00333 0.00000 0.15876 0.15722 -0.51178 D21 2.73998 0.00275 0.00000 0.19163 0.19070 2.93068 D22 -0.09577 0.00126 0.00000 0.02432 0.02458 -0.07119 D23 3.08084 0.00115 0.00000 0.04844 0.04870 3.12954 D24 -3.05837 -0.00093 0.00000 -0.01552 -0.01578 -3.07414 D25 0.11824 -0.00104 0.00000 0.00861 0.00835 0.12659 D26 0.66083 0.00219 0.00000 0.03673 0.03494 0.69577 D27 2.26967 0.00132 0.00000 -0.02756 -0.02818 2.24149 D28 -0.86541 -0.00181 0.00000 -0.07548 -0.07433 -0.93975 D29 -2.86245 0.00545 0.00000 -0.06309 -0.06507 -2.92752 D30 -1.25361 0.00458 0.00000 -0.12738 -0.12819 -1.38180 D31 1.89450 0.00145 0.00000 -0.17530 -0.17435 1.72015 D32 2.94469 0.00276 0.00000 -0.04578 -0.04551 2.89917 D33 -0.28026 0.00346 0.00000 -0.08458 -0.08430 -0.36456 D34 0.23561 -0.00198 0.00000 0.06270 0.06242 0.29803 D35 -2.98934 -0.00128 0.00000 0.02390 0.02364 -2.96570 D36 -1.84928 0.00272 0.00000 -0.16417 -0.16772 -2.01699 D37 1.19998 0.00301 0.00000 -0.12249 -0.12747 1.07251 D38 2.90867 0.00046 0.00000 -0.24315 -0.24360 2.66507 D39 -0.32526 0.00075 0.00000 -0.20147 -0.20335 -0.52861 D40 0.06365 -0.00027 0.00000 -0.21208 -0.21288 -0.14922 D41 3.11291 0.00002 0.00000 -0.17040 -0.17263 2.94028 D42 -1.23406 -0.00356 0.00000 -0.05627 -0.05195 -1.28601 D43 1.65510 0.00020 0.00000 -0.11814 -0.11611 1.53899 D44 0.32402 -0.00069 0.00000 0.01063 0.01024 0.33426 D45 -3.07000 0.00306 0.00000 -0.05125 -0.05392 -3.12392 D46 -2.81074 -0.00397 0.00000 -0.03962 -0.03796 -2.84870 D47 0.07842 -0.00022 0.00000 -0.10150 -0.10212 -0.02370 D48 0.29129 0.00060 0.00000 0.11998 0.11747 0.40875 D49 -2.61042 -0.00269 0.00000 0.17931 0.17918 -2.43124 D50 -2.93814 0.00082 0.00000 0.15936 0.15562 -2.78253 D51 0.44333 -0.00247 0.00000 0.21869 0.21733 0.66067 Item Value Threshold Converged? Maximum Force 0.028900 0.000450 NO RMS Force 0.003787 0.000300 NO Maximum Displacement 0.726482 0.001800 NO RMS Displacement 0.132540 0.001200 NO Predicted change in Energy= 1.190227D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.565423 0.546013 -0.287676 2 8 0 -0.677506 0.008942 -1.304920 3 8 0 -2.600413 -0.145808 0.412835 4 6 0 1.263077 0.965377 0.202682 5 6 0 1.838630 -0.409607 0.065716 6 6 0 0.219628 0.979177 1.256980 7 1 0 0.032198 1.967006 1.681003 8 6 0 0.748322 -1.428644 0.070395 9 1 0 0.702708 -2.171121 -0.722367 10 6 0 -0.168180 -0.161217 1.869674 11 1 0 -0.569835 -0.194844 2.880147 12 6 0 -0.094524 -1.394013 1.092520 13 1 0 -0.914255 -2.105804 1.195465 14 6 0 1.540425 1.992462 -0.606815 15 1 0 2.267231 1.925924 -1.405032 16 1 0 1.112067 2.977000 -0.505959 17 6 0 3.067814 -0.716100 0.491749 18 1 0 3.420184 -1.731821 0.602685 19 1 0 3.839446 0.022613 0.653757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.453143 0.000000 3 O 1.428473 2.583060 0.000000 4 C 2.901161 2.636948 4.025600 0.000000 5 C 3.553262 2.895646 4.460402 1.496863 0.000000 6 C 2.400000 2.882626 3.151318 1.483415 2.443153 7 H 2.906426 3.640526 3.605950 2.168815 3.394207 8 C 3.062826 2.447678 3.602354 2.452306 1.492390 9 H 3.565977 2.645191 4.037472 3.317732 2.239268 10 C 2.665825 3.219691 2.835203 2.469124 2.709843 11 H 3.402230 4.191408 3.195822 3.445939 3.710504 12 C 2.798605 2.838287 2.880880 2.863846 2.400097 13 H 3.107388 3.283310 2.701337 3.893397 3.425170 14 C 3.440982 3.056291 4.770579 1.336829 2.512202 15 H 4.223965 3.515156 5.593807 2.125022 2.793118 16 H 3.623024 3.556723 4.937472 2.138131 3.510529 17 C 4.864907 4.216768 5.697391 2.483546 1.336539 18 H 5.553157 4.843581 6.228890 3.476778 2.130234 19 H 5.511158 4.923359 6.446565 2.780278 2.129759 6 7 8 9 10 6 C 0.000000 7 H 1.091207 0.000000 8 C 2.735891 3.825876 0.000000 9 H 3.751740 4.832170 1.087117 0.000000 10 C 1.351402 2.145946 2.384062 3.393646 0.000000 11 H 2.153195 2.544403 3.339836 4.301527 1.087893 12 C 2.399536 3.414502 1.325266 2.129153 1.459171 13 H 3.287337 4.209430 2.118606 2.509365 2.189202 14 C 2.498996 2.740348 3.576311 4.248593 3.700089 15 H 3.489314 3.810600 3.967001 4.438417 4.583785 16 H 2.809929 2.639888 4.458048 5.168903 4.138970 17 C 3.401721 4.222364 2.462783 3.030658 3.560650 18 H 4.245135 5.130550 2.741185 3.055065 4.116845 19 H 3.792358 4.396708 3.464319 4.067593 4.192054 11 12 13 14 15 11 H 0.000000 12 C 2.204435 0.000000 13 H 2.570709 1.090505 0.000000 14 C 4.625624 4.126622 5.105825 0.000000 15 H 5.559618 4.778875 5.756672 1.081585 0.000000 16 H 4.935089 4.807989 5.730246 1.078414 1.802081 17 C 4.382766 3.289510 4.275905 3.297889 3.349478 18 H 4.844520 3.564720 4.390741 4.343578 4.328894 19 H 4.944275 4.204221 5.236534 3.279458 3.214508 16 17 18 19 16 H 0.000000 17 C 4.296436 0.000000 18 H 5.359990 1.080814 0.000000 19 H 4.184727 1.080445 1.804558 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 16 0 -1.708536 0.547871 -0.194028 2 8 0 -0.844233 0.612619 -1.360396 3 8 0 -2.680051 -0.454035 0.110734 4 6 0 1.117986 0.851804 0.384878 5 6 0 1.746387 -0.255907 -0.401689 6 6 0 0.122970 0.300788 1.337161 7 1 0 -0.088353 0.955387 2.184260 8 6 0 0.702939 -1.217797 -0.863437 9 1 0 0.654513 -1.495717 -1.913313 10 6 0 -0.186941 -1.014598 1.338965 11 1 0 -0.541296 -1.548144 2.218324 12 6 0 -0.094211 -1.723275 0.066818 13 1 0 -0.876653 -2.445973 -0.167045 14 6 0 1.313829 2.154624 0.158125 15 1 0 2.006541 2.518791 -0.588439 16 1 0 0.847786 2.945495 0.724080 17 6 0 3.005559 -0.654059 -0.196023 18 1 0 3.406566 -1.577458 -0.589326 19 1 0 3.750632 -0.036469 0.284404 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7579855 0.9345401 0.8096501 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.5307310457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999323 -0.001987 -0.019028 0.031422 Ang= -4.22 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) = 0.322042384424E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 1.0009 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 16 0.000226846 -0.004438947 -0.025309535 2 8 -0.019392332 0.006875260 0.008389996 3 8 -0.002332687 0.002276536 -0.001623438 4 6 -0.007470600 -0.004309461 -0.020532680 5 6 -0.004101268 0.001700870 0.025263856 6 6 0.020291016 0.020778710 0.015732916 7 1 -0.001693919 0.000018684 0.002152591 8 6 0.030133676 -0.011250275 -0.027156019 9 1 0.004747761 -0.001154905 -0.000412457 10 6 -0.000418643 -0.007401808 0.012372655 11 1 -0.007363130 0.000782646 -0.002452136 12 6 -0.024089385 -0.000718302 0.016023187 13 1 0.001951220 -0.003520750 0.006714582 14 6 0.006844896 0.000673494 0.007249357 15 1 -0.000141010 -0.000365224 -0.000087528 16 1 -0.001254517 -0.000563298 -0.000530597 17 6 0.004653826 0.000254699 -0.017464600 18 1 -0.000001450 0.000070086 0.000031770 19 1 -0.000590300 0.000291985 0.001638081 ------------------------------------------------------------------- Cartesian Forces: Max 0.030133676 RMS 0.010934937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035468249 RMS 0.005446083 Search for a saddle point. Step number 27 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00032 0.00426 0.00779 0.00979 0.01559 Eigenvalues --- 0.01766 0.01883 0.01921 0.02161 0.02462 Eigenvalues --- 0.02519 0.03049 0.03205 0.03654 0.04223 Eigenvalues --- 0.04359 0.04582 0.05217 0.06138 0.07065 Eigenvalues --- 0.08463 0.08603 0.08979 0.09329 0.10099 Eigenvalues --- 0.10553 0.10830 0.11182 0.12493 0.13811 Eigenvalues --- 0.15426 0.24427 0.25256 0.26483 0.26838 Eigenvalues --- 0.26917 0.27702 0.27896 0.28037 0.30677 Eigenvalues --- 0.32729 0.35465 0.39750 0.47722 0.50302 Eigenvalues --- 0.52992 0.66511 0.77071 0.792591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D15 D20 D21 D10 D11 1 0.29405 -0.27430 -0.25472 0.23333 0.23178 D9 D19 D14 D6 D7 1 0.23021 -0.22528 0.22179 0.17950 0.17632 RFO step: Lambda0=1.681735361D-03 Lambda=-1.93374564D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12205716 RMS(Int)= 0.02760603 Iteration 2 RMS(Cart)= 0.02952821 RMS(Int)= 0.00538092 Iteration 3 RMS(Cart)= 0.00123717 RMS(Int)= 0.00525571 Iteration 4 RMS(Cart)= 0.00000513 RMS(Int)= 0.00525570 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00525570 Iteration 1 RMS(Cart)= 0.00017044 RMS(Int)= 0.00007225 Iteration 2 RMS(Cart)= 0.00003432 RMS(Int)= 0.00007807 Iteration 3 RMS(Cart)= 0.00000730 RMS(Int)= 0.00008067 Iteration 4 RMS(Cart)= 0.00000156 RMS(Int)= 0.00008128 Iteration 5 RMS(Cart)= 0.00000033 RMS(Int)= 0.00008142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74604 -0.01501 0.00000 -0.02964 -0.02560 2.72045 R2 2.69942 -0.00021 0.00000 -0.00197 -0.00197 2.69745 R3 4.53534 0.01932 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.01179 0.00000 0.00000 0.00000 4.62544 R5 2.82866 0.00053 0.00000 -0.01122 -0.00903 2.81963 R6 2.80325 0.00718 0.00000 0.01245 0.01014 2.81339 R7 2.52624 -0.00308 0.00000 -0.00329 -0.00329 2.52295 R8 2.82021 0.00017 0.00000 -0.00758 -0.00472 2.81549 R9 2.52569 -0.00144 0.00000 -0.00400 -0.00400 2.52169 R10 2.06208 0.00114 0.00000 -0.00013 -0.00013 2.06195 R11 2.55378 0.01591 0.00000 0.01202 0.01119 2.56497 R12 2.05435 0.00089 0.00000 -0.00170 -0.00170 2.05265 R13 2.50439 0.03547 0.00000 0.04008 0.03718 2.54157 R14 2.05582 0.00042 0.00000 0.00209 0.00209 2.05791 R15 2.75743 0.00749 0.00000 0.01245 0.00859 2.76602 R16 2.06076 0.00147 0.00000 -0.00474 -0.00474 2.05602 R17 2.04390 -0.00001 0.00000 0.00040 0.00040 2.04430 R18 2.03791 -0.00007 0.00000 0.00054 0.00054 2.03845 R19 2.04244 -0.00006 0.00000 -0.00020 -0.00020 2.04224 R20 2.04174 0.00002 0.00000 0.00048 0.00048 2.04222 A1 2.22309 -0.00030 0.00000 -0.00502 0.00495 2.22804 A2 1.63362 -0.00014 0.00000 0.06917 0.04635 1.67997 A3 1.88671 0.00128 0.00000 -0.02967 -0.03127 1.85544 A4 1.75145 0.01045 0.00000 0.17507 0.15415 1.90560 A5 1.92202 0.00667 0.00000 0.01212 0.01090 1.93291 A6 2.17799 -0.00361 0.00000 -0.01277 -0.01287 2.16512 A7 2.17627 -0.00280 0.00000 -0.00452 -0.00460 2.17167 A8 1.92413 0.00106 0.00000 0.01005 0.00431 1.92844 A9 2.13542 -0.00067 0.00000 0.01304 0.01570 2.15113 A10 2.11100 0.00225 0.00000 0.01763 0.01723 2.12824 A11 1.63491 -0.00667 0.00000 -0.03406 -0.04192 1.59300 A12 1.86056 0.00052 0.00000 0.00678 0.01453 1.87509 A13 1.49678 0.00389 0.00000 -0.00059 -0.00272 1.49407 A14 1.98823 0.00212 0.00000 0.00898 0.01207 2.00030 A15 2.11324 -0.00067 0.00000 -0.00035 -0.00224 2.11100 A16 2.13939 -0.00091 0.00000 -0.00042 -0.00151 2.13788 A17 1.59358 -0.00160 0.00000 0.08466 0.07845 1.67203 A18 1.53773 0.00275 0.00000 0.03652 0.04647 1.58421 A19 1.61835 -0.00264 0.00000 -0.11246 -0.11858 1.49977 A20 2.08831 -0.00120 0.00000 -0.00864 -0.00991 2.07840 A21 2.03668 -0.00107 0.00000 -0.00406 -0.00036 2.03631 A22 2.15747 0.00233 0.00000 0.01244 0.01013 2.16759 A23 2.15693 0.00099 0.00000 -0.01501 -0.01307 2.14386 A24 2.04540 -0.00119 0.00000 0.02654 0.02244 2.06784 A25 2.07970 0.00016 0.00000 -0.01311 -0.01179 2.06790 A26 2.05438 -0.00252 0.00000 0.01307 0.01098 2.06536 A27 2.13391 0.00344 0.00000 0.00611 0.00504 2.13895 A28 2.05244 -0.00091 0.00000 0.00657 0.00477 2.05721 A29 2.14009 -0.00011 0.00000 -0.00071 -0.00071 2.13938 A30 2.16806 -0.00033 0.00000 -0.00061 -0.00061 2.16744 A31 1.97371 0.00050 0.00000 0.00129 0.00129 1.97500 A32 2.15084 0.00017 0.00000 0.00233 0.00219 2.15303 A33 2.15056 -0.00014 0.00000 -0.00142 -0.00157 2.14899 A34 1.97611 0.00011 0.00000 0.00224 0.00209 1.97820 D1 -1.24934 -0.00466 0.00000 -0.25958 -0.26407 -1.51342 D2 0.77680 -0.00321 0.00000 -0.24044 -0.26224 0.51456 D3 0.35233 0.00155 0.00000 0.27104 0.26770 0.62003 D4 2.38215 0.00149 0.00000 0.26969 0.26824 2.65038 D5 -1.75825 0.00178 0.00000 0.26977 0.26735 -1.49090 D6 2.64453 0.00162 0.00000 0.28836 0.28379 2.92832 D7 -1.60884 0.00156 0.00000 0.28701 0.28433 -1.32452 D8 0.53395 0.00185 0.00000 0.28709 0.28344 0.81739 D9 -1.76743 0.00282 0.00000 0.30484 0.31039 -1.45704 D10 2.42785 0.00397 0.00000 0.31534 0.31542 2.74327 D11 0.27116 0.00152 0.00000 0.30068 0.30389 0.57505 D12 0.77589 0.00143 0.00000 0.05364 0.05070 0.82659 D13 -1.87606 -0.00459 0.00000 -0.03314 -0.03708 -1.91314 D14 -2.24439 -0.00078 0.00000 0.09887 0.09863 -2.14576 D15 1.38684 -0.00680 0.00000 0.01209 0.01085 1.39769 D16 -1.61271 -0.00162 0.00000 -0.12009 -0.11244 -1.72514 D17 2.75097 0.00061 0.00000 -0.11285 -0.11044 2.64053 D18 -0.08975 -0.00110 0.00000 -0.14124 -0.14076 -0.23051 D19 1.40772 0.00052 0.00000 -0.16596 -0.16127 1.24645 D20 -0.51178 0.00275 0.00000 -0.15873 -0.15928 -0.67106 D21 2.93068 0.00104 0.00000 -0.18712 -0.18960 2.74108 D22 -0.07119 0.00179 0.00000 -0.02544 -0.02683 -0.09802 D23 3.12954 0.00039 0.00000 -0.02465 -0.02605 3.10350 D24 -3.07414 -0.00135 0.00000 0.02527 0.02667 -3.04748 D25 0.12659 -0.00275 0.00000 0.02606 0.02746 0.15404 D26 0.69577 -0.00160 0.00000 -0.05224 -0.06204 0.63373 D27 2.24149 0.00064 0.00000 0.03787 0.03502 2.27651 D28 -0.93975 0.00223 0.00000 0.03123 0.03148 -0.90827 D29 -2.92752 0.00338 0.00000 0.03168 0.02396 -2.90356 D30 -1.38180 0.00563 0.00000 0.12179 0.12102 -1.26078 D31 1.72015 0.00721 0.00000 0.11515 0.11748 1.83763 D32 2.89917 0.00308 0.00000 0.04996 0.05017 2.94935 D33 -0.36456 0.00460 0.00000 0.08386 0.08408 -0.28048 D34 0.29803 -0.00312 0.00000 -0.04363 -0.04385 0.25418 D35 -2.96570 -0.00161 0.00000 -0.00973 -0.00994 -2.97565 D36 -2.01699 -0.00129 0.00000 0.16105 0.15317 -1.86383 D37 1.07251 -0.00223 0.00000 0.12513 0.11302 1.18553 D38 2.66507 0.00412 0.00000 0.20120 0.20364 2.86871 D39 -0.52861 0.00319 0.00000 0.16528 0.16349 -0.36512 D40 -0.14922 0.00174 0.00000 0.16870 0.16856 0.01933 D41 2.94028 0.00080 0.00000 0.13278 0.12841 3.06869 D42 -1.28601 0.00308 0.00000 -0.05262 -0.04138 -1.32739 D43 1.53899 0.00291 0.00000 0.04190 0.04814 1.58713 D44 0.33426 -0.00013 0.00000 -0.01483 -0.01313 0.32113 D45 -3.12392 -0.00030 0.00000 0.07968 0.07639 -3.04754 D46 -2.84870 0.00143 0.00000 -0.02231 -0.01739 -2.86609 D47 -0.02370 0.00126 0.00000 0.07221 0.07213 0.04843 D48 0.40875 -0.00341 0.00000 -0.07812 -0.07933 0.32943 D49 -2.43124 -0.00408 0.00000 -0.16800 -0.16459 -2.59583 D50 -2.78253 -0.00427 0.00000 -0.11251 -0.11780 -2.90033 D51 0.66067 -0.00494 0.00000 -0.20239 -0.20307 0.45760 Item Value Threshold Converged? Maximum Force 0.035386 0.000450 NO RMS Force 0.005008 0.000300 NO Maximum Displacement 0.999865 0.001800 NO RMS Displacement 0.142667 0.001200 NO Predicted change in Energy=-1.354525D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.517873 0.700180 -0.312100 2 8 0 -0.783611 -0.154497 -1.208108 3 8 0 -2.699982 0.383298 0.422585 4 6 0 1.270772 0.938159 0.237379 5 6 0 1.887639 -0.414711 0.112759 6 6 0 0.235714 0.949315 1.307427 7 1 0 0.096073 1.915695 1.794449 8 6 0 0.833726 -1.467223 0.077233 9 1 0 0.865889 -2.220435 -0.704757 10 6 0 -0.232242 -0.209007 1.838120 11 1 0 -0.790746 -0.247325 2.772208 12 6 0 -0.077221 -1.443057 1.066403 13 1 0 -0.835807 -2.214275 1.182628 14 6 0 1.471853 1.934127 -0.628686 15 1 0 2.174657 1.860758 -1.447814 16 1 0 1.000757 2.902036 -0.559301 17 6 0 3.141815 -0.683689 0.480691 18 1 0 3.537358 -1.686701 0.554442 19 1 0 3.882818 0.082886 0.657281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.439598 0.000000 3 O 1.427431 2.573103 0.000000 4 C 2.852209 2.739309 4.013609 0.000000 5 C 3.608462 2.991316 4.666806 1.492084 0.000000 6 C 2.400000 2.930075 3.117953 1.488781 2.452887 7 H 2.918877 3.751651 3.471048 2.181733 3.386530 8 C 3.221682 2.447678 4.003847 2.450004 1.489892 9 H 3.790315 2.691154 4.556946 3.320883 2.230010 10 C 2.665129 3.096204 2.905908 2.477380 2.741000 11 H 3.307482 3.981404 3.092506 3.475714 3.778152 12 C 2.927322 2.707910 3.260207 2.859118 2.414044 13 H 3.345664 3.156109 3.286365 3.907558 3.435143 14 C 3.249817 3.128130 4.573232 1.335086 2.497931 15 H 4.033803 3.587487 5.426176 2.123222 2.774081 16 H 3.354515 3.598238 4.582970 2.136450 3.498433 17 C 4.925068 4.305932 5.938723 2.488051 1.334421 18 H 5.657159 4.911721 6.573179 3.482504 2.129463 19 H 5.521613 5.031062 6.593829 2.780395 2.127169 6 7 8 9 10 6 C 0.000000 7 H 1.091137 0.000000 8 C 2.776806 3.864855 0.000000 9 H 3.807009 4.893487 1.086218 0.000000 10 C 1.357324 2.150362 2.412493 3.423150 0.000000 11 H 2.152012 2.533993 3.374901 4.327457 1.088998 12 C 2.424761 3.441119 1.344941 2.151924 1.463714 13 H 3.342459 4.277777 2.137130 2.541265 2.194324 14 C 2.499285 2.786520 3.531956 4.199210 3.685390 15 H 3.490212 3.851726 3.898631 4.349845 4.568857 16 H 2.807682 2.707666 4.418541 5.126310 4.116613 17 C 3.434475 4.214179 2.470623 2.991105 3.667724 18 H 4.291435 5.133937 2.754183 3.001200 4.247504 19 H 3.804571 4.357956 3.469331 4.032654 4.291072 11 12 13 14 15 11 H 0.000000 12 C 2.201968 0.000000 13 H 2.529365 1.087997 0.000000 14 C 4.630785 4.083912 5.080885 0.000000 15 H 5.571913 4.723075 5.708591 1.081798 0.000000 16 H 4.922084 4.762855 5.708233 1.078700 1.803263 17 C 4.572362 3.358852 4.319361 3.297341 3.335976 18 H 5.071762 3.658776 4.449441 4.333186 4.295398 19 H 5.140443 4.263542 5.274311 3.300540 3.241923 16 17 18 19 16 H 0.000000 17 C 4.303852 0.000000 18 H 5.360156 1.080706 0.000000 19 H 4.211171 1.080698 1.805922 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 16 0 -1.716800 0.478881 -0.259053 2 8 0 -0.909358 0.240234 -1.426756 3 8 0 -2.792632 -0.318566 0.235135 4 6 0 1.027003 0.903854 0.393665 5 6 0 1.838947 -0.133820 -0.306543 6 6 0 0.063772 0.272097 1.336818 7 1 0 -0.197276 0.887173 2.199440 8 6 0 0.961272 -1.219723 -0.826425 9 1 0 1.066795 -1.534248 -1.860740 10 6 0 -0.188130 -1.060779 1.288695 11 1 0 -0.681196 -1.598092 2.097458 12 6 0 0.113937 -1.783984 0.052495 13 1 0 -0.507811 -2.640160 -0.200741 14 6 0 1.022351 2.197597 0.064026 15 1 0 1.681487 2.609323 -0.688509 16 1 0 0.410999 2.943840 0.546690 17 6 0 3.138150 -0.327758 -0.071723 18 1 0 3.688386 -1.180486 -0.443237 19 1 0 3.759519 0.392313 0.441410 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7941827 0.8984284 0.7897777 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.8420317410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999028 0.020595 0.011517 -0.037231 Ang= 5.05 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) = 0.198664774461E-01 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 1.0006 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 16 -0.007372719 -0.003904489 -0.014892046 2 8 -0.008694348 0.005142777 -0.000487405 3 8 -0.001323915 0.002596223 -0.000453071 4 6 -0.009426045 -0.004345944 -0.013164150 5 6 -0.005003854 0.000606935 0.019099665 6 6 0.018249133 0.008569260 0.014050912 7 1 -0.003045457 -0.000161341 -0.000101067 8 6 0.012140387 -0.006332618 -0.005361892 9 1 0.002939118 -0.001259391 0.001371178 10 6 0.000970854 -0.005596437 0.002946119 11 1 -0.002896686 0.000323182 -0.001490741 12 6 -0.008654076 0.001979060 0.002258402 13 1 0.001608502 -0.001426960 0.003310380 14 6 0.007494266 0.003763546 0.005904965 15 1 -0.000071984 -0.000090219 -0.000168369 16 1 -0.000777719 -0.000304381 -0.000396130 17 6 0.004073582 0.000345917 -0.013467916 18 1 0.000047641 0.000021938 -0.000032707 19 1 -0.000256679 0.000072942 0.001073872 ------------------------------------------------------------------- Cartesian Forces: Max 0.019099665 RMS 0.006450496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015677558 RMS 0.002630293 Search for a saddle point. Step number 28 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00199 0.00235 0.00562 0.00976 0.01556 Eigenvalues --- 0.01766 0.01893 0.01926 0.02198 0.02463 Eigenvalues --- 0.02521 0.03079 0.03309 0.03634 0.04308 Eigenvalues --- 0.04397 0.04588 0.05185 0.06161 0.07072 Eigenvalues --- 0.08461 0.08603 0.08951 0.09772 0.10079 Eigenvalues --- 0.10527 0.10792 0.11025 0.12434 0.13855 Eigenvalues --- 0.15618 0.24415 0.25247 0.26481 0.26838 Eigenvalues --- 0.26917 0.27701 0.27895 0.28040 0.30593 Eigenvalues --- 0.32770 0.35549 0.40142 0.47764 0.50855 Eigenvalues --- 0.53231 0.67079 0.77062 0.792951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D15 D14 D20 D21 D13 1 0.35520 0.28110 -0.27479 -0.25931 0.25271 D19 D29 D30 D31 D12 1 -0.23568 -0.22083 -0.20447 -0.18085 0.17861 RFO step: Lambda0=9.269253248D-03 Lambda=-9.34131416D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15299677 RMS(Int)= 0.04095158 Iteration 2 RMS(Cart)= 0.05048005 RMS(Int)= 0.00639615 Iteration 3 RMS(Cart)= 0.00267302 RMS(Int)= 0.00592001 Iteration 4 RMS(Cart)= 0.00001073 RMS(Int)= 0.00592001 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00592001 Iteration 1 RMS(Cart)= 0.00029563 RMS(Int)= 0.00009969 Iteration 2 RMS(Cart)= 0.00004956 RMS(Int)= 0.00010756 Iteration 3 RMS(Cart)= 0.00001042 RMS(Int)= 0.00011106 Iteration 4 RMS(Cart)= 0.00000221 RMS(Int)= 0.00011187 Iteration 5 RMS(Cart)= 0.00000047 RMS(Int)= 0.00011205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72045 -0.00385 0.00000 -0.00988 -0.00562 2.71482 R2 2.69745 0.00029 0.00000 -0.00460 -0.00460 2.69286 R3 4.53534 0.01568 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.00947 0.00000 0.00000 0.00000 4.62544 R5 2.81963 0.00018 0.00000 0.00077 0.00200 2.82163 R6 2.81339 0.00132 0.00000 0.00154 -0.00099 2.81240 R7 2.52295 0.00005 0.00000 -0.00210 -0.00210 2.52085 R8 2.81549 -0.00015 0.00000 0.00913 0.01262 2.82811 R9 2.52169 0.00012 0.00000 -0.00142 -0.00142 2.52027 R10 2.06195 0.00020 0.00000 -0.00410 -0.00410 2.05785 R11 2.56497 0.00602 0.00000 0.01796 0.01666 2.58163 R12 2.05265 -0.00003 0.00000 -0.00530 -0.00530 2.04735 R13 2.54157 0.00916 0.00000 0.00886 0.00586 2.54743 R14 2.05791 0.00020 0.00000 0.00113 0.00113 2.05904 R15 2.76602 0.00061 0.00000 0.00406 -0.00118 2.76484 R16 2.05602 0.00024 0.00000 -0.00388 -0.00388 2.05214 R17 2.04430 0.00009 0.00000 0.00125 0.00125 2.04555 R18 2.03845 0.00004 0.00000 0.00117 0.00117 2.03962 R19 2.04224 -0.00001 0.00000 0.00043 0.00043 2.04267 R20 2.04222 0.00005 0.00000 0.00027 0.00027 2.04249 A1 2.22804 0.00092 0.00000 0.04716 0.05963 2.28767 A2 1.67997 -0.00172 0.00000 0.04224 0.02024 1.70021 A3 1.85544 0.00073 0.00000 -0.04871 -0.04718 1.80827 A4 1.90560 0.00357 0.00000 0.10880 0.08223 1.98783 A5 1.93291 0.00142 0.00000 -0.05118 -0.05849 1.87442 A6 2.16512 -0.00032 0.00000 0.02303 0.02553 2.19065 A7 2.17167 -0.00070 0.00000 0.02085 0.02378 2.19546 A8 1.92844 0.00121 0.00000 -0.02887 -0.04160 1.88684 A9 2.15113 -0.00057 0.00000 0.01584 0.02324 2.17437 A10 2.12824 0.00079 0.00000 0.02618 0.03077 2.15901 A11 1.59300 -0.00275 0.00000 -0.10248 -0.11209 1.48091 A12 1.87509 -0.00041 0.00000 0.02673 0.03557 1.91066 A13 1.49407 0.00154 0.00000 0.03534 0.03407 1.52814 A14 2.00030 0.00110 0.00000 0.03538 0.04214 2.04244 A15 2.11100 -0.00061 0.00000 -0.01163 -0.01597 2.09503 A16 2.13788 -0.00011 0.00000 -0.01447 -0.01708 2.12080 A17 1.67203 -0.00149 0.00000 0.10390 0.09357 1.76560 A18 1.58421 0.00095 0.00000 0.00531 0.01593 1.60014 A19 1.49977 0.00036 0.00000 -0.12325 -0.12718 1.37259 A20 2.07840 -0.00051 0.00000 -0.00168 0.00013 2.07852 A21 2.03631 -0.00046 0.00000 -0.02259 -0.02066 2.01565 A22 2.16759 0.00097 0.00000 0.02521 0.02130 2.18889 A23 2.14386 0.00011 0.00000 -0.00610 -0.00379 2.14007 A24 2.06784 0.00026 0.00000 0.01202 0.00737 2.07522 A25 2.06790 -0.00040 0.00000 -0.00477 -0.00277 2.06513 A26 2.06536 -0.00064 0.00000 -0.01147 -0.01266 2.05270 A27 2.13895 0.00126 0.00000 0.01376 0.01445 2.15339 A28 2.05721 -0.00048 0.00000 -0.00150 -0.00196 2.05524 A29 2.13938 0.00008 0.00000 -0.00026 -0.00027 2.13912 A30 2.16744 -0.00015 0.00000 0.00047 0.00046 2.16790 A31 1.97500 0.00012 0.00000 -0.00060 -0.00061 1.97439 A32 2.15303 0.00007 0.00000 0.00003 0.00003 2.15306 A33 2.14899 0.00001 0.00000 0.00035 0.00035 2.14934 A34 1.97820 -0.00002 0.00000 -0.00020 -0.00020 1.97800 D1 -1.51342 -0.00187 0.00000 -0.29108 -0.29377 -1.80719 D2 0.51456 -0.00198 0.00000 -0.29502 -0.30855 0.20601 D3 0.62003 0.00118 0.00000 0.28155 0.27175 0.89178 D4 2.65038 0.00128 0.00000 0.28697 0.28120 2.93158 D5 -1.49090 0.00161 0.00000 0.28612 0.28032 -1.21058 D6 2.92832 0.00166 0.00000 0.33517 0.32831 -3.02655 D7 -1.32452 0.00176 0.00000 0.34058 0.33777 -0.98675 D8 0.81739 0.00210 0.00000 0.33973 0.33688 1.15427 D9 -1.45704 0.00075 0.00000 0.37096 0.38122 -1.07582 D10 2.74327 0.00125 0.00000 0.36445 0.36788 3.11115 D11 0.57505 0.00036 0.00000 0.33561 0.33991 0.91496 D12 0.82659 0.00019 0.00000 0.21002 0.20486 1.03145 D13 -1.91314 -0.00368 0.00000 0.17172 0.16695 -1.74619 D14 -2.14576 -0.00219 0.00000 0.25417 0.25269 -1.89307 D15 1.39769 -0.00607 0.00000 0.21587 0.21478 1.61247 D16 -1.72514 -0.00080 0.00000 -0.20904 -0.20055 -1.92569 D17 2.64053 0.00082 0.00000 -0.19484 -0.18989 2.45065 D18 -0.23051 -0.00063 0.00000 -0.22902 -0.22613 -0.45664 D19 1.24645 0.00165 0.00000 -0.25318 -0.24838 0.99807 D20 -0.67106 0.00326 0.00000 -0.23898 -0.23772 -0.90878 D21 2.74108 0.00181 0.00000 -0.27315 -0.27396 2.46712 D22 -0.09802 0.00161 0.00000 -0.03824 -0.04184 -0.13986 D23 3.10350 0.00069 0.00000 -0.02966 -0.03326 3.07024 D24 -3.04748 -0.00130 0.00000 0.01858 0.02218 -3.02530 D25 0.15404 -0.00223 0.00000 0.02716 0.03076 0.18480 D26 0.63373 0.00066 0.00000 -0.16973 -0.17843 0.45530 D27 2.27651 0.00084 0.00000 -0.10515 -0.10592 2.17059 D28 -0.90827 0.00103 0.00000 -0.08133 -0.07859 -0.98686 D29 -2.90356 0.00410 0.00000 -0.13456 -0.14274 -3.04630 D30 -1.26078 0.00428 0.00000 -0.06998 -0.07023 -1.33100 D31 1.83763 0.00447 0.00000 -0.04616 -0.04290 1.79473 D32 2.94935 0.00221 0.00000 0.00775 0.00647 2.95582 D33 -0.28048 0.00312 0.00000 0.01040 0.00912 -0.27136 D34 0.25418 -0.00213 0.00000 -0.02241 -0.02113 0.23305 D35 -2.97565 -0.00123 0.00000 -0.01976 -0.01848 -2.99413 D36 -1.86383 -0.00033 0.00000 0.00176 -0.00590 -1.86973 D37 1.18553 -0.00073 0.00000 0.01631 0.00510 1.19063 D38 2.86871 0.00190 0.00000 0.09931 0.10277 2.97148 D39 -0.36512 0.00150 0.00000 0.11387 0.11378 -0.25134 D40 0.01933 0.00015 0.00000 0.05460 0.05559 0.07492 D41 3.06869 -0.00024 0.00000 0.06915 0.06660 3.13529 D42 -1.32739 0.00101 0.00000 -0.10740 -0.09567 -1.42306 D43 1.58713 0.00166 0.00000 -0.10369 -0.09702 1.49011 D44 0.32113 -0.00046 0.00000 -0.05177 -0.05010 0.27103 D45 -3.04754 0.00019 0.00000 -0.04806 -0.05144 -3.09898 D46 -2.86609 -0.00030 0.00000 -0.02742 -0.02147 -2.88756 D47 0.04843 0.00035 0.00000 -0.02371 -0.02282 0.02561 D48 0.32943 -0.00127 0.00000 0.03679 0.03606 0.36549 D49 -2.59583 -0.00212 0.00000 0.03116 0.03505 -2.56077 D50 -2.90033 -0.00162 0.00000 0.05058 0.04651 -2.85382 D51 0.45760 -0.00248 0.00000 0.04495 0.04550 0.50310 Item Value Threshold Converged? Maximum Force 0.009078 0.000450 NO RMS Force 0.001923 0.000300 NO Maximum Displacement 1.156299 0.001800 NO RMS Displacement 0.192448 0.001200 NO Predicted change in Energy= 2.975818D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.399867 0.864801 -0.310184 2 8 0 -0.886197 -0.228058 -1.088444 3 8 0 -2.604354 0.995185 0.440036 4 6 0 1.256319 0.909960 0.215459 5 6 0 1.946947 -0.413139 0.171744 6 6 0 0.315481 0.882924 1.368284 7 1 0 0.233428 1.792512 1.961387 8 6 0 0.905389 -1.476622 0.017193 9 1 0 0.978611 -2.168953 -0.812927 10 6 0 -0.187950 -0.306923 1.812316 11 1 0 -0.752142 -0.396287 2.740176 12 6 0 -0.052993 -1.492081 0.965073 13 1 0 -0.847787 -2.231281 0.999132 14 6 0 1.278332 1.827938 -0.752176 15 1 0 1.915518 1.741404 -1.622937 16 1 0 0.720129 2.751319 -0.725480 17 6 0 3.174535 -0.642094 0.640015 18 1 0 3.593076 -1.632454 0.751518 19 1 0 3.875116 0.147386 0.872656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.436623 0.000000 3 O 1.424998 2.604733 0.000000 4 C 2.708074 2.754202 3.868138 0.000000 5 C 3.614768 3.106290 4.771760 1.493141 0.000000 6 C 2.400000 2.951919 3.065890 1.488258 2.402742 7 H 2.947598 3.825929 3.317114 2.207593 3.317207 8 C 3.302066 2.447678 4.313574 2.420380 1.496572 9 H 3.887617 2.705641 4.941591 3.257976 2.233861 10 C 2.710477 2.984657 3.068818 2.473190 2.694539 11 H 3.363716 3.834659 3.264587 3.480574 3.725884 12 C 2.999207 2.551258 3.601611 2.836551 2.406917 13 H 3.406585 2.893502 3.715938 3.861191 3.435222 14 C 2.880232 3.004227 4.146094 1.333974 2.514578 15 H 3.671992 3.466132 5.024135 2.122626 2.804269 16 H 2.868066 3.404220 3.936320 2.136228 3.510539 17 C 4.909049 4.432668 6.009678 2.503731 1.333668 18 H 5.682691 5.041992 6.738668 3.494519 2.128992 19 H 5.453370 5.163040 6.549004 2.805624 2.126805 6 7 8 9 10 6 C 0.000000 7 H 1.088969 0.000000 8 C 2.782247 3.862468 0.000000 9 H 3.809380 4.893395 1.083412 0.000000 10 C 1.366142 2.146488 2.405421 3.423436 0.000000 11 H 2.158307 2.523629 3.365883 4.331558 1.089598 12 C 2.437007 3.444304 1.348040 2.164173 1.463090 13 H 3.344807 4.276197 2.146471 2.573553 2.190845 14 C 2.513261 2.908007 3.413376 4.008573 3.644754 15 H 3.499215 3.959724 3.750477 4.101805 4.518980 16 H 2.835222 2.894035 4.296670 4.927833 4.076501 17 C 3.321181 4.040227 2.496671 3.043751 3.576721 18 H 4.177338 4.947869 2.790552 3.093662 4.144693 19 H 3.668469 4.141698 3.491203 4.073862 4.194980 11 12 13 14 15 11 H 0.000000 12 C 2.200128 0.000000 13 H 2.531320 1.085943 0.000000 14 C 4.611564 3.967858 4.905580 0.000000 15 H 5.542823 4.585658 5.503937 1.082459 0.000000 16 H 4.907726 4.632724 5.500813 1.079322 1.803971 17 C 4.459808 3.353368 4.339764 3.410988 3.519537 18 H 4.935969 3.655015 4.487892 4.426449 4.453668 19 H 5.019435 4.257515 5.289599 3.493941 3.550902 16 17 18 19 16 H 0.000000 17 C 4.404990 0.000000 18 H 5.445439 1.080936 0.000000 19 H 4.391862 1.080840 1.806114 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 16 0 -1.707822 0.352597 -0.243161 2 8 0 -0.978714 -0.068170 -1.407311 3 8 0 -2.815858 -0.237143 0.431435 4 6 0 0.858341 0.970335 0.362537 5 6 0 1.897019 0.084887 -0.242936 6 6 0 0.087607 0.150511 1.336585 7 1 0 -0.196151 0.630466 2.271988 8 6 0 1.201224 -1.062116 -0.906246 9 1 0 1.389270 -1.256803 -1.955301 10 6 0 0.000868 -1.203085 1.173496 11 1 0 -0.416117 -1.860932 1.935456 12 6 0 0.389762 -1.786975 -0.110431 13 1 0 -0.146974 -2.668400 -0.448477 14 6 0 0.513764 2.178863 -0.084914 15 1 0 1.057277 2.685443 -0.872118 16 1 0 -0.283999 2.775197 0.330893 17 6 0 3.178644 0.060108 0.125157 18 1 0 3.877057 -0.696475 -0.203817 19 1 0 3.637984 0.837286 0.719476 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8497258 0.8960471 0.7968231 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.5533115811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998463 -0.002658 -0.001219 -0.055341 Ang= -6.35 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) = 0.246741829077E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 1.0007 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 16 -0.013105954 -0.002612252 -0.011312089 2 8 -0.010224575 0.005925345 -0.003177694 3 8 0.000772893 0.000014371 -0.001706795 4 6 -0.002217335 -0.005556958 -0.006497429 5 6 -0.003979821 -0.000296627 0.009722590 6 6 0.007618759 -0.002362873 0.017148087 7 1 -0.002380206 0.001415821 -0.002116253 8 6 0.011467426 -0.005250863 0.000835481 9 1 0.002114238 -0.002048077 0.001817804 10 6 0.002228486 0.005404771 0.002139859 11 1 -0.001150080 0.000871805 -0.001206995 12 6 -0.004756121 0.001490540 -0.002026227 13 1 0.001915162 -0.002804333 0.002538416 14 6 0.010204124 0.005181827 0.005958413 15 1 -0.000127474 -0.000160167 0.000018713 16 1 0.000078133 0.000305345 -0.000180069 17 6 0.002336622 0.000363387 -0.013105092 18 1 -0.000243048 0.000085613 0.000086384 19 1 -0.000551229 0.000033326 0.001062897 ------------------------------------------------------------------- Cartesian Forces: Max 0.017148087 RMS 0.005338658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017442479 RMS 0.002866392 Search for a saddle point. Step number 29 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00237 0.00283 0.00511 0.00996 0.01552 Eigenvalues --- 0.01768 0.01890 0.01923 0.02186 0.02449 Eigenvalues --- 0.02527 0.03108 0.03346 0.03643 0.04317 Eigenvalues --- 0.04404 0.04586 0.05003 0.06055 0.07075 Eigenvalues --- 0.08427 0.08530 0.08670 0.09678 0.10012 Eigenvalues --- 0.10105 0.10612 0.10893 0.12159 0.13742 Eigenvalues --- 0.15604 0.24336 0.25180 0.26433 0.26838 Eigenvalues --- 0.26917 0.27683 0.27892 0.28039 0.30282 Eigenvalues --- 0.32485 0.34926 0.40024 0.47756 0.50829 Eigenvalues --- 0.53030 0.66881 0.77015 0.792881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D20 D8 D7 D1 D6 1 0.25409 0.25347 0.24953 -0.24068 0.23504 D15 D10 D2 D9 D21 1 -0.22686 0.20747 -0.20605 0.20198 0.19973 RFO step: Lambda0=8.586979010D-03 Lambda=-1.22117962D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.969 Iteration 1 RMS(Cart)= 0.10970306 RMS(Int)= 0.04071040 Iteration 2 RMS(Cart)= 0.04409690 RMS(Int)= 0.00488123 Iteration 3 RMS(Cart)= 0.00253216 RMS(Int)= 0.00423153 Iteration 4 RMS(Cart)= 0.00000526 RMS(Int)= 0.00423153 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00423153 Iteration 1 RMS(Cart)= 0.00012553 RMS(Int)= 0.00004357 Iteration 2 RMS(Cart)= 0.00001937 RMS(Int)= 0.00004683 Iteration 3 RMS(Cart)= 0.00000425 RMS(Int)= 0.00004829 Iteration 4 RMS(Cart)= 0.00000092 RMS(Int)= 0.00004864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71482 -0.00193 0.00000 0.01095 0.01345 2.72828 R2 2.69286 -0.00155 0.00000 0.00853 0.00853 2.70139 R3 4.53534 0.01744 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.01155 0.00000 0.00000 0.00000 4.62544 R5 2.82163 -0.00078 0.00000 -0.00370 -0.00594 2.81568 R6 2.81240 0.00603 0.00000 0.01179 0.00989 2.82229 R7 2.52085 -0.00037 0.00000 0.00076 0.00076 2.52160 R8 2.82811 -0.00010 0.00000 -0.00155 -0.00215 2.82596 R9 2.52027 -0.00286 0.00000 -0.00127 -0.00127 2.51900 R10 2.05785 0.00021 0.00000 0.00428 0.00428 2.06213 R11 2.58163 -0.00363 0.00000 -0.02972 -0.03033 2.55130 R12 2.04735 0.00006 0.00000 0.00426 0.00426 2.05162 R13 2.54743 0.00429 0.00000 -0.01693 -0.01644 2.53099 R14 2.05904 -0.00050 0.00000 0.00324 0.00324 2.06228 R15 2.76484 0.00374 0.00000 0.00067 0.00063 2.76547 R16 2.05214 0.00059 0.00000 0.00271 0.00271 2.05485 R17 2.04555 -0.00008 0.00000 -0.00046 -0.00046 2.04509 R18 2.03962 0.00022 0.00000 -0.00124 -0.00124 2.03838 R19 2.04267 -0.00016 0.00000 -0.00075 -0.00075 2.04192 R20 2.04249 -0.00010 0.00000 -0.00032 -0.00032 2.04217 A1 2.28767 0.00008 0.00000 -0.07767 -0.07593 2.21174 A2 1.70021 -0.00113 0.00000 -0.06573 -0.08299 1.61723 A3 1.80827 0.00080 0.00000 0.05629 0.05598 1.86425 A4 1.98783 0.00140 0.00000 0.01330 -0.00825 1.97958 A5 1.87442 0.00162 0.00000 0.02017 0.01957 1.89399 A6 2.19065 -0.00261 0.00000 -0.02769 -0.03089 2.15976 A7 2.19546 0.00127 0.00000 -0.01542 -0.01827 2.17718 A8 1.88684 0.00191 0.00000 0.03359 0.02749 1.91433 A9 2.17437 -0.00005 0.00000 -0.00381 0.00040 2.17477 A10 2.15901 -0.00133 0.00000 -0.02468 -0.02245 2.13656 A11 1.48091 0.00252 0.00000 0.10889 0.10461 1.58552 A12 1.91066 -0.00003 0.00000 0.08863 0.09698 2.00764 A13 1.52814 -0.00167 0.00000 -0.11992 -0.12298 1.40516 A14 2.04244 -0.00047 0.00000 -0.06251 -0.06899 1.97345 A15 2.09503 -0.00006 0.00000 0.02792 0.02864 2.12368 A16 2.12080 0.00036 0.00000 0.01887 0.02326 2.14407 A17 1.76560 0.00187 0.00000 -0.08298 -0.08632 1.67928 A18 1.60014 0.00057 0.00000 0.03970 0.04729 1.64743 A19 1.37259 -0.00176 0.00000 0.05765 0.05340 1.42599 A20 2.07852 0.00011 0.00000 0.00343 0.00269 2.08121 A21 2.01565 -0.00035 0.00000 0.01845 0.01997 2.03562 A22 2.18889 0.00023 0.00000 -0.02230 -0.02336 2.16553 A23 2.14007 -0.00077 0.00000 -0.00969 -0.00732 2.13275 A24 2.07522 0.00078 0.00000 0.01469 0.00759 2.08281 A25 2.06513 0.00002 0.00000 -0.01042 -0.00878 2.05636 A26 2.05270 0.00025 0.00000 0.01854 0.01419 2.06689 A27 2.15339 -0.00049 0.00000 -0.01656 -0.01711 2.13628 A28 2.05524 0.00036 0.00000 0.01922 0.01859 2.07383 A29 2.13912 -0.00032 0.00000 -0.00351 -0.00352 2.13560 A30 2.16790 0.00043 0.00000 0.00290 0.00290 2.17080 A31 1.97439 -0.00011 0.00000 0.00022 0.00021 1.97460 A32 2.15306 -0.00010 0.00000 0.00184 0.00181 2.15487 A33 2.14934 -0.00001 0.00000 -0.00234 -0.00236 2.14698 A34 1.97800 0.00019 0.00000 0.00140 0.00137 1.97938 D1 -1.80719 -0.00165 0.00000 0.32136 0.32068 -1.48650 D2 0.20601 -0.00161 0.00000 0.29165 0.28537 0.49138 D3 0.89178 -0.00020 0.00000 -0.23533 -0.23358 0.65820 D4 2.93158 0.00018 0.00000 -0.25670 -0.24766 2.68392 D5 -1.21058 -0.00009 0.00000 -0.26790 -0.26064 -1.47122 D6 -3.02655 -0.00030 0.00000 -0.32908 -0.33396 2.92268 D7 -0.98675 0.00008 0.00000 -0.35045 -0.34804 -1.33479 D8 1.15427 -0.00019 0.00000 -0.36165 -0.36102 0.79325 D9 -1.07582 0.00086 0.00000 -0.32789 -0.32994 -1.40576 D10 3.11115 0.00033 0.00000 -0.32885 -0.32955 2.78160 D11 0.91496 0.00002 0.00000 -0.29070 -0.29455 0.62042 D12 1.03145 -0.00356 0.00000 -0.10237 -0.10358 0.92788 D13 -1.74619 -0.00478 0.00000 -0.11216 -0.11502 -1.86121 D14 -1.89307 -0.00511 0.00000 0.00682 0.00775 -1.88532 D15 1.61247 -0.00633 0.00000 -0.00296 -0.00369 1.60878 D16 -1.92569 0.00397 0.00000 0.09843 0.10310 -1.82259 D17 2.45065 0.00276 0.00000 -0.05156 -0.04581 2.40483 D18 -0.45664 0.00352 0.00000 0.01886 0.01911 -0.43753 D19 0.99807 0.00490 0.00000 -0.01307 -0.01153 0.98654 D20 -0.90878 0.00369 0.00000 -0.16306 -0.16045 -1.06923 D21 2.46712 0.00446 0.00000 -0.09264 -0.09552 2.37159 D22 -0.13986 0.00101 0.00000 -0.07114 -0.07119 -0.21105 D23 3.07024 0.00096 0.00000 -0.06362 -0.06367 3.00656 D24 -3.02530 -0.00072 0.00000 0.05396 0.05402 -2.97128 D25 0.18480 -0.00077 0.00000 0.06148 0.06153 0.24633 D26 0.45530 0.00097 0.00000 0.07763 0.06925 0.52455 D27 2.17059 0.00278 0.00000 0.07633 0.07455 2.24515 D28 -0.98686 0.00213 0.00000 0.04850 0.04859 -0.93827 D29 -3.04630 0.00250 0.00000 0.09250 0.08593 -2.96037 D30 -1.33100 0.00431 0.00000 0.09120 0.09123 -1.23977 D31 1.79473 0.00366 0.00000 0.06338 0.06527 1.85999 D32 2.95582 0.00092 0.00000 0.02255 0.02249 2.97831 D33 -0.27136 0.00206 0.00000 0.03637 0.03631 -0.23505 D34 0.23305 -0.00119 0.00000 -0.00110 -0.00104 0.23201 D35 -2.99413 -0.00004 0.00000 0.01272 0.01277 -2.98135 D36 -1.86973 0.00086 0.00000 0.24148 0.23428 -1.63545 D37 1.19063 0.00139 0.00000 0.16140 0.15122 1.34185 D38 2.97148 -0.00109 0.00000 0.18892 0.19118 -3.12053 D39 -0.25134 -0.00056 0.00000 0.10885 0.10811 -0.14323 D40 0.07492 -0.00018 0.00000 0.27356 0.27484 0.34976 D41 3.13529 0.00035 0.00000 0.19349 0.19178 -2.95612 D42 -1.42306 -0.00037 0.00000 0.14587 0.15282 -1.27024 D43 1.49011 0.00031 0.00000 0.25789 0.26052 1.75063 D44 0.27103 0.00097 0.00000 0.07679 0.07882 0.34985 D45 -3.09898 0.00165 0.00000 0.18881 0.18652 -2.91246 D46 -2.88756 0.00028 0.00000 0.04726 0.05176 -2.83580 D47 0.02561 0.00096 0.00000 0.15928 0.15946 0.18507 D48 0.36549 -0.00199 0.00000 -0.16155 -0.16172 0.20377 D49 -2.56077 -0.00252 0.00000 -0.26235 -0.26072 -2.82150 D50 -2.85382 -0.00152 0.00000 -0.23819 -0.24114 -3.09496 D51 0.50310 -0.00205 0.00000 -0.33899 -0.34015 0.16296 Item Value Threshold Converged? Maximum Force 0.006500 0.000450 NO RMS Force 0.002008 0.000300 NO Maximum Displacement 0.921510 0.001800 NO RMS Displacement 0.141716 0.001200 NO Predicted change in Energy=-6.378660D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.488194 0.836972 -0.223006 2 8 0 -0.750580 -0.033045 -1.108097 3 8 0 -2.670604 0.507543 0.509722 4 6 0 1.313646 0.949462 0.259826 5 6 0 1.943086 -0.397996 0.169025 6 6 0 0.309070 0.930242 1.364804 7 1 0 0.334230 1.830298 1.981291 8 6 0 0.880362 -1.443394 0.050383 9 1 0 0.942076 -2.173980 -0.750311 10 6 0 -0.282545 -0.215338 1.765288 11 1 0 -1.031713 -0.236434 2.558551 12 6 0 -0.073666 -1.439078 0.990409 13 1 0 -0.765726 -2.267410 1.121991 14 6 0 1.344110 1.849689 -0.724664 15 1 0 1.988215 1.742661 -1.587716 16 1 0 0.794301 2.777692 -0.718625 17 6 0 3.183934 -0.682123 0.564554 18 1 0 3.573721 -1.687955 0.627241 19 1 0 3.917871 0.077730 0.792173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443742 0.000000 3 O 1.429513 2.568281 0.000000 4 C 2.845362 2.664125 4.016465 0.000000 5 C 3.667767 3.003343 4.714044 1.489995 0.000000 6 C 2.399999 2.857625 3.128626 1.493492 2.421593 7 H 3.027681 3.767384 3.597809 2.167619 3.292115 8 C 3.299222 2.447679 4.077561 2.440771 1.495432 9 H 3.905137 2.752581 4.672227 3.303685 2.236363 10 C 2.552304 2.916955 2.793175 2.484150 2.744968 11 H 3.016228 3.683030 2.727117 3.491589 3.819079 12 C 2.941712 2.615123 3.280927 2.857186 2.413672 13 H 3.459504 3.156883 3.421082 3.926243 3.426443 14 C 3.049459 2.842434 4.409421 1.334374 2.491894 15 H 3.842932 3.299116 5.256363 2.120759 2.769583 16 H 3.036744 3.230881 4.320646 2.137641 3.491794 17 C 4.975608 4.324288 5.974439 2.500582 1.332995 18 H 5.720241 4.944664 6.620092 3.492693 2.129067 19 H 5.552709 5.041601 6.608519 2.797374 2.124713 6 7 8 9 10 6 C 0.000000 7 H 1.091233 0.000000 8 C 2.772765 3.839756 0.000000 9 H 3.809279 4.885220 1.085669 0.000000 10 C 1.350092 2.147485 2.408604 3.415291 0.000000 11 H 2.140996 2.543700 3.376934 4.312597 1.091313 12 C 2.429061 3.440501 1.339342 2.145209 1.463423 13 H 3.382177 4.328916 2.130012 2.535908 2.204154 14 C 2.506504 2.888326 3.414697 4.043785 3.620800 15 H 3.492410 3.934611 3.749887 4.139533 4.498082 16 H 2.826517 2.898063 4.291427 4.953978 4.035795 17 C 3.391896 4.054653 2.479990 2.996738 3.698124 18 H 4.249341 4.970498 2.765277 3.009888 4.281885 19 H 3.752083 4.162689 3.477145 4.037922 4.321612 11 12 13 14 15 11 H 0.000000 12 C 2.196195 0.000000 13 H 2.501862 1.087380 0.000000 14 C 4.558063 3.970837 4.981169 0.000000 15 H 5.498028 4.584926 5.568426 1.082213 0.000000 16 H 4.812397 4.631988 5.592370 1.078665 1.803341 17 C 4.684692 3.371393 4.292281 3.384835 3.455661 18 H 5.200662 3.673862 4.405830 4.394739 4.380524 19 H 5.264710 4.274619 5.248289 3.473454 3.487039 16 17 18 19 16 H 0.000000 17 C 4.396273 0.000000 18 H 5.429414 1.080537 0.000000 19 H 4.396476 1.080671 1.806456 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 16 0 -1.733153 0.458634 -0.199784 2 8 0 -0.872084 0.278282 -1.344521 3 8 0 -2.779810 -0.415667 0.228719 4 6 0 1.000680 0.924730 0.436608 5 6 0 1.897870 -0.058133 -0.233553 6 6 0 0.079952 0.181822 1.348125 7 1 0 -0.056756 0.674469 2.312179 8 6 0 1.078194 -1.126969 -0.883198 9 1 0 1.254271 -1.369905 -1.926584 10 6 0 -0.232709 -1.114549 1.137383 11 1 0 -0.919446 -1.660088 1.786803 12 6 0 0.193504 -1.762274 -0.103746 13 1 0 -0.298331 -2.682224 -0.410644 14 6 0 0.788981 2.162640 -0.014299 15 1 0 1.397064 2.608193 -0.790768 16 1 0 0.054773 2.841151 0.390768 17 6 0 3.188972 -0.223253 0.053960 18 1 0 3.787103 -1.034524 -0.335451 19 1 0 3.754262 0.479772 0.648984 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8798713 0.9041017 0.7912637 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.5029444855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999181 -0.018513 0.006438 0.035413 Ang= -4.64 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) = 0.287876999731E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 1.0008 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 16 -0.008588301 -0.005025376 -0.018222796 2 8 -0.012716039 0.006558744 -0.004085574 3 8 -0.002560563 0.003379262 -0.000200420 4 6 -0.012226429 -0.012665311 -0.011718077 5 6 -0.002877230 0.000053718 0.012283761 6 6 0.026012351 0.017121693 0.014694605 7 1 -0.009104474 0.002671799 -0.002374581 8 6 0.018717163 -0.004340226 -0.008691648 9 1 0.004132763 -0.001905157 0.001830156 10 6 -0.003341772 -0.011794408 0.005885188 11 1 0.002743881 -0.001440987 0.003879243 12 6 -0.012493142 -0.002042030 0.009500242 13 1 -0.001993807 0.001101020 0.000389498 14 6 0.011478659 0.008084945 0.007719735 15 1 -0.000212235 -0.000210328 -0.000404704 16 1 -0.000229518 0.000050612 0.000094557 17 6 0.003386966 0.000423794 -0.011295113 18 1 0.000031424 0.000073674 -0.000003265 19 1 -0.000159698 -0.000095438 0.000719194 ------------------------------------------------------------------- Cartesian Forces: Max 0.026012351 RMS 0.008260336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021038351 RMS 0.003897106 Search for a saddle point. Step number 30 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00007 0.00416 0.00910 0.01011 0.01550 Eigenvalues --- 0.01769 0.01899 0.01935 0.02190 0.02459 Eigenvalues --- 0.02523 0.03142 0.03361 0.03639 0.04324 Eigenvalues --- 0.04502 0.04592 0.05145 0.06151 0.06987 Eigenvalues --- 0.08409 0.08506 0.08656 0.09988 0.10100 Eigenvalues --- 0.10356 0.10629 0.10915 0.12043 0.13498 Eigenvalues --- 0.15555 0.24350 0.25189 0.26457 0.26838 Eigenvalues --- 0.26917 0.27674 0.27889 0.28039 0.30212 Eigenvalues --- 0.32551 0.35167 0.40063 0.47799 0.51163 Eigenvalues --- 0.53187 0.66923 0.77030 0.792921000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D9 D10 D11 D7 D2 1 0.32033 0.30829 0.30598 0.25457 -0.25261 D6 D1 D8 D4 D3 1 0.24862 -0.24846 0.24273 0.22474 0.21879 RFO step: Lambda0=3.482456782D-03 Lambda=-1.66915874D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09146039 RMS(Int)= 0.05552006 Iteration 2 RMS(Cart)= 0.06069790 RMS(Int)= 0.00806245 Iteration 3 RMS(Cart)= 0.00531737 RMS(Int)= 0.00639165 Iteration 4 RMS(Cart)= 0.00001532 RMS(Int)= 0.00639165 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00639165 Iteration 1 RMS(Cart)= 0.00021226 RMS(Int)= 0.00002961 Iteration 2 RMS(Cart)= 0.00001169 RMS(Int)= 0.00003097 Iteration 3 RMS(Cart)= 0.00000229 RMS(Int)= 0.00003155 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00003169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72828 -0.00332 0.00000 -0.01206 -0.00691 2.72136 R2 2.70139 0.00124 0.00000 -0.00826 -0.00826 2.69313 R3 4.53534 0.02104 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.01356 0.00000 0.00000 0.00000 4.62544 R5 2.81568 0.00092 0.00000 -0.00568 -0.00494 2.81074 R6 2.82229 0.00321 0.00000 0.00597 0.00441 2.82670 R7 2.52160 0.00013 0.00000 -0.00095 -0.00095 2.52065 R8 2.82596 -0.00021 0.00000 -0.00818 -0.00652 2.81943 R9 2.51900 -0.00019 0.00000 -0.00216 -0.00216 2.51684 R10 2.06213 0.00065 0.00000 0.00118 0.00118 2.06331 R11 2.55130 0.01444 0.00000 0.00950 0.00845 2.55975 R12 2.05162 0.00017 0.00000 -0.00249 -0.00249 2.04913 R13 2.53099 0.01734 0.00000 0.01927 0.01515 2.54614 R14 2.06228 0.00096 0.00000 0.00078 0.00078 2.06306 R15 2.76547 0.00076 0.00000 -0.00367 -0.00904 2.75643 R16 2.05485 0.00048 0.00000 -0.00381 -0.00381 2.05104 R17 2.04509 0.00022 0.00000 0.00068 0.00068 2.04577 R18 2.03838 0.00016 0.00000 0.00182 0.00182 2.04020 R19 2.04192 -0.00006 0.00000 0.00004 0.00004 2.04196 R20 2.04217 -0.00002 0.00000 0.00047 0.00047 2.04265 A1 2.21174 0.00160 0.00000 0.05481 0.06481 2.27655 A2 1.61723 -0.00063 0.00000 0.07447 0.04556 1.66279 A3 1.86425 0.00067 0.00000 -0.03390 -0.03202 1.83223 A4 1.97958 0.00329 0.00000 0.09333 0.05879 2.03838 A5 1.89399 0.00330 0.00000 0.02191 0.02413 1.91812 A6 2.15976 -0.00094 0.00000 -0.00542 -0.00831 2.15145 A7 2.17718 -0.00114 0.00000 0.00381 0.00159 2.17877 A8 1.91433 0.00123 0.00000 0.02084 0.01341 1.92773 A9 2.17477 -0.00028 0.00000 -0.00076 0.00392 2.17869 A10 2.13656 -0.00011 0.00000 -0.00306 -0.00113 2.13543 A11 1.58552 -0.00336 0.00000 -0.00027 -0.00864 1.57688 A12 2.00764 -0.00130 0.00000 -0.06855 -0.05829 1.94935 A13 1.40516 0.00321 0.00000 0.03150 0.02700 1.43216 A14 1.97345 0.00243 0.00000 0.02958 0.03127 2.00472 A15 2.12368 -0.00134 0.00000 -0.00995 -0.00960 2.11407 A16 2.14407 -0.00086 0.00000 -0.01020 -0.01184 2.13223 A17 1.67928 -0.00093 0.00000 0.12240 0.11404 1.79332 A18 1.64743 0.00022 0.00000 0.01160 0.02337 1.67080 A19 1.42599 0.00190 0.00000 -0.12084 -0.12706 1.29893 A20 2.08121 -0.00089 0.00000 -0.01774 -0.01918 2.06203 A21 2.03562 -0.00032 0.00000 0.00958 0.01384 2.04946 A22 2.16553 0.00116 0.00000 0.00788 0.00518 2.17071 A23 2.13275 0.00129 0.00000 -0.00579 -0.00520 2.12756 A24 2.08281 -0.00100 0.00000 0.01205 0.01077 2.09358 A25 2.05636 -0.00029 0.00000 -0.00364 -0.00383 2.05253 A26 2.06689 -0.00093 0.00000 0.00085 0.00037 2.06727 A27 2.13628 0.00222 0.00000 0.00620 0.00658 2.14286 A28 2.07383 -0.00134 0.00000 -0.00741 -0.00794 2.06589 A29 2.13560 0.00018 0.00000 0.00174 0.00174 2.13734 A30 2.17080 -0.00024 0.00000 0.00021 0.00021 2.17101 A31 1.97460 0.00009 0.00000 -0.00220 -0.00220 1.97240 A32 2.15487 0.00000 0.00000 0.00055 0.00046 2.15532 A33 2.14698 0.00013 0.00000 0.00131 0.00121 2.14819 A34 1.97938 -0.00010 0.00000 -0.00038 -0.00047 1.97890 D1 -1.48650 -0.00351 0.00000 -0.39083 -0.39217 -1.87867 D2 0.49138 -0.00256 0.00000 -0.35258 -0.36620 0.12518 D3 0.65820 0.00008 0.00000 0.30332 0.30167 0.95987 D4 2.68392 0.00074 0.00000 0.31983 0.31900 3.00293 D5 -1.47122 0.00109 0.00000 0.31613 0.31215 -1.15908 D6 2.92268 0.00176 0.00000 0.38464 0.38193 -2.97858 D7 -1.33479 0.00242 0.00000 0.40115 0.39926 -0.93552 D8 0.79325 0.00277 0.00000 0.39745 0.39241 1.18566 D9 -1.40576 0.00109 0.00000 0.40029 0.40445 -1.00131 D10 2.78160 0.00210 0.00000 0.39779 0.39572 -3.10586 D11 0.62042 0.00096 0.00000 0.39062 0.39043 1.01085 D12 0.92788 -0.00019 0.00000 -0.04650 -0.04929 0.87859 D13 -1.86121 -0.00266 0.00000 -0.09658 -0.10138 -1.96259 D14 -1.88532 -0.00377 0.00000 -0.10948 -0.10880 -1.99412 D15 1.60878 -0.00625 0.00000 -0.15956 -0.16089 1.44789 D16 -1.82259 0.00054 0.00000 -0.01594 -0.00540 -1.82799 D17 2.40483 0.00304 0.00000 0.05339 0.05694 2.46178 D18 -0.43753 0.00236 0.00000 0.02205 0.02192 -0.41561 D19 0.98654 0.00422 0.00000 0.04572 0.05304 1.03958 D20 -1.06923 0.00673 0.00000 0.11505 0.11538 -0.95384 D21 2.37159 0.00605 0.00000 0.08371 0.08036 2.45196 D22 -0.21105 0.00288 0.00000 0.04433 0.04239 -0.16866 D23 3.00656 0.00240 0.00000 0.04863 0.04669 3.05326 D24 -2.97128 -0.00210 0.00000 -0.03167 -0.02974 -3.00102 D25 0.24633 -0.00258 0.00000 -0.02737 -0.02543 0.22090 D26 0.52455 0.00196 0.00000 -0.02003 -0.03161 0.49294 D27 2.24515 0.00150 0.00000 0.06131 0.05801 2.30316 D28 -0.93827 0.00030 0.00000 0.05449 0.05440 -0.88388 D29 -2.96037 0.00432 0.00000 0.02914 0.02007 -2.94030 D30 -1.23977 0.00386 0.00000 0.11048 0.10969 -1.13008 D31 1.85999 0.00266 0.00000 0.10366 0.10607 1.96607 D32 2.97831 0.00152 0.00000 0.02978 0.02986 3.00818 D33 -0.23505 0.00214 0.00000 0.05668 0.05677 -0.17828 D34 0.23201 -0.00150 0.00000 -0.03094 -0.03102 0.20099 D35 -2.98135 -0.00088 0.00000 -0.00403 -0.00412 -2.98547 D36 -1.63545 -0.00347 0.00000 0.01226 0.00318 -1.63227 D37 1.34185 -0.00352 0.00000 0.03088 0.01608 1.35793 D38 -3.12053 -0.00178 0.00000 -0.00958 -0.00538 -3.12591 D39 -0.14323 -0.00184 0.00000 0.00905 0.00752 -0.13571 D40 0.34976 -0.00308 0.00000 -0.05076 -0.05038 0.29938 D41 -2.95612 -0.00313 0.00000 -0.03214 -0.03749 -2.99361 D42 -1.27024 0.00040 0.00000 -0.09786 -0.08290 -1.35314 D43 1.75063 -0.00022 0.00000 -0.10185 -0.09277 1.65786 D44 0.34985 0.00033 0.00000 -0.02109 -0.01849 0.33136 D45 -2.91246 -0.00028 0.00000 -0.02509 -0.02836 -2.94082 D46 -2.83580 -0.00099 0.00000 -0.02895 -0.02298 -2.85878 D47 0.18507 -0.00160 0.00000 -0.03295 -0.03285 0.15222 D48 0.20377 -0.00022 0.00000 -0.01082 -0.01056 0.19321 D49 -2.82150 0.00012 0.00000 -0.00790 -0.00213 -2.82363 D50 -3.09496 -0.00012 0.00000 0.00671 0.00159 -3.09337 D51 0.16296 0.00022 0.00000 0.00962 0.01002 0.17297 Item Value Threshold Converged? Maximum Force 0.017267 0.000450 NO RMS Force 0.003040 0.000300 NO Maximum Displacement 0.936225 0.001800 NO RMS Displacement 0.137959 0.001200 NO Predicted change in Energy=-1.064223D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.482763 0.815995 -0.292563 2 8 0 -0.968844 -0.348569 -0.966000 3 8 0 -2.692118 1.002971 0.437873 4 6 0 1.292812 0.928444 0.277288 5 6 0 1.950818 -0.401541 0.174949 6 6 0 0.258123 0.902843 1.357218 7 1 0 0.199385 1.812433 1.958343 8 6 0 0.927749 -1.483808 0.085331 9 1 0 1.045204 -2.236049 -0.686780 10 6 0 -0.314777 -0.259841 1.750655 11 1 0 -1.081374 -0.291417 2.527312 12 6 0 -0.053562 -1.488144 1.008581 13 1 0 -0.732425 -2.324646 1.140597 14 6 0 1.384090 1.864688 -0.668399 15 1 0 2.065848 1.780839 -1.505146 16 1 0 0.852281 2.804065 -0.649832 17 6 0 3.222558 -0.646932 0.485264 18 1 0 3.647585 -1.639870 0.517316 19 1 0 3.941003 0.134075 0.690833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.440084 0.000000 3 O 1.425144 2.601384 0.000000 4 C 2.835700 2.879517 3.988861 0.000000 5 C 3.672934 3.135123 4.857843 1.487381 0.000000 6 C 2.400000 2.910124 3.091786 1.495823 2.442211 7 H 2.981457 3.819224 3.365686 2.191568 3.339116 8 C 3.352979 2.447678 4.405882 2.447259 1.491980 9 H 3.982587 2.774335 5.071851 3.317341 2.219940 10 C 2.587732 2.795692 2.994970 2.483380 2.763304 11 H 3.056006 3.495592 2.938655 3.491050 3.839261 12 C 3.007432 2.456693 3.673328 2.861365 2.427589 13 H 3.532787 2.898021 3.925208 3.928038 3.439564 14 C 3.075688 3.243975 4.310669 1.333870 2.483588 15 H 3.872199 3.746253 5.197946 2.121611 2.756580 16 H 3.087473 3.654526 4.121869 2.138124 3.487543 17 C 4.988508 4.445564 6.140669 2.499796 1.331854 18 H 5.745229 5.017879 6.868971 3.492679 2.128308 19 H 5.554216 5.204290 6.694570 2.795524 2.124584 6 7 8 9 10 6 C 0.000000 7 H 1.091859 0.000000 8 C 2.786072 3.860556 0.000000 9 H 3.827541 4.909409 1.084352 0.000000 10 C 1.354563 2.145185 2.411487 3.419947 0.000000 11 H 2.142342 2.527895 3.379591 4.316748 1.091725 12 C 2.436291 3.443812 1.347360 2.154274 1.458642 13 H 3.383015 4.318843 2.139339 2.550905 2.193176 14 C 2.509198 2.882019 3.462482 4.114757 3.640274 15 H 3.497410 3.934519 3.805628 4.224551 4.520176 16 H 2.827705 2.865691 4.351093 5.043940 4.063482 17 C 3.456874 4.166295 2.475168 2.939363 3.776743 18 H 4.319639 5.087735 2.758347 2.928765 4.373319 19 H 3.820822 4.292222 3.473310 3.987601 4.403414 11 12 13 14 15 11 H 0.000000 12 C 2.189771 0.000000 13 H 2.485712 1.085366 0.000000 14 C 4.576010 4.015045 5.030171 0.000000 15 H 5.519055 4.636482 5.628969 1.082576 0.000000 16 H 4.838933 4.689770 5.658675 1.079627 1.803136 17 C 4.777047 3.422639 4.345811 3.319508 3.345711 18 H 5.312388 3.736690 4.476817 4.337195 4.277090 19 H 5.364510 4.323090 5.299861 3.373475 3.324208 16 17 18 19 16 H 0.000000 17 C 4.337745 0.000000 18 H 5.378152 1.080557 0.000000 19 H 4.297258 1.080922 1.806401 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 16 0 -1.724697 0.366564 -0.336961 2 8 0 -0.970217 -0.308442 -1.361153 3 8 0 -2.898819 -0.036157 0.363246 4 6 0 0.958531 0.979494 0.345530 5 6 0 1.926286 -0.009975 -0.199177 6 6 0 0.026745 0.306532 1.302809 7 1 0 -0.227487 0.895245 2.186517 8 6 0 1.208695 -1.214002 -0.710438 9 1 0 1.469996 -1.585458 -1.695101 10 6 0 -0.208613 -1.025518 1.231463 11 1 0 -0.897081 -1.527109 1.914311 12 6 0 0.314234 -1.798453 0.110375 13 1 0 -0.121068 -2.771780 -0.092518 14 6 0 0.755433 2.180302 -0.198547 15 1 0 1.387965 2.577682 -0.982105 16 1 0 0.004142 2.880997 0.133392 17 6 0 3.233982 -0.013439 0.053317 18 1 0 3.898641 -0.807730 -0.254792 19 1 0 3.740583 0.800272 0.552940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8739717 0.8698706 0.7655549 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2119067956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997303 0.072383 0.003424 -0.011654 Ang= 8.42 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) = 0.204634445562E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 1.0006 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 16 -0.008279335 -0.003760885 -0.015736886 2 8 -0.010967104 0.009706523 -0.006417896 3 8 -0.000446630 0.000405901 -0.000321781 4 6 -0.012504495 -0.009059148 -0.007145465 5 6 -0.005428783 -0.001432911 0.010510535 6 6 0.021715015 0.010207840 0.011840211 7 1 -0.006408046 0.001816381 -0.003830589 8 6 0.011822404 -0.004603936 -0.001047722 9 1 0.002460375 -0.002650010 0.001915900 10 6 -0.002037525 -0.004661902 0.007146665 11 1 0.002733537 -0.000690248 0.003575137 12 6 -0.003253695 -0.002316085 0.002075571 13 1 -0.001331070 -0.000377388 -0.000334947 14 6 0.008450153 0.007182117 0.006383750 15 1 -0.000314995 -0.000095941 -0.000186195 16 1 -0.000482806 -0.000394890 -0.000017718 17 6 0.004096001 0.000809320 -0.008427783 18 1 0.000101903 -0.000061148 -0.000138583 19 1 0.000075098 -0.000023591 0.000157795 ------------------------------------------------------------------- Cartesian Forces: Max 0.021715015 RMS 0.006413427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017375144 RMS 0.003080356 Search for a saddle point. Step number 31 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00209 0.00461 0.00881 0.01001 0.01556 Eigenvalues --- 0.01773 0.01899 0.01934 0.02195 0.02454 Eigenvalues --- 0.02552 0.03159 0.03367 0.03650 0.04326 Eigenvalues --- 0.04474 0.04597 0.04973 0.06083 0.07086 Eigenvalues --- 0.08427 0.08529 0.08672 0.10006 0.10120 Eigenvalues --- 0.10375 0.10650 0.10920 0.12052 0.13667 Eigenvalues --- 0.15759 0.24389 0.25226 0.26455 0.26838 Eigenvalues --- 0.26917 0.27671 0.27891 0.28040 0.30436 Eigenvalues --- 0.32678 0.35497 0.39866 0.47797 0.51279 Eigenvalues --- 0.53131 0.66899 0.77047 0.793221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D15 D9 D20 D10 D11 1 0.29340 0.27157 -0.24847 0.24771 0.23098 D29 D21 D14 D2 D19 1 -0.22012 -0.21956 0.21787 -0.20031 -0.19392 RFO step: Lambda0=1.185327957D-02 Lambda=-9.62364782D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11560007 RMS(Int)= 0.05366033 Iteration 2 RMS(Cart)= 0.05943821 RMS(Int)= 0.00772430 Iteration 3 RMS(Cart)= 0.00490099 RMS(Int)= 0.00644073 Iteration 4 RMS(Cart)= 0.00002086 RMS(Int)= 0.00644071 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00644071 Iteration 1 RMS(Cart)= 0.00012856 RMS(Int)= 0.00002428 Iteration 2 RMS(Cart)= 0.00000958 RMS(Int)= 0.00002559 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00002615 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00002629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72136 -0.00351 0.00000 -0.01134 -0.00833 2.71304 R2 2.69313 0.00027 0.00000 -0.00543 -0.00543 2.68771 R3 4.53534 0.01738 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.01404 0.00000 0.00000 0.00000 4.62544 R5 2.81074 0.00165 0.00000 0.00895 0.00676 2.81751 R6 2.82670 -0.00265 0.00000 -0.00705 -0.00905 2.81764 R7 2.52065 0.00084 0.00000 0.00017 0.00017 2.52082 R8 2.81943 -0.00056 0.00000 0.00424 0.00415 2.82358 R9 2.51684 0.00199 0.00000 0.00206 0.00206 2.51889 R10 2.06331 -0.00025 0.00000 -0.00261 -0.00261 2.06070 R11 2.55975 0.00858 0.00000 0.00833 0.00712 2.56687 R12 2.04913 0.00074 0.00000 0.00066 0.00066 2.04979 R13 2.54614 0.00623 0.00000 -0.00694 -0.00644 2.53970 R14 2.06306 0.00064 0.00000 -0.00353 -0.00353 2.05953 R15 2.75643 0.00347 0.00000 0.00184 0.00100 2.75743 R16 2.05104 0.00108 0.00000 0.00328 0.00328 2.05432 R17 2.04577 -0.00005 0.00000 -0.00046 -0.00046 2.04531 R18 2.04020 -0.00011 0.00000 0.00090 0.00090 2.04110 R19 2.04196 0.00009 0.00000 0.00099 0.00099 2.04294 R20 2.04265 0.00006 0.00000 0.00007 0.00007 2.04272 A1 2.27655 -0.00006 0.00000 0.04323 0.04853 2.32509 A2 1.66279 0.00019 0.00000 0.05061 0.02198 1.68476 A3 1.83223 -0.00004 0.00000 -0.08385 -0.06981 1.76242 A4 2.03838 0.00056 0.00000 -0.01288 -0.04904 1.98933 A5 1.91812 0.00180 0.00000 -0.03101 -0.02740 1.89072 A6 2.15145 0.00083 0.00000 0.01135 0.00793 2.15938 A7 2.17877 -0.00186 0.00000 0.00771 0.00549 2.18426 A8 1.92773 0.00147 0.00000 -0.01879 -0.02815 1.89959 A9 2.17869 -0.00158 0.00000 -0.00034 0.00577 2.18447 A10 2.13543 0.00073 0.00000 0.01078 0.01418 2.14961 A11 1.57688 -0.00479 0.00000 -0.12137 -0.12928 1.44760 A12 1.94935 -0.00099 0.00000 0.01010 0.02065 1.97000 A13 1.43216 0.00465 0.00000 0.10463 0.09882 1.53098 A14 2.00472 0.00168 0.00000 0.02257 0.02236 2.02708 A15 2.11407 -0.00050 0.00000 -0.00239 -0.00100 2.11307 A16 2.13223 -0.00098 0.00000 -0.02017 -0.02038 2.11184 A17 1.79332 -0.00352 0.00000 0.09267 0.08541 1.87873 A18 1.67080 -0.00022 0.00000 -0.02563 -0.01504 1.65577 A19 1.29893 0.00477 0.00000 -0.05763 -0.06352 1.23542 A20 2.06203 0.00043 0.00000 0.00495 0.00334 2.06537 A21 2.04946 -0.00115 0.00000 -0.01828 -0.01501 2.03445 A22 2.17071 0.00065 0.00000 0.01312 0.01159 2.18230 A23 2.12756 0.00079 0.00000 -0.00075 0.00177 2.12933 A24 2.09358 -0.00134 0.00000 -0.00428 -0.00974 2.08384 A25 2.05253 0.00053 0.00000 0.00948 0.01136 2.06388 A26 2.06727 -0.00006 0.00000 -0.00485 -0.00431 2.06295 A27 2.14286 0.00027 0.00000 -0.00424 -0.00484 2.13802 A28 2.06589 -0.00024 0.00000 0.00382 0.00205 2.06794 A29 2.13734 0.00032 0.00000 0.00111 0.00103 2.13836 A30 2.17101 -0.00043 0.00000 -0.00074 -0.00083 2.17018 A31 1.97240 0.00016 0.00000 -0.00196 -0.00204 1.97036 A32 2.15532 -0.00002 0.00000 -0.00264 -0.00269 2.15264 A33 2.14819 0.00011 0.00000 0.00103 0.00099 2.14918 A34 1.97890 -0.00008 0.00000 0.00097 0.00092 1.97982 D1 -1.87867 -0.00106 0.00000 -0.34197 -0.33249 -2.21116 D2 0.12518 -0.00096 0.00000 -0.38861 -0.38588 -0.26070 D3 0.95987 0.00035 0.00000 0.32828 0.32949 1.28936 D4 3.00293 -0.00017 0.00000 0.30056 0.30132 -2.97894 D5 -1.15908 0.00046 0.00000 0.31947 0.32449 -0.83458 D6 -2.97858 0.00035 0.00000 0.36687 0.36557 -2.61301 D7 -0.93552 -0.00017 0.00000 0.33915 0.33740 -0.59812 D8 1.18566 0.00046 0.00000 0.35806 0.36057 1.54623 D9 -1.00131 -0.00028 0.00000 0.42959 0.42658 -0.57472 D10 -3.10586 0.00021 0.00000 0.40943 0.40530 -2.70056 D11 1.01085 -0.00021 0.00000 0.38499 0.38165 1.39250 D12 0.87859 0.00049 0.00000 0.08881 0.08701 0.96560 D13 -1.96259 -0.00193 0.00000 0.11679 0.11266 -1.84994 D14 -1.99412 -0.00215 0.00000 0.13337 0.13466 -1.85946 D15 1.44789 -0.00457 0.00000 0.16134 0.16031 1.60819 D16 -1.82799 -0.00069 0.00000 -0.10310 -0.09141 -1.91939 D17 2.46178 0.00251 0.00000 -0.05730 -0.05373 2.40805 D18 -0.41561 0.00187 0.00000 -0.05439 -0.05472 -0.47033 D19 1.03958 0.00252 0.00000 -0.14797 -0.13956 0.90002 D20 -0.95384 0.00572 0.00000 -0.10216 -0.10188 -1.05572 D21 2.45196 0.00509 0.00000 -0.09926 -0.10287 2.34909 D22 -0.16866 0.00215 0.00000 -0.04148 -0.04325 -0.21191 D23 3.05326 0.00139 0.00000 -0.01531 -0.01709 3.03617 D24 -3.00102 -0.00153 0.00000 0.01548 0.01726 -2.98376 D25 0.22090 -0.00229 0.00000 0.04165 0.04342 0.26432 D26 0.49294 0.00347 0.00000 -0.09544 -0.10765 0.38529 D27 2.30316 0.00123 0.00000 -0.06801 -0.07087 2.23229 D28 -0.88388 -0.00009 0.00000 -0.07263 -0.07251 -0.95639 D29 -2.94030 0.00534 0.00000 -0.12467 -0.13417 -3.07446 D30 -1.13008 0.00311 0.00000 -0.09724 -0.09739 -1.22747 D31 1.96607 0.00179 0.00000 -0.10186 -0.09903 1.86704 D32 3.00818 0.00150 0.00000 -0.01797 -0.01796 2.99022 D33 -0.17828 0.00149 0.00000 -0.03672 -0.03671 -0.21499 D34 0.20099 -0.00124 0.00000 0.01822 0.01821 0.21919 D35 -2.98547 -0.00126 0.00000 -0.00054 -0.00055 -2.98602 D36 -1.63227 -0.00393 0.00000 -0.11581 -0.12433 -1.75660 D37 1.35793 -0.00413 0.00000 -0.07982 -0.09380 1.26412 D38 -3.12591 -0.00122 0.00000 -0.03718 -0.03311 3.12416 D39 -0.13571 -0.00142 0.00000 -0.00119 -0.00258 -0.13830 D40 0.29938 -0.00231 0.00000 -0.04079 -0.04083 0.25855 D41 -2.99361 -0.00251 0.00000 -0.00481 -0.01030 -3.00391 D42 -1.35314 0.00155 0.00000 -0.07356 -0.06045 -1.41359 D43 1.65786 0.00119 0.00000 -0.12107 -0.11348 1.54438 D44 0.33136 0.00010 0.00000 0.00862 0.01149 0.34285 D45 -2.94082 -0.00026 0.00000 -0.03889 -0.04154 -2.98236 D46 -2.85878 -0.00132 0.00000 0.00338 0.00943 -2.84936 D47 0.15222 -0.00168 0.00000 -0.04413 -0.04360 0.10861 D48 0.19321 0.00019 0.00000 0.02749 0.02733 0.22055 D49 -2.82363 0.00050 0.00000 0.07345 0.07870 -2.74493 D50 -3.09337 0.00004 0.00000 0.06114 0.05599 -3.03738 D51 0.17297 0.00034 0.00000 0.10710 0.10735 0.28032 Item Value Threshold Converged? Maximum Force 0.008318 0.000450 NO RMS Force 0.002180 0.000300 NO Maximum Displacement 0.990844 0.001800 NO RMS Displacement 0.158032 0.001200 NO Predicted change in Energy= 5.662237D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.324532 0.876783 -0.389009 2 8 0 -1.103319 -0.471014 -0.831361 3 8 0 -2.420897 1.527303 0.241599 4 6 0 1.256104 0.915621 0.276202 5 6 0 1.962638 -0.394189 0.185818 6 6 0 0.276859 0.843742 1.398295 7 1 0 0.214993 1.723870 2.039147 8 6 0 0.947403 -1.481191 0.043402 9 1 0 1.058729 -2.185826 -0.773710 10 6 0 -0.260292 -0.342406 1.785049 11 1 0 -0.964960 -0.414635 2.613306 12 6 0 -0.009716 -1.536843 0.985228 13 1 0 -0.707522 -2.367014 1.060521 14 6 0 1.227503 1.811390 -0.711838 15 1 0 1.870168 1.740944 -1.579858 16 1 0 0.643821 2.720025 -0.693816 17 6 0 3.219792 -0.616281 0.569190 18 1 0 3.660726 -1.602152 0.617851 19 1 0 3.914094 0.177410 0.806824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.435677 0.000000 3 O 1.422273 2.623076 0.000000 4 C 2.665275 2.952343 3.727692 0.000000 5 C 3.570894 3.231200 4.786505 1.490961 0.000000 6 C 2.400000 2.933402 3.013816 1.491033 2.417525 7 H 2.997270 3.846463 3.196519 2.201171 3.312894 8 C 3.302834 2.447679 4.520594 2.427798 1.494175 9 H 3.899680 2.760137 5.189025 3.280281 2.224344 10 C 2.710268 2.751879 3.247501 2.481674 2.738912 11 H 3.288000 3.447906 3.393505 3.487802 3.803150 12 C 3.072923 2.373174 3.969354 2.849490 2.415553 13 H 3.606114 2.707525 4.332666 3.904699 3.433206 14 C 2.736894 3.264412 3.781610 1.333958 2.492146 15 H 3.517244 3.780824 4.666540 2.122072 2.772175 16 H 2.713827 3.640624 3.419076 2.138153 3.494476 17 C 4.878346 4.546640 6.043148 2.507716 1.332942 18 H 5.657887 5.106449 6.849905 3.498302 2.128222 19 H 5.418703 5.317757 6.501831 2.809169 2.126159 6 7 8 9 10 6 C 0.000000 7 H 1.090478 0.000000 8 C 2.773208 3.846016 0.000000 9 H 3.808834 4.889762 1.084701 0.000000 10 C 1.358329 2.135406 2.405970 3.418371 0.000000 11 H 2.145199 2.509014 3.376253 4.324848 1.089855 12 C 2.433092 3.434164 1.343953 2.157920 1.459171 13 H 3.375212 4.306283 2.134945 2.552818 2.196359 14 C 2.508531 2.932704 3.389681 4.001256 3.617571 15 H 3.494710 3.979585 3.724060 4.089966 4.494642 16 H 2.834083 2.940289 4.276198 4.924013 4.042360 17 C 3.388206 4.082388 2.487624 2.989489 3.696526 18 H 4.247594 4.995557 2.776103 3.007907 4.280619 19 H 3.744772 4.194462 3.483537 4.029402 4.318870 11 12 13 14 15 11 H 0.000000 12 C 2.196014 0.000000 13 H 2.507827 1.087100 0.000000 14 C 4.562748 3.952393 4.934029 0.000000 15 H 5.501554 4.567003 5.521902 1.082331 0.000000 16 H 4.832320 4.622469 5.548134 1.080105 1.802110 17 C 4.661675 3.383820 4.327848 3.391731 3.463582 18 H 5.175810 3.689360 4.456743 4.397832 4.383185 19 H 5.236322 4.285648 5.281836 3.491991 3.509775 16 17 18 19 16 H 0.000000 17 C 4.400199 0.000000 18 H 5.431704 1.081080 0.000000 19 H 4.405848 1.080958 1.807415 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 16 0 -1.671780 0.232351 -0.361640 2 8 0 -1.035961 -0.707224 -1.241470 3 8 0 -2.842438 0.173945 0.443970 4 6 0 0.782290 1.032442 0.302503 5 6 0 1.896468 0.196337 -0.229003 6 6 0 0.040669 0.233620 1.319882 7 1 0 -0.254881 0.764460 2.225422 8 6 0 1.331870 -1.085235 -0.749926 9 1 0 1.588245 -1.388112 -1.759437 10 6 0 0.018939 -1.123461 1.265873 11 1 0 -0.504789 -1.722798 2.010379 12 6 0 0.582695 -1.803126 0.104230 13 1 0 0.245843 -2.812066 -0.120172 14 6 0 0.311580 2.117717 -0.313983 15 1 0 0.824497 2.582790 -1.145886 16 1 0 -0.553338 2.676619 0.011856 17 6 0 3.186104 0.358145 0.066619 18 1 0 3.955056 -0.343600 -0.224930 19 1 0 3.571339 1.232682 0.571842 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8535944 0.8983726 0.7852205 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.3311551898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998681 0.018547 -0.010696 -0.046677 Ang= 5.89 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) = 0.273824710999E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 1.0008 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 16 -0.017703094 -0.004668713 -0.011333045 2 8 -0.010839932 0.010000768 -0.009782254 3 8 0.000011460 -0.001092151 -0.000734068 4 6 -0.007194235 -0.012441253 -0.007712559 5 6 -0.003156077 0.000432861 0.009939940 6 6 0.016088400 0.005606916 0.018197428 7 1 -0.005607948 0.003319182 -0.004233956 8 6 0.018697962 -0.006976926 -0.002003764 9 1 0.002276377 -0.002539443 0.002382760 10 6 0.000663932 0.002109033 0.006263771 11 1 0.001823128 -0.000532738 0.001779386 12 6 -0.008634997 -0.004033230 0.001183808 13 1 -0.000589671 -0.000334034 0.000874818 14 6 0.012075201 0.009067494 0.005651321 15 1 -0.000083385 -0.000176789 -0.000318297 16 1 0.000465316 0.001289108 -0.000052562 17 6 0.002025617 0.000912400 -0.010758384 18 1 -0.000066431 0.000126200 0.000128559 19 1 -0.000251623 -0.000068684 0.000527100 ------------------------------------------------------------------- Cartesian Forces: Max 0.018697962 RMS 0.006986684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020940415 RMS 0.003526021 Search for a saddle point. Step number 32 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00168 0.00413 0.00850 0.01006 0.01570 Eigenvalues --- 0.01779 0.01898 0.01935 0.02189 0.02429 Eigenvalues --- 0.02588 0.03099 0.03305 0.03652 0.04332 Eigenvalues --- 0.04482 0.04596 0.04875 0.06012 0.07137 Eigenvalues --- 0.08280 0.08482 0.08637 0.09748 0.10040 Eigenvalues --- 0.10045 0.10602 0.10895 0.11920 0.13534 Eigenvalues --- 0.15615 0.24355 0.25194 0.26436 0.26838 Eigenvalues --- 0.26917 0.27669 0.27889 0.28040 0.30311 Eigenvalues --- 0.32553 0.35025 0.39473 0.47787 0.51262 Eigenvalues --- 0.53036 0.66697 0.77031 0.793001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D9 D10 D11 D1 D29 1 0.35165 0.31795 0.27901 -0.25191 -0.24007 D2 D7 D6 D8 D4 1 -0.23991 0.23569 0.22600 0.22562 0.19862 RFO step: Lambda0=9.569224462D-03 Lambda=-1.27176133D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.958 Iteration 1 RMS(Cart)= 0.11184622 RMS(Int)= 0.04797040 Iteration 2 RMS(Cart)= 0.05600668 RMS(Int)= 0.00697380 Iteration 3 RMS(Cart)= 0.00438598 RMS(Int)= 0.00580580 Iteration 4 RMS(Cart)= 0.00001724 RMS(Int)= 0.00580578 Iteration 5 RMS(Cart)= 0.00000015 RMS(Int)= 0.00580578 Iteration 1 RMS(Cart)= 0.00039246 RMS(Int)= 0.00012063 Iteration 2 RMS(Cart)= 0.00006292 RMS(Int)= 0.00013001 Iteration 3 RMS(Cart)= 0.00001335 RMS(Int)= 0.00013425 Iteration 4 RMS(Cart)= 0.00000289 RMS(Int)= 0.00013526 Iteration 5 RMS(Cart)= 0.00000063 RMS(Int)= 0.00013549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71304 -0.00180 0.00000 -0.00184 0.00061 2.71365 R2 2.68771 -0.00083 0.00000 -0.01194 -0.01194 2.67577 R3 4.53534 0.02094 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.01667 0.00000 0.00000 0.00000 4.62544 R5 2.81751 0.00045 0.00000 -0.01491 -0.01417 2.80334 R6 2.81764 0.00483 0.00000 0.01210 0.01208 2.82973 R7 2.52082 0.00266 0.00000 0.00142 0.00142 2.52224 R8 2.82358 0.00159 0.00000 -0.01000 -0.01076 2.81282 R9 2.51889 -0.00146 0.00000 -0.00137 -0.00137 2.51752 R10 2.06070 0.00051 0.00000 0.00136 0.00136 2.06207 R11 2.56687 0.00359 0.00000 0.01360 0.01250 2.57937 R12 2.04979 0.00009 0.00000 -0.00732 -0.00732 2.04246 R13 2.53970 0.00952 0.00000 0.02292 0.02074 2.56044 R14 2.05953 0.00021 0.00000 -0.00106 -0.00106 2.05846 R15 2.75743 0.00579 0.00000 0.01231 0.00865 2.76608 R16 2.05432 0.00069 0.00000 -0.00051 -0.00051 2.05381 R17 2.04531 0.00022 0.00000 0.00176 0.00176 2.04707 R18 2.04110 0.00083 0.00000 0.00507 0.00507 2.04617 R19 2.04294 -0.00014 0.00000 -0.00026 -0.00026 2.04269 R20 2.04272 -0.00010 0.00000 0.00025 0.00025 2.04296 A1 2.32509 0.00062 0.00000 0.06392 0.06693 2.39202 A2 1.68476 0.00040 0.00000 -0.00524 -0.02177 1.66299 A3 1.76242 0.00144 0.00000 0.03187 0.04264 1.80507 A4 1.98933 0.00059 0.00000 -0.06042 -0.08959 1.89974 A5 1.89072 0.00093 0.00000 0.00445 0.00771 1.89843 A6 2.15938 -0.00235 0.00000 0.00097 -0.00505 2.15433 A7 2.18426 0.00243 0.00000 0.03333 0.02758 2.21183 A8 1.89959 0.00299 0.00000 0.00197 -0.00694 1.89265 A9 2.18447 -0.00110 0.00000 -0.00269 0.00377 2.18824 A10 2.14961 -0.00125 0.00000 0.00153 0.00433 2.15394 A11 1.44760 0.00285 0.00000 0.05742 0.04886 1.49646 A12 1.97000 -0.00041 0.00000 -0.03887 -0.03115 1.93885 A13 1.53098 -0.00211 0.00000 -0.02681 -0.02906 1.50193 A14 2.02708 0.00034 0.00000 0.01510 0.01681 2.04389 A15 2.11307 -0.00030 0.00000 -0.01388 -0.01325 2.09982 A16 2.11184 -0.00010 0.00000 0.00068 -0.00096 2.11088 A17 1.87873 0.00034 0.00000 0.16347 0.14795 2.02668 A18 1.65577 0.00054 0.00000 0.00574 0.01891 1.67467 A19 1.23542 0.00005 0.00000 -0.16578 -0.16581 1.06961 A20 2.06537 0.00020 0.00000 -0.01477 -0.01768 2.04769 A21 2.03445 -0.00104 0.00000 -0.01682 -0.00942 2.02503 A22 2.18230 0.00080 0.00000 0.03219 0.02774 2.21004 A23 2.12933 -0.00026 0.00000 -0.00193 0.00019 2.12952 A24 2.08384 0.00094 0.00000 0.00474 0.00043 2.08428 A25 2.06388 -0.00066 0.00000 -0.00467 -0.00321 2.06067 A26 2.06295 -0.00167 0.00000 -0.01600 -0.01762 2.04533 A27 2.13802 0.00157 0.00000 0.01528 0.01517 2.15319 A28 2.06794 0.00018 0.00000 -0.00991 -0.01136 2.05658 A29 2.13836 -0.00036 0.00000 -0.00199 -0.00206 2.13630 A30 2.17018 0.00069 0.00000 0.00721 0.00714 2.17732 A31 1.97036 -0.00037 0.00000 -0.00723 -0.00731 1.96305 A32 2.15264 0.00007 0.00000 0.00139 0.00138 2.15402 A33 2.14918 -0.00005 0.00000 0.00167 0.00166 2.15084 A34 1.97982 0.00000 0.00000 -0.00261 -0.00262 1.97720 D1 -2.21116 -0.00050 0.00000 -0.38271 -0.37560 -2.58676 D2 -0.26070 0.00234 0.00000 -0.30989 -0.29800 -0.55870 D3 1.28936 -0.00289 0.00000 0.23993 0.23944 1.52881 D4 -2.97894 -0.00139 0.00000 0.27731 0.27446 -2.70448 D5 -0.83458 -0.00260 0.00000 0.25654 0.25458 -0.58000 D6 -2.61301 -0.00152 0.00000 0.31888 0.32060 -2.29241 D7 -0.59812 -0.00002 0.00000 0.35626 0.35561 -0.24251 D8 1.54623 -0.00123 0.00000 0.33549 0.33574 1.88198 D9 -0.57472 -0.00053 0.00000 0.43254 0.43672 -0.13801 D10 -2.70056 -0.00108 0.00000 0.39758 0.39118 -2.30938 D11 1.39250 -0.00173 0.00000 0.34144 0.33304 1.72554 D12 0.96560 -0.00133 0.00000 0.01095 0.00575 0.97135 D13 -1.84994 -0.00322 0.00000 0.00792 0.00150 -1.84844 D14 -1.85946 -0.00504 0.00000 -0.11701 -0.11696 -1.97642 D15 1.60819 -0.00693 0.00000 -0.12003 -0.12121 1.48698 D16 -1.91939 0.00435 0.00000 0.06464 0.07307 -1.84632 D17 2.40805 0.00342 0.00000 0.07950 0.08203 2.49008 D18 -0.47033 0.00369 0.00000 0.07136 0.07101 -0.39931 D19 0.90002 0.00704 0.00000 0.18741 0.19332 1.09334 D20 -1.05572 0.00611 0.00000 0.20228 0.20228 -0.85344 D21 2.34909 0.00638 0.00000 0.19414 0.19126 2.54035 D22 -0.21191 0.00220 0.00000 0.08948 0.08814 -0.12377 D23 3.03617 0.00272 0.00000 0.11480 0.11346 -3.13356 D24 -2.98376 -0.00165 0.00000 -0.05339 -0.05204 -3.03581 D25 0.26432 -0.00113 0.00000 -0.02807 -0.02673 0.23759 D26 0.38529 0.00043 0.00000 -0.17580 -0.18929 0.19600 D27 2.23229 0.00142 0.00000 -0.06949 -0.07209 2.16019 D28 -0.95639 0.00044 0.00000 -0.05548 -0.05434 -1.01072 D29 -3.07446 0.00229 0.00000 -0.17380 -0.18521 3.02351 D30 -1.22747 0.00327 0.00000 -0.06749 -0.06801 -1.29548 D31 1.86704 0.00230 0.00000 -0.05349 -0.05025 1.81679 D32 2.99022 0.00133 0.00000 -0.00751 -0.00774 2.98248 D33 -0.21499 0.00194 0.00000 0.00176 0.00153 -0.21346 D34 0.21919 -0.00155 0.00000 -0.01086 -0.01063 0.20856 D35 -2.98602 -0.00095 0.00000 -0.00159 -0.00136 -2.98738 D36 -1.75660 -0.00035 0.00000 -0.02612 -0.03389 -1.79050 D37 1.26412 -0.00024 0.00000 -0.04471 -0.05725 1.20687 D38 3.12416 -0.00245 0.00000 -0.07907 -0.07537 3.04879 D39 -0.13830 -0.00233 0.00000 -0.09766 -0.09873 -0.23702 D40 0.25855 -0.00223 0.00000 -0.08960 -0.08937 0.16918 D41 -3.00391 -0.00211 0.00000 -0.10819 -0.11273 -3.11663 D42 -1.41359 -0.00081 0.00000 -0.09078 -0.07926 -1.49286 D43 1.54438 -0.00031 0.00000 -0.15974 -0.15397 1.39041 D44 0.34285 -0.00013 0.00000 0.02778 0.03050 0.37336 D45 -2.98236 0.00037 0.00000 -0.04117 -0.04420 -3.02656 D46 -2.84936 -0.00120 0.00000 0.04130 0.04865 -2.80070 D47 0.10861 -0.00070 0.00000 -0.02766 -0.02605 0.08257 D48 0.22055 -0.00004 0.00000 0.04266 0.04296 0.26350 D49 -2.74493 -0.00068 0.00000 0.10605 0.11051 -2.63443 D50 -3.03738 0.00009 0.00000 0.02493 0.02074 -3.01664 D51 0.28032 -0.00055 0.00000 0.08831 0.08829 0.36861 Item Value Threshold Converged? Maximum Force 0.009181 0.000450 NO RMS Force 0.002364 0.000300 NO Maximum Displacement 0.660551 0.001800 NO RMS Displacement 0.130430 0.001200 NO Predicted change in Energy= 1.481833D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.416453 0.691600 -0.358737 2 8 0 -1.347571 -0.737457 -0.481813 3 8 0 -2.381202 1.653305 0.027675 4 6 0 1.238686 0.916346 0.248041 5 6 0 1.950636 -0.382037 0.158655 6 6 0 0.245205 0.845174 1.366172 7 1 0 0.106349 1.746083 1.966003 8 6 0 0.940040 -1.463160 -0.000855 9 1 0 1.036162 -2.108987 -0.862162 10 6 0 -0.223952 -0.362751 1.794979 11 1 0 -0.880377 -0.453389 2.659530 12 6 0 0.008350 -1.555265 0.978583 13 1 0 -0.719507 -2.360222 1.037468 14 6 0 1.324614 1.867855 -0.684000 15 1 0 2.011034 1.801769 -1.519413 16 1 0 0.820520 2.824998 -0.637190 17 6 0 3.205089 -0.602304 0.549329 18 1 0 3.647616 -1.587042 0.603151 19 1 0 3.896352 0.191020 0.797422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.436000 0.000000 3 O 1.415956 2.653999 0.000000 4 C 2.732847 3.155388 3.700710 0.000000 5 C 3.571790 3.378564 4.787963 1.483463 0.000000 6 C 2.400000 2.908041 3.056576 1.497427 2.423354 7 H 2.972419 3.778049 3.154937 2.218568 3.346162 8 C 3.213118 2.447678 4.554537 2.411055 1.488481 9 H 3.756600 2.776318 5.159944 3.228964 2.204696 10 C 2.678098 2.566458 3.441159 2.483630 2.721537 11 H 3.272355 3.188573 3.690161 3.490255 3.778109 12 C 2.977733 2.154086 4.112068 2.855920 2.412722 13 H 3.427644 2.309988 4.459743 3.897899 3.437324 14 C 3.000470 3.737526 3.779628 1.334711 2.482737 15 H 3.785143 4.336416 4.659105 2.122355 2.754735 16 H 3.103703 4.173229 3.473606 2.145099 3.492220 17 C 4.884406 4.669928 6.047027 2.502761 1.332214 18 H 5.635799 5.181779 6.868600 3.492277 2.128228 19 H 5.460145 5.476973 6.491415 2.809112 2.126552 6 7 8 9 10 6 C 0.000000 7 H 1.091199 0.000000 8 C 2.771275 3.855232 0.000000 9 H 3.783934 4.870794 1.080825 0.000000 10 C 1.364942 2.141385 2.406408 3.420179 0.000000 11 H 2.150808 2.508443 3.378047 4.337792 1.089292 12 C 2.443038 3.447246 1.354928 2.179759 1.463747 13 H 3.363522 4.290216 2.153354 2.598863 2.193009 14 C 2.532628 2.919163 3.422023 3.991267 3.676819 15 H 3.515654 3.972285 3.756701 4.083671 4.545933 16 H 2.874743 2.907011 4.336762 4.943816 4.143443 17 C 3.394604 4.138125 2.484798 2.994435 3.656139 18 H 4.251386 5.050511 2.776894 3.039615 4.231829 19 H 3.752635 4.260039 3.480422 4.028018 4.275358 11 12 13 14 15 11 H 0.000000 12 C 2.197623 0.000000 13 H 2.508580 1.086829 0.000000 14 C 4.629184 4.026722 5.001852 0.000000 15 H 5.559636 4.639010 5.596040 1.083261 0.000000 16 H 4.950680 4.738887 5.662391 1.082786 1.800732 17 C 4.600669 3.363263 4.327934 3.340504 3.388957 18 H 5.100645 3.658718 4.456254 4.357684 4.320616 19 H 5.167190 4.266016 5.279452 3.408844 3.393621 16 17 18 19 16 H 0.000000 17 C 4.340552 0.000000 18 H 5.384887 1.080943 0.000000 19 H 4.296125 1.081090 1.805855 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 16 0 -1.674251 0.136310 -0.382119 2 8 0 -1.179271 -1.099887 -0.919621 3 8 0 -2.837758 0.581869 0.290680 4 6 0 0.831255 1.057231 0.203367 5 6 0 1.896022 0.143483 -0.278296 6 6 0 0.048014 0.362518 1.273971 7 1 0 -0.292586 0.969713 2.114221 8 6 0 1.260453 -1.126457 -0.724255 9 1 0 1.450646 -1.446856 -1.738826 10 6 0 0.031730 -1.000681 1.340985 11 1 0 -0.457420 -1.532962 2.155826 12 6 0 0.525679 -1.782293 0.206237 13 1 0 0.096554 -2.767460 0.043457 14 6 0 0.506670 2.196787 -0.411050 15 1 0 1.076284 2.589473 -1.244591 16 1 0 -0.260939 2.882400 -0.074692 17 6 0 3.193555 0.255434 0.002185 18 1 0 3.923525 -0.502624 -0.244654 19 1 0 3.627907 1.135372 0.455841 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8093222 0.9075495 0.7582621 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3640129782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998459 0.051769 -0.004395 0.019487 Ang= 6.36 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) = 0.321534186689E-01 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 1.0009 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 16 -0.011624194 -0.004227151 -0.014378067 2 8 -0.021259308 0.015415262 -0.017778916 3 8 -0.001758779 -0.001594612 0.001535661 4 6 -0.009849916 -0.000392418 -0.003167996 5 6 -0.004057450 -0.003337813 0.008953629 6 6 0.016285650 -0.001207603 0.015637239 7 1 -0.002914776 0.001543919 -0.004696644 8 6 0.015067029 -0.011313656 0.007167685 9 1 0.000652292 -0.005479896 0.002958282 10 6 0.004753457 0.009181479 0.008712081 11 1 0.001490225 -0.000156056 0.000950519 12 6 0.003184823 -0.001476187 -0.006097269 13 1 0.001554726 -0.002880176 0.001972914 14 6 0.008325897 0.007440896 0.008259522 15 1 -0.000829648 -0.000376519 -0.000005309 16 1 -0.002229460 -0.002570671 -0.000452997 17 6 0.003799743 0.001391810 -0.009723047 18 1 -0.000263788 0.000010594 -0.000087065 19 1 -0.000326523 0.000028794 0.000239778 ------------------------------------------------------------------- Cartesian Forces: Max 0.021259308 RMS 0.007427824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024809459 RMS 0.004370608 Search for a saddle point. Step number 33 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00081 0.00396 0.00837 0.00994 0.01609 Eigenvalues --- 0.01777 0.01898 0.01940 0.02195 0.02369 Eigenvalues --- 0.02668 0.02974 0.03227 0.03559 0.04334 Eigenvalues --- 0.04524 0.04601 0.05128 0.05819 0.07179 Eigenvalues --- 0.08250 0.08475 0.08643 0.09580 0.09859 Eigenvalues --- 0.10027 0.10607 0.10891 0.11842 0.13826 Eigenvalues --- 0.15714 0.24404 0.25216 0.26411 0.26838 Eigenvalues --- 0.26918 0.27659 0.27895 0.28037 0.30629 Eigenvalues --- 0.32654 0.35008 0.38877 0.47783 0.51236 Eigenvalues --- 0.52736 0.66097 0.77046 0.792611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D6 D8 D7 D3 D5 1 0.30321 0.29481 0.27235 0.25921 0.25081 D1 D2 D4 D10 D9 1 -0.24779 -0.24061 0.22835 0.21617 0.21525 RFO step: Lambda0=3.663101784D-03 Lambda=-1.82950745D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07297422 RMS(Int)= 0.06364123 Iteration 2 RMS(Cart)= 0.06868435 RMS(Int)= 0.01061683 Iteration 3 RMS(Cart)= 0.00759000 RMS(Int)= 0.00870445 Iteration 4 RMS(Cart)= 0.00006694 RMS(Int)= 0.00870431 Iteration 5 RMS(Cart)= 0.00000065 RMS(Int)= 0.00870431 Iteration 1 RMS(Cart)= 0.00016647 RMS(Int)= 0.00003559 Iteration 2 RMS(Cart)= 0.00001515 RMS(Int)= 0.00003775 Iteration 3 RMS(Cart)= 0.00000328 RMS(Int)= 0.00003869 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00003891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71365 -0.00509 0.00000 -0.00412 0.00108 2.71472 R2 2.67577 0.00053 0.00000 0.01050 0.01050 2.68627 R3 4.53534 0.02243 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.02481 0.00000 0.00000 0.00000 4.62544 R5 2.80334 0.00553 0.00000 0.01043 0.00701 2.81035 R6 2.82973 -0.00581 0.00000 -0.01121 -0.01059 2.81913 R7 2.52224 -0.00191 0.00000 -0.00007 -0.00007 2.52217 R8 2.81282 0.00331 0.00000 0.01209 0.00955 2.82237 R9 2.51752 -0.00002 0.00000 0.00089 0.00089 2.51841 R10 2.06207 -0.00094 0.00000 -0.00137 -0.00137 2.06069 R11 2.57937 -0.00294 0.00000 0.00677 0.00401 2.58337 R12 2.04246 0.00097 0.00000 0.00413 0.00413 2.04659 R13 2.56044 -0.00247 0.00000 -0.00253 -0.00141 2.55903 R14 2.05846 -0.00013 0.00000 0.00101 0.00101 2.05947 R15 2.76608 0.00858 0.00000 0.00293 0.00109 2.76717 R16 2.05381 0.00120 0.00000 0.00086 0.00086 2.05467 R17 2.04707 -0.00050 0.00000 -0.00081 -0.00081 2.04625 R18 2.04617 -0.00125 0.00000 -0.00349 -0.00349 2.04268 R19 2.04269 -0.00012 0.00000 -0.00028 -0.00028 2.04241 R20 2.04296 -0.00013 0.00000 -0.00024 -0.00024 2.04273 A1 2.39202 -0.00292 0.00000 -0.07626 -0.07453 2.31749 A2 1.66299 0.00158 0.00000 0.05510 0.02291 1.68590 A3 1.80507 0.00105 0.00000 -0.01512 0.00861 1.81368 A4 1.89974 -0.00019 0.00000 0.16128 0.11595 2.01569 A5 1.89843 -0.00005 0.00000 0.00126 0.01045 1.90888 A6 2.15433 0.00385 0.00000 0.01237 0.00698 2.16131 A7 2.21183 -0.00348 0.00000 -0.01185 -0.01641 2.19542 A8 1.89265 0.00253 0.00000 0.02162 0.00850 1.90115 A9 2.18824 -0.00285 0.00000 -0.01363 -0.00556 2.18268 A10 2.15394 0.00091 0.00000 -0.00092 0.00444 2.15838 A11 1.49646 -0.00445 0.00000 0.05144 0.03978 1.53624 A12 1.93885 -0.00137 0.00000 -0.02565 -0.01144 1.92742 A13 1.50193 0.00644 0.00000 -0.01808 -0.02509 1.47684 A14 2.04389 -0.00035 0.00000 -0.00074 -0.00257 2.04132 A15 2.09982 0.00064 0.00000 -0.01110 -0.01042 2.08940 A16 2.11088 -0.00047 0.00000 0.00942 0.01180 2.12268 A17 2.02668 -0.00633 0.00000 -0.10648 -0.11850 1.90818 A18 1.67467 -0.00163 0.00000 -0.01300 0.00063 1.67531 A19 1.06961 0.00895 0.00000 0.13117 0.12455 1.19416 A20 2.04769 0.00291 0.00000 0.01103 0.00901 2.05670 A21 2.02503 -0.00441 0.00000 -0.01063 -0.00497 2.02006 A22 2.21004 0.00144 0.00000 -0.00106 -0.00478 2.20526 A23 2.12952 -0.00014 0.00000 -0.00452 -0.00027 2.12926 A24 2.08428 0.00047 0.00000 0.01165 0.00309 2.08736 A25 2.06067 -0.00039 0.00000 -0.00433 -0.00108 2.05959 A26 2.04533 0.00105 0.00000 0.01461 0.01756 2.06289 A27 2.15319 -0.00084 0.00000 -0.00346 -0.00517 2.14802 A28 2.05658 -0.00002 0.00000 -0.00098 -0.00456 2.05202 A29 2.13630 0.00080 0.00000 0.00133 0.00124 2.13754 A30 2.17732 -0.00143 0.00000 -0.00366 -0.00375 2.17357 A31 1.96305 0.00093 0.00000 0.00496 0.00487 1.96792 A32 2.15402 -0.00020 0.00000 0.00037 0.00036 2.15439 A33 2.15084 -0.00010 0.00000 -0.00068 -0.00068 2.15016 A34 1.97720 0.00031 0.00000 0.00049 0.00048 1.97769 D1 -2.58676 0.00145 0.00000 0.37610 0.39447 -2.19229 D2 -0.55870 0.00323 0.00000 0.37225 0.38931 -0.16939 D3 1.52881 0.00165 0.00000 -0.35719 -0.34847 1.18033 D4 -2.70448 -0.00065 0.00000 -0.34061 -0.33692 -3.04140 D5 -0.58000 0.00128 0.00000 -0.34187 -0.33570 -0.91570 D6 -2.29241 -0.00038 0.00000 -0.42201 -0.41684 -2.70925 D7 -0.24251 -0.00267 0.00000 -0.40543 -0.40529 -0.64779 D8 1.88198 -0.00075 0.00000 -0.40669 -0.40407 1.47791 D9 -0.13801 -0.00541 0.00000 -0.48679 -0.48287 -0.62088 D10 -2.30938 -0.00490 0.00000 -0.44222 -0.44611 -2.75550 D11 1.72554 -0.00487 0.00000 -0.40876 -0.41143 1.31410 D12 0.97135 0.00033 0.00000 0.00658 0.00406 0.97541 D13 -1.84844 -0.00189 0.00000 -0.01703 -0.02193 -1.87037 D14 -1.97642 -0.00082 0.00000 -0.00094 0.00061 -1.97581 D15 1.48698 -0.00305 0.00000 -0.02455 -0.02538 1.46160 D16 -1.84632 -0.00150 0.00000 -0.04578 -0.03102 -1.87734 D17 2.49008 0.00241 0.00000 -0.04351 -0.03869 2.45139 D18 -0.39931 0.00327 0.00000 -0.03448 -0.03540 -0.43471 D19 1.09334 0.00076 0.00000 -0.03446 -0.02409 1.06925 D20 -0.85344 0.00467 0.00000 -0.03219 -0.03176 -0.88521 D21 2.54035 0.00553 0.00000 -0.02316 -0.02847 2.51188 D22 -0.12377 0.00160 0.00000 0.01605 0.01433 -0.10944 D23 -3.13356 -0.00147 0.00000 -0.01081 -0.01254 3.13709 D24 -3.03581 -0.00038 0.00000 0.00493 0.00666 -3.02915 D25 0.23759 -0.00345 0.00000 -0.02192 -0.02020 0.21738 D26 0.19600 0.00711 0.00000 0.16246 0.14725 0.34325 D27 2.16019 0.00225 0.00000 0.07189 0.06936 2.22955 D28 -1.01072 0.00031 0.00000 0.04922 0.04991 -0.96082 D29 3.02351 0.00843 0.00000 0.18251 0.17053 -3.08914 D30 -1.29548 0.00356 0.00000 0.09195 0.09264 -1.20284 D31 1.81679 0.00163 0.00000 0.06928 0.07319 1.88998 D32 2.98248 0.00134 0.00000 0.01692 0.01676 2.99924 D33 -0.21346 0.00161 0.00000 0.02112 0.02096 -0.19250 D34 0.20856 -0.00132 0.00000 -0.01337 -0.01321 0.19536 D35 -2.98738 -0.00106 0.00000 -0.00916 -0.00900 -2.99638 D36 -1.79050 -0.00281 0.00000 0.06477 0.05248 -1.73801 D37 1.20687 -0.00331 0.00000 0.08751 0.06753 1.27440 D38 3.04879 -0.00138 0.00000 0.01394 0.01946 3.06825 D39 -0.23702 -0.00188 0.00000 0.03668 0.03451 -0.20252 D40 0.16918 -0.00052 0.00000 0.02495 0.02520 0.19438 D41 -3.11663 -0.00102 0.00000 0.04769 0.04025 -3.07639 D42 -1.49286 0.00306 0.00000 0.02401 0.04134 -1.45151 D43 1.39041 0.00394 0.00000 0.06999 0.07935 1.46976 D44 0.37336 0.00046 0.00000 -0.05321 -0.04813 0.32523 D45 -3.02656 0.00134 0.00000 -0.00724 -0.01012 -3.03668 D46 -2.80070 -0.00167 0.00000 -0.07809 -0.06922 -2.86993 D47 0.08257 -0.00078 0.00000 -0.03212 -0.03122 0.05135 D48 0.26350 -0.00002 0.00000 0.00954 0.00956 0.27307 D49 -2.63443 -0.00072 0.00000 -0.03328 -0.02600 -2.66043 D50 -3.01664 -0.00048 0.00000 0.03130 0.02407 -2.99258 D51 0.36861 -0.00118 0.00000 -0.01152 -0.01150 0.35711 Item Value Threshold Converged? Maximum Force 0.008275 0.000450 NO RMS Force 0.002887 0.000300 NO Maximum Displacement 0.616330 0.001800 NO RMS Displacement 0.131151 0.001200 NO Predicted change in Energy=-1.091767D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.465435 0.786860 -0.312157 2 8 0 -1.152823 -0.527663 -0.800048 3 8 0 -2.603961 1.327157 0.345512 4 6 0 1.257836 0.907426 0.242264 5 6 0 1.957393 -0.403276 0.176227 6 6 0 0.261260 0.881045 1.352071 7 1 0 0.163935 1.787259 1.950763 8 6 0 0.941370 -1.487728 0.026851 9 1 0 1.070328 -2.193343 -0.784558 10 6 0 -0.255305 -0.313443 1.770663 11 1 0 -0.933455 -0.383111 2.620943 12 6 0 -0.028299 -1.519352 0.971601 13 1 0 -0.770746 -2.311265 1.033536 14 6 0 1.353122 1.848888 -0.698969 15 1 0 2.030734 1.764321 -1.539335 16 1 0 0.846864 2.803326 -0.664529 17 6 0 3.217472 -0.618294 0.553076 18 1 0 3.661180 -1.601909 0.614292 19 1 0 3.910121 0.178637 0.784638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.436570 0.000000 3 O 1.421510 2.618868 0.000000 4 C 2.781748 2.992854 3.885912 0.000000 5 C 3.656595 3.262212 4.881496 1.487172 0.000000 6 C 2.400000 2.935252 3.069474 1.491822 2.430835 7 H 2.962507 3.828796 3.232611 2.211265 3.341245 8 C 3.328872 2.447679 4.538116 2.425555 1.493536 9 H 3.941429 2.777972 5.212617 3.271741 2.216829 10 C 2.648248 2.731297 3.199814 2.473079 2.728796 11 H 3.202328 3.431064 3.300484 3.482148 3.786033 12 C 3.005329 2.320935 3.889555 2.841712 2.412719 13 H 3.448457 2.586358 4.131848 3.886030 3.437752 14 C 3.036740 3.455137 4.125730 1.334672 2.490654 15 H 3.832048 3.991837 5.022366 2.122671 2.765322 16 H 3.088208 3.887493 3.886831 2.141403 3.496061 17 C 4.965149 4.575876 6.141413 2.502919 1.332685 18 H 5.731205 5.131178 6.921248 3.494457 2.128735 19 H 5.519918 5.351962 6.629118 2.803555 2.126484 6 7 8 9 10 6 C 0.000000 7 H 1.090472 0.000000 8 C 2.798186 3.877033 0.000000 9 H 3.830357 4.914135 1.083008 0.000000 10 C 1.367062 2.149686 2.419061 3.438093 0.000000 11 H 2.153014 2.522680 3.385921 4.346208 1.089825 12 C 2.447551 3.453895 1.354182 2.178380 1.464325 13 H 3.370065 4.302654 2.150109 2.590159 2.190965 14 C 2.517072 2.905003 3.439384 4.053015 3.655379 15 H 3.503062 3.958061 3.770341 4.141880 4.527599 16 H 2.846888 2.887652 4.347422 5.003103 4.105993 17 C 3.409634 4.130897 2.492683 2.979978 3.692646 18 H 4.274206 5.050083 2.784868 3.003180 4.282078 19 H 3.758929 4.240452 3.487764 4.019090 4.308731 11 12 13 14 15 11 H 0.000000 12 C 2.197881 0.000000 13 H 2.502821 1.087286 0.000000 14 C 4.607827 4.005517 4.981893 0.000000 15 H 5.541280 4.618107 5.574795 1.082831 0.000000 16 H 4.910931 4.704080 5.626644 1.080941 1.801767 17 C 4.643445 3.394421 4.359229 3.336227 3.385762 18 H 5.159728 3.707660 4.507873 4.354284 4.316013 19 H 5.210356 4.292933 5.307737 3.395449 3.383391 16 17 18 19 16 H 0.000000 17 C 4.337030 0.000000 18 H 5.381622 1.080797 0.000000 19 H 4.286330 1.080964 1.805916 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 16 0 -1.715902 0.261930 -0.360411 2 8 0 -1.080342 -0.693642 -1.224517 3 8 0 -2.904440 0.218859 0.418186 4 6 0 0.894221 1.017060 0.235542 5 6 0 1.932193 0.055064 -0.221471 6 6 0 0.040073 0.367930 1.272168 7 1 0 -0.264039 0.984119 2.118901 8 6 0 1.260792 -1.187138 -0.708098 9 1 0 1.520447 -1.548831 -1.695349 10 6 0 -0.077077 -0.993857 1.298044 11 1 0 -0.635808 -1.510683 2.078063 12 6 0 0.420492 -1.784123 0.170147 13 1 0 -0.056452 -2.742046 -0.022462 14 6 0 0.639423 2.178735 -0.370213 15 1 0 1.242623 2.552476 -1.188132 16 1 0 -0.114511 2.884229 -0.050374 17 6 0 3.227216 0.123037 0.085681 18 1 0 3.937524 -0.655881 -0.152797 19 1 0 3.678905 0.983754 0.558573 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8590996 0.8714873 0.7600075 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 345.7690364935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999466 -0.028978 0.008942 0.012161 Ang= -3.74 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) = 0.225004202540E-01 A.U. after 16 cycles NFock= 15 Conv=0.68D-08 -V/T= 1.0007 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 16 -0.009908561 -0.002317404 -0.013666372 2 8 -0.012622235 0.010793685 -0.009882452 3 8 -0.000573126 -0.000843380 0.000441808 4 6 -0.006149252 -0.001348709 -0.004953201 5 6 -0.005526524 -0.002653397 0.006694346 6 6 0.012607996 -0.005664143 0.015341997 7 1 -0.003974330 0.001385604 -0.004080772 8 6 0.011333579 -0.005875495 0.009225174 9 1 0.000057085 -0.002949965 0.002829654 10 6 0.003674230 0.006584049 0.003554694 11 1 0.001583130 -0.000204581 0.001066002 12 6 0.000249559 -0.000157379 -0.005140009 13 1 0.001565038 -0.001549465 0.001159121 14 6 0.008239835 0.005866313 0.007016834 15 1 -0.000452997 -0.000206700 0.000008412 16 1 -0.001677891 -0.001663627 -0.000483804 17 6 0.002034457 0.000772246 -0.009368403 18 1 -0.000193389 -0.000019592 -0.000072989 19 1 -0.000266604 0.000051941 0.000309960 ------------------------------------------------------------------- Cartesian Forces: Max 0.015341997 RMS 0.005763432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017194282 RMS 0.002985711 Search for a saddle point. Step number 34 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00019 0.00385 0.00828 0.00999 0.01577 Eigenvalues --- 0.01772 0.01899 0.01920 0.02200 0.02426 Eigenvalues --- 0.02653 0.03155 0.03300 0.03647 0.04354 Eigenvalues --- 0.04536 0.04605 0.05804 0.05974 0.07408 Eigenvalues --- 0.08388 0.08504 0.08662 0.09767 0.10014 Eigenvalues --- 0.10143 0.10620 0.10903 0.12005 0.13923 Eigenvalues --- 0.15802 0.24392 0.25222 0.26425 0.26839 Eigenvalues --- 0.26919 0.27671 0.27896 0.28042 0.30560 Eigenvalues --- 0.32764 0.35255 0.39536 0.47822 0.51624 Eigenvalues --- 0.53354 0.66650 0.77082 0.793061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D20 D15 D21 D14 D19 1 0.32891 -0.31705 0.29000 -0.24518 0.19254 D6 D8 D29 D17 D1 1 0.18846 0.18811 0.18276 0.17789 -0.17275 RFO step: Lambda0=1.150006931D-02 Lambda=-8.31285420D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10164661 RMS(Int)= 0.04157600 Iteration 2 RMS(Cart)= 0.04931844 RMS(Int)= 0.00557595 Iteration 3 RMS(Cart)= 0.00334160 RMS(Int)= 0.00462410 Iteration 4 RMS(Cart)= 0.00000533 RMS(Int)= 0.00462410 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00462410 Iteration 1 RMS(Cart)= 0.00014008 RMS(Int)= 0.00004688 Iteration 2 RMS(Cart)= 0.00002209 RMS(Int)= 0.00005042 Iteration 3 RMS(Cart)= 0.00000479 RMS(Int)= 0.00005200 Iteration 4 RMS(Cart)= 0.00000102 RMS(Int)= 0.00005237 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.00005245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71472 -0.00318 0.00000 0.01493 0.01753 2.73226 R2 2.68627 0.00034 0.00000 0.01223 0.01223 2.69850 R3 4.53534 0.01719 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.01652 0.00000 0.00000 0.00000 4.62544 R5 2.81035 0.00133 0.00000 -0.00833 -0.01129 2.79906 R6 2.81913 -0.00143 0.00000 0.01690 0.01501 2.83414 R7 2.52217 -0.00136 0.00000 -0.00114 -0.00114 2.52103 R8 2.82237 -0.00115 0.00000 -0.00885 -0.01056 2.81182 R9 2.51841 -0.00122 0.00000 -0.00007 -0.00007 2.51834 R10 2.06069 -0.00073 0.00000 -0.00091 -0.00091 2.05979 R11 2.58337 -0.00442 0.00000 -0.01276 -0.01411 2.56926 R12 2.04659 -0.00019 0.00000 0.00159 0.00159 2.04818 R13 2.55903 -0.00283 0.00000 -0.01205 -0.01010 2.54893 R14 2.05947 -0.00014 0.00000 0.00317 0.00317 2.06264 R15 2.76717 0.00348 0.00000 -0.00534 -0.00451 2.76267 R16 2.05467 0.00013 0.00000 -0.00193 -0.00193 2.05274 R17 2.04625 -0.00027 0.00000 0.00104 0.00104 2.04729 R18 2.04268 -0.00070 0.00000 -0.00124 -0.00124 2.04144 R19 2.04241 -0.00007 0.00000 0.00023 0.00023 2.04264 R20 2.04273 -0.00007 0.00000 0.00008 0.00008 2.04280 A1 2.31749 -0.00135 0.00000 -0.06859 -0.07036 2.24713 A2 1.68590 -0.00032 0.00000 -0.04463 -0.06389 1.62201 A3 1.81368 0.00042 0.00000 0.02270 0.02707 1.84075 A4 2.01569 -0.00093 0.00000 0.07804 0.05413 2.06982 A5 1.90888 -0.00062 0.00000 -0.01951 -0.01709 1.89180 A6 2.16131 0.00212 0.00000 -0.00143 -0.00770 2.15361 A7 2.19542 -0.00127 0.00000 -0.00383 -0.00944 2.18598 A8 1.90115 0.00194 0.00000 -0.01003 -0.01587 1.88528 A9 2.18268 -0.00134 0.00000 0.00894 0.01295 2.19563 A10 2.15838 -0.00027 0.00000 -0.00709 -0.00512 2.15325 A11 1.53624 -0.00330 0.00000 0.06878 0.06479 1.60103 A12 1.92742 -0.00146 0.00000 0.05606 0.06406 1.99147 A13 1.47684 0.00456 0.00000 -0.09552 -0.10024 1.37660 A14 2.04132 -0.00030 0.00000 -0.04185 -0.04640 1.99492 A15 2.08940 0.00095 0.00000 0.01679 0.01712 2.10652 A16 2.12268 -0.00057 0.00000 0.01944 0.02428 2.14696 A17 1.90818 -0.00314 0.00000 -0.06678 -0.07060 1.83758 A18 1.67531 -0.00127 0.00000 0.01637 0.02357 1.69888 A19 1.19416 0.00478 0.00000 0.02678 0.02359 1.21775 A20 2.05670 0.00140 0.00000 0.00239 0.00013 2.05682 A21 2.02006 -0.00108 0.00000 0.02484 0.02714 2.04719 A22 2.20526 -0.00037 0.00000 -0.02653 -0.02662 2.17864 A23 2.12926 -0.00004 0.00000 0.00519 0.00834 2.13760 A24 2.08736 0.00016 0.00000 -0.01025 -0.01647 2.07089 A25 2.05959 -0.00011 0.00000 0.00572 0.00833 2.06792 A26 2.06289 0.00035 0.00000 0.00484 0.00482 2.06771 A27 2.14802 -0.00072 0.00000 -0.00440 -0.00512 2.14291 A28 2.05202 0.00052 0.00000 0.01067 0.00938 2.06140 A29 2.13754 0.00046 0.00000 -0.00380 -0.00384 2.13371 A30 2.17357 -0.00083 0.00000 0.00278 0.00275 2.17632 A31 1.96792 0.00055 0.00000 -0.00028 -0.00031 1.96761 A32 2.15439 -0.00015 0.00000 0.00075 0.00074 2.15512 A33 2.15016 -0.00008 0.00000 -0.00102 -0.00104 2.14911 A34 1.97769 0.00025 0.00000 -0.00019 -0.00021 1.97748 D1 -2.19229 0.00063 0.00000 0.36781 0.37179 -1.82050 D2 -0.16939 0.00013 0.00000 0.31333 0.31332 0.14394 D3 1.18033 0.00203 0.00000 -0.26506 -0.25764 0.92269 D4 -3.04140 0.00014 0.00000 -0.27348 -0.26515 2.97663 D5 -0.91570 0.00108 0.00000 -0.28216 -0.27286 -1.18856 D6 -2.70925 0.00054 0.00000 -0.35372 -0.35363 -3.06288 D7 -0.64779 -0.00135 0.00000 -0.36214 -0.36114 -1.00894 D8 1.47791 -0.00041 0.00000 -0.37082 -0.36886 1.10905 D9 -0.62088 -0.00256 0.00000 -0.33843 -0.34379 -0.96466 D10 -2.75550 -0.00242 0.00000 -0.32588 -0.33086 -3.08635 D11 1.31410 -0.00176 0.00000 -0.28578 -0.28996 1.02414 D12 0.97541 -0.00162 0.00000 0.02358 0.02279 0.99820 D13 -1.87037 -0.00282 0.00000 0.05402 0.05151 -1.81886 D14 -1.97581 -0.00269 0.00000 0.15684 0.15755 -1.81826 D15 1.46160 -0.00389 0.00000 0.18728 0.18626 1.64786 D16 -1.87734 -0.00066 0.00000 -0.02862 -0.02256 -1.89989 D17 2.45139 0.00281 0.00000 -0.12195 -0.11907 2.33232 D18 -0.43471 0.00259 0.00000 -0.10102 -0.10245 -0.53716 D19 1.06925 0.00090 0.00000 -0.16485 -0.16023 0.90902 D20 -0.88521 0.00436 0.00000 -0.25818 -0.25674 -1.14195 D21 2.51188 0.00415 0.00000 -0.23725 -0.24013 2.27175 D22 -0.10944 0.00104 0.00000 -0.09878 -0.09950 -0.20894 D23 3.13709 -0.00113 0.00000 -0.08238 -0.08311 3.05398 D24 -3.02915 -0.00037 0.00000 0.05815 0.05888 -2.97027 D25 0.21738 -0.00254 0.00000 0.07455 0.07527 0.29265 D26 0.34325 0.00491 0.00000 0.03282 0.02386 0.36711 D27 2.22955 0.00197 0.00000 0.00989 0.00692 2.23647 D28 -0.96082 0.00100 0.00000 0.02367 0.02256 -0.93826 D29 -3.08914 0.00586 0.00000 0.00622 -0.00020 -3.08934 D30 -1.20284 0.00293 0.00000 -0.01671 -0.01715 -1.21998 D31 1.88998 0.00196 0.00000 -0.00293 -0.00150 1.88848 D32 2.99924 0.00086 0.00000 -0.00920 -0.00883 2.99041 D33 -0.19250 0.00116 0.00000 -0.02137 -0.02100 -0.21350 D34 0.19536 -0.00083 0.00000 0.02542 0.02505 0.22041 D35 -2.99638 -0.00053 0.00000 0.01325 0.01288 -2.98350 D36 -1.73801 -0.00217 0.00000 0.12491 0.11863 -1.61939 D37 1.27440 -0.00207 0.00000 0.13140 0.12106 1.39546 D38 3.06825 -0.00085 0.00000 0.10315 0.10577 -3.10917 D39 -0.20252 -0.00075 0.00000 0.10964 0.10819 -0.09432 D40 0.19438 -0.00113 0.00000 0.13425 0.13448 0.32886 D41 -3.07639 -0.00103 0.00000 0.14074 0.13691 -2.93948 D42 -1.45151 0.00125 0.00000 0.05049 0.05886 -1.39265 D43 1.46976 0.00211 0.00000 0.11147 0.11604 1.58580 D44 0.32523 -0.00007 0.00000 -0.02293 -0.02074 0.30449 D45 -3.03668 0.00079 0.00000 0.03805 0.03644 -3.00025 D46 -2.86993 -0.00109 0.00000 -0.00669 -0.00287 -2.87279 D47 0.05135 -0.00023 0.00000 0.05429 0.05431 0.10566 D48 0.27307 -0.00019 0.00000 -0.04196 -0.04162 0.23145 D49 -2.66043 -0.00084 0.00000 -0.09767 -0.09426 -2.75469 D50 -2.99258 -0.00009 0.00000 -0.03571 -0.03919 -3.03177 D51 0.35711 -0.00074 0.00000 -0.09142 -0.09184 0.26527 Item Value Threshold Converged? Maximum Force 0.005391 0.000450 NO RMS Force 0.001866 0.000300 NO Maximum Displacement 0.721587 0.001800 NO RMS Displacement 0.138384 0.001200 NO Predicted change in Energy= 4.936923D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.516855 0.865492 -0.187057 2 8 0 -0.986119 -0.272047 -0.904556 3 8 0 -2.694731 0.945309 0.616294 4 6 0 1.318141 0.926604 0.244161 5 6 0 1.997472 -0.388723 0.195444 6 6 0 0.317089 0.901106 1.360645 7 1 0 0.339843 1.780913 2.003688 8 6 0 0.956986 -1.437941 0.020737 9 1 0 1.087282 -2.150963 -0.785086 10 6 0 -0.300714 -0.257775 1.712519 11 1 0 -1.055028 -0.304097 2.500076 12 6 0 -0.060924 -1.453040 0.905604 13 1 0 -0.796957 -2.251109 0.941766 14 6 0 1.314787 1.789388 -0.773352 15 1 0 1.963209 1.671751 -1.633249 16 1 0 0.763639 2.718351 -0.790021 17 6 0 3.231760 -0.645107 0.627595 18 1 0 3.643381 -1.642011 0.699275 19 1 0 3.939329 0.129437 0.888358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445849 0.000000 3 O 1.427983 2.591196 0.000000 4 C 2.868255 2.840059 4.030134 0.000000 5 C 3.750980 3.182048 4.896277 1.481199 0.000000 6 C 2.400000 2.864572 3.102752 1.499764 2.417653 7 H 3.014082 3.798777 3.439730 2.186972 3.274875 8 C 3.386571 2.447679 4.401091 2.402379 1.487948 9 H 4.029661 2.800641 5.084721 3.253317 2.212549 10 C 2.519746 2.705377 2.894899 2.485865 2.756869 11 H 2.966801 3.405481 2.792540 3.497958 3.825736 12 C 2.947751 2.351044 3.573894 2.828787 2.423653 13 H 3.392005 2.713185 3.731564 3.880484 3.440103 14 C 3.035708 3.092070 4.326641 1.334069 2.479676 15 H 3.853877 3.606644 5.223463 2.120383 2.755148 16 H 2.999551 3.466591 4.133004 2.141813 3.485311 17 C 5.049248 4.503017 6.136192 2.505840 1.332649 18 H 5.805272 5.087370 6.846369 3.494517 2.129223 19 H 5.609656 5.256973 6.689576 2.814443 2.125895 6 7 8 9 10 6 C 0.000000 7 H 1.089992 0.000000 8 C 2.770553 3.830663 0.000000 9 H 3.809526 4.878071 1.083849 0.000000 10 C 1.359596 2.156698 2.415932 3.427641 0.000000 11 H 2.152562 2.557213 3.388351 4.335055 1.091504 12 C 2.427336 3.438729 1.348836 2.159608 1.461940 13 H 3.369424 4.321712 2.141460 2.557812 2.194014 14 C 2.517617 2.943220 3.342791 3.946931 3.602816 15 H 3.502429 3.984287 3.663105 4.012452 4.476895 16 H 2.850816 2.977113 4.239041 4.880060 4.031487 17 C 3.379859 4.017760 2.484242 2.976920 3.715570 18 H 4.238994 4.932673 2.778268 2.999333 4.301006 19 H 3.733518 4.114321 3.479053 4.016816 4.336720 11 12 13 14 15 11 H 0.000000 12 C 2.202420 0.000000 13 H 2.507147 1.086262 0.000000 14 C 4.551268 3.901899 4.871007 0.000000 15 H 5.486175 4.506352 5.444084 1.083380 0.000000 16 H 4.823638 4.577724 5.489088 1.080284 1.801492 17 C 4.690312 3.401737 4.348391 3.400618 3.476847 18 H 5.206529 3.714856 4.488474 4.400622 4.386873 19 H 5.265852 4.301925 5.301156 3.522064 3.555598 16 17 18 19 16 H 0.000000 17 C 4.406144 0.000000 18 H 5.433569 1.080919 0.000000 19 H 4.427690 1.081005 1.805925 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 16 0 -1.755822 0.384741 -0.262467 2 8 0 -0.984577 -0.217250 -1.327018 3 8 0 -2.881137 -0.147480 0.437207 4 6 0 0.986669 0.979756 0.330479 5 6 0 1.974304 -0.000781 -0.176546 6 6 0 0.071919 0.277422 1.289256 7 1 0 -0.102193 0.817096 2.220126 8 6 0 1.227093 -1.125134 -0.802244 9 1 0 1.500144 -1.415753 -1.810070 10 6 0 -0.217141 -1.041833 1.132691 11 1 0 -0.901790 -1.574441 1.795236 12 6 0 0.283807 -1.733207 -0.054036 13 1 0 -0.223991 -2.639737 -0.370755 14 6 0 0.722729 2.137475 -0.277602 15 1 0 1.343547 2.525870 -1.076004 16 1 0 -0.045893 2.831872 0.029073 17 6 0 3.250120 -0.087316 0.198635 18 1 0 3.903372 -0.898057 -0.091790 19 1 0 3.748685 0.676834 0.778358 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9553497 0.8638355 0.7686612 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4672073258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998115 -0.059401 0.004986 0.014618 Ang= -7.04 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) = 0.302513835048E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 1.0009 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 16 -0.009454150 -0.004669046 -0.018248988 2 8 -0.015689977 0.013049489 -0.009215082 3 8 -0.001004880 0.001423968 -0.000569450 4 6 -0.014519426 -0.005776954 -0.007062753 5 6 -0.000645277 -0.002535257 0.011580618 6 6 0.020315577 0.007417017 0.013729222 7 1 -0.008079763 0.002531990 -0.003083616 8 6 0.010398074 -0.010561592 0.000795741 9 1 0.001348913 -0.003308868 0.001992355 10 6 0.005135985 -0.000679051 0.007765097 11 1 0.003247926 -0.001158818 0.003122497 12 6 -0.003297362 -0.004171555 0.000775010 13 1 -0.000152516 -0.001010014 0.000516602 14 6 0.011391897 0.010239588 0.007976256 15 1 -0.000665237 -0.000350483 -0.000183955 16 1 -0.001306352 -0.001464132 -0.000189670 17 6 0.003535228 0.000982855 -0.010064428 18 1 -0.000267941 0.000075084 0.000046450 19 1 -0.000290720 -0.000034223 0.000318095 ------------------------------------------------------------------- Cartesian Forces: Max 0.020315577 RMS 0.007151442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021173553 RMS 0.003908163 Search for a saddle point. Step number 35 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00148 0.00430 0.00898 0.01092 0.01574 Eigenvalues --- 0.01772 0.01906 0.01923 0.02196 0.02453 Eigenvalues --- 0.02652 0.03205 0.03421 0.03682 0.04359 Eigenvalues --- 0.04554 0.04617 0.05910 0.06003 0.07284 Eigenvalues --- 0.08253 0.08484 0.08641 0.09826 0.10061 Eigenvalues --- 0.10169 0.10608 0.10899 0.11798 0.13577 Eigenvalues --- 0.15604 0.24342 0.25180 0.26418 0.26839 Eigenvalues --- 0.26919 0.27653 0.27893 0.28041 0.30254 Eigenvalues --- 0.32586 0.34976 0.39733 0.47818 0.51622 Eigenvalues --- 0.53314 0.66655 0.77068 0.793131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D9 D10 D11 D1 D7 1 0.34377 0.31099 0.27657 -0.26952 0.26626 D8 D6 D2 D4 D29 1 0.24947 0.24355 -0.24210 0.20621 -0.19664 RFO step: Lambda0=9.455127086D-03 Lambda=-1.64710114D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07872428 RMS(Int)= 0.06170079 Iteration 2 RMS(Cart)= 0.06707110 RMS(Int)= 0.00938806 Iteration 3 RMS(Cart)= 0.00870137 RMS(Int)= 0.00616368 Iteration 4 RMS(Cart)= 0.00013275 RMS(Int)= 0.00616273 Iteration 5 RMS(Cart)= 0.00000033 RMS(Int)= 0.00616273 Iteration 1 RMS(Cart)= 0.00019166 RMS(Int)= 0.00003737 Iteration 2 RMS(Cart)= 0.00001780 RMS(Int)= 0.00003980 Iteration 3 RMS(Cart)= 0.00000363 RMS(Int)= 0.00004086 Iteration 4 RMS(Cart)= 0.00000077 RMS(Int)= 0.00004111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73226 -0.00397 0.00000 -0.02156 -0.01829 2.71397 R2 2.69850 0.00059 0.00000 -0.01246 -0.01246 2.68604 R3 4.53534 0.02117 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.01932 0.00000 0.00000 0.00000 4.62544 R5 2.79906 0.00605 0.00000 0.01875 0.01677 2.81583 R6 2.83414 -0.00261 0.00000 -0.00792 -0.01020 2.82394 R7 2.52103 -0.00037 0.00000 0.00002 0.00002 2.52105 R8 2.81182 0.00425 0.00000 0.01567 0.01438 2.82620 R9 2.51834 -0.00059 0.00000 -0.00100 -0.00100 2.51734 R10 2.05979 0.00006 0.00000 0.00131 0.00131 2.06110 R11 2.56926 0.00445 0.00000 0.00528 0.00425 2.57351 R12 2.04818 0.00086 0.00000 -0.00239 -0.00239 2.04579 R13 2.54893 0.00373 0.00000 0.00116 0.00175 2.55068 R14 2.06264 0.00006 0.00000 -0.00219 -0.00219 2.06045 R15 2.76267 0.00518 0.00000 0.00329 0.00282 2.76548 R16 2.05274 0.00086 0.00000 0.00173 0.00173 2.05447 R17 2.04729 -0.00021 0.00000 -0.00093 -0.00093 2.04636 R18 2.04144 -0.00059 0.00000 0.00144 0.00144 2.04288 R19 2.04264 -0.00017 0.00000 -0.00021 -0.00021 2.04244 R20 2.04280 -0.00014 0.00000 -0.00016 -0.00016 2.04264 A1 2.24713 -0.00094 0.00000 0.07476 0.07759 2.32472 A2 1.62201 0.00153 0.00000 0.08149 0.05306 1.67508 A3 1.84075 0.00001 0.00000 -0.03450 -0.02675 1.81400 A4 2.06982 -0.00038 0.00000 -0.02543 -0.05828 2.01154 A5 1.89180 0.00058 0.00000 -0.00686 -0.00189 1.88991 A6 2.15361 0.00173 0.00000 0.00780 0.00415 2.15776 A7 2.18598 -0.00132 0.00000 0.01300 0.00998 2.19596 A8 1.88528 0.00208 0.00000 0.02120 0.01290 1.89818 A9 2.19563 -0.00168 0.00000 -0.01692 -0.01098 2.18464 A10 2.15325 0.00023 0.00000 -0.00596 -0.00293 2.15032 A11 1.60103 -0.00654 0.00000 -0.06638 -0.07185 1.52918 A12 1.99147 -0.00115 0.00000 -0.03214 -0.02146 1.97001 A13 1.37660 0.00735 0.00000 0.09732 0.09095 1.46755 A14 1.99492 0.00205 0.00000 0.03920 0.03663 2.03156 A15 2.10652 -0.00051 0.00000 -0.00820 -0.00746 2.09906 A16 2.14696 -0.00161 0.00000 -0.03333 -0.03060 2.11636 A17 1.83758 -0.00499 0.00000 0.09719 0.08953 1.92712 A18 1.69888 -0.00102 0.00000 -0.03813 -0.02728 1.67160 A19 1.21775 0.00757 0.00000 -0.03490 -0.03961 1.17814 A20 2.05682 0.00167 0.00000 0.01051 0.00785 2.06468 A21 2.04719 -0.00286 0.00000 -0.03386 -0.03037 2.01682 A22 2.17864 0.00112 0.00000 0.02269 0.02181 2.20045 A23 2.13760 -0.00046 0.00000 -0.01301 -0.01006 2.12755 A24 2.07089 0.00166 0.00000 0.02673 0.02095 2.09184 A25 2.06792 -0.00130 0.00000 -0.01496 -0.01287 2.05505 A26 2.06771 -0.00054 0.00000 -0.00889 -0.00834 2.05937 A27 2.14291 0.00029 0.00000 0.00535 0.00516 2.14807 A28 2.06140 0.00021 0.00000 0.00211 0.00085 2.06225 A29 2.13371 0.00049 0.00000 0.00254 0.00254 2.13625 A30 2.17632 -0.00073 0.00000 -0.00281 -0.00281 2.17350 A31 1.96761 0.00042 0.00000 0.00016 0.00015 1.96777 A32 2.15512 -0.00018 0.00000 -0.00073 -0.00073 2.15439 A33 2.14911 0.00000 0.00000 0.00006 0.00006 2.14917 A34 1.97748 0.00020 0.00000 0.00083 0.00083 1.97830 D1 -1.82050 -0.00195 0.00000 -0.43375 -0.42850 -2.24900 D2 0.14394 -0.00095 0.00000 -0.37835 -0.37720 -0.23326 D3 0.92269 0.00223 0.00000 0.31341 0.31821 1.24090 D4 2.97663 0.00082 0.00000 0.31440 0.31918 -2.98738 D5 -1.18856 0.00198 0.00000 0.31583 0.32175 -0.86681 D6 -3.06288 0.00185 0.00000 0.41750 0.41717 -2.64571 D7 -1.00894 0.00044 0.00000 0.41849 0.41814 -0.59079 D8 1.10905 0.00159 0.00000 0.41992 0.42072 1.52977 D9 -0.96466 -0.00119 0.00000 0.43525 0.42789 -0.53678 D10 -3.08635 -0.00100 0.00000 0.40810 0.40114 -2.68521 D11 1.02414 -0.00183 0.00000 0.36677 0.36111 1.38525 D12 0.99820 -0.00001 0.00000 -0.00525 -0.00706 0.99114 D13 -1.81886 -0.00218 0.00000 0.00007 -0.00399 -1.82285 D14 -1.81826 -0.00272 0.00000 -0.04964 -0.04846 -1.86672 D15 1.64786 -0.00488 0.00000 -0.04432 -0.04539 1.60247 D16 -1.89989 -0.00084 0.00000 -0.00082 0.00902 -1.89087 D17 2.33232 0.00334 0.00000 0.05977 0.06274 2.39506 D18 -0.53716 0.00385 0.00000 0.07366 0.07285 -0.46431 D19 0.90902 0.00265 0.00000 0.04328 0.05013 0.95915 D20 -1.14195 0.00683 0.00000 0.10388 0.10384 -1.03810 D21 2.27175 0.00734 0.00000 0.11776 0.11396 2.38571 D22 -0.20894 0.00245 0.00000 0.02328 0.02240 -0.18654 D23 3.05398 0.00034 0.00000 0.02454 0.02365 3.07763 D24 -2.97027 -0.00121 0.00000 -0.02477 -0.02388 -2.99415 D25 0.29265 -0.00332 0.00000 -0.02351 -0.02263 0.27003 D26 0.36711 0.00523 0.00000 -0.05147 -0.06444 0.30268 D27 2.23647 0.00155 0.00000 -0.03126 -0.03480 2.20167 D28 -0.93826 -0.00066 0.00000 -0.05180 -0.05170 -0.98996 D29 -3.08934 0.00688 0.00000 -0.05932 -0.06936 3.12449 D30 -1.21998 0.00321 0.00000 -0.03911 -0.03972 -1.25970 D31 1.88848 0.00100 0.00000 -0.05965 -0.05662 1.83186 D32 2.99041 0.00125 0.00000 -0.00148 -0.00107 2.98935 D33 -0.21350 0.00169 0.00000 0.00192 0.00234 -0.21116 D34 0.22041 -0.00146 0.00000 0.00047 0.00005 0.22046 D35 -2.98350 -0.00102 0.00000 0.00387 0.00346 -2.98004 D36 -1.61939 -0.00509 0.00000 -0.06435 -0.07201 -1.69139 D37 1.39546 -0.00615 0.00000 -0.07689 -0.09020 1.30526 D38 -3.10917 -0.00193 0.00000 -0.04699 -0.04391 3.13011 D39 -0.09432 -0.00300 0.00000 -0.05953 -0.06210 -0.15643 D40 0.32886 -0.00197 0.00000 -0.04381 -0.04422 0.28464 D41 -2.93948 -0.00304 0.00000 -0.05635 -0.06242 -3.00190 D42 -1.39265 0.00256 0.00000 -0.05125 -0.03747 -1.43012 D43 1.58580 0.00225 0.00000 -0.06148 -0.05352 1.53227 D44 0.30449 0.00120 0.00000 0.05592 0.05848 0.36297 D45 -3.00025 0.00090 0.00000 0.04569 0.04242 -2.95782 D46 -2.87279 -0.00118 0.00000 0.03344 0.03966 -2.83313 D47 0.10566 -0.00148 0.00000 0.02321 0.02360 0.12926 D48 0.23145 0.00042 0.00000 -0.00766 -0.00779 0.22367 D49 -2.75469 0.00070 0.00000 0.00172 0.00700 -2.74770 D50 -3.03177 -0.00055 0.00000 -0.01970 -0.02516 -3.05693 D51 0.26527 -0.00027 0.00000 -0.01033 -0.01038 0.25489 Item Value Threshold Converged? Maximum Force 0.007265 0.000450 NO RMS Force 0.002736 0.000300 NO Maximum Displacement 0.907539 0.001800 NO RMS Displacement 0.139233 0.001200 NO Predicted change in Energy=-2.829068D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.439044 0.822534 -0.302897 2 8 0 -1.170480 -0.512906 -0.757936 3 8 0 -2.554101 1.425558 0.340030 4 6 0 1.277342 0.924852 0.249808 5 6 0 1.974416 -0.390163 0.178147 6 6 0 0.285178 0.869322 1.365898 7 1 0 0.228986 1.748444 2.009001 8 6 0 0.952232 -1.467243 -0.000004 9 1 0 1.067063 -2.151338 -0.831161 10 6 0 -0.249732 -0.322672 1.750138 11 1 0 -0.967500 -0.395304 2.567686 12 6 0 -0.006734 -1.522487 0.948249 13 1 0 -0.708285 -2.348455 1.035192 14 6 0 1.296077 1.825619 -0.734083 15 1 0 1.956595 1.738712 -1.587786 16 1 0 0.750321 2.758704 -0.721160 17 6 0 3.215296 -0.624956 0.601983 18 1 0 3.646679 -1.614071 0.662911 19 1 0 3.907284 0.161385 0.868825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.436171 0.000000 3 O 1.421389 2.622514 0.000000 4 C 2.773932 3.012396 3.865074 0.000000 5 C 3.654278 3.283549 4.881651 1.490072 0.000000 6 C 2.400001 2.922356 3.069740 1.494366 2.418798 7 H 2.997416 3.837728 3.261180 2.207286 3.312430 8 C 3.324608 2.447678 4.558321 2.426978 1.495560 9 H 3.924735 2.774242 5.222902 3.267363 2.223450 10 C 2.634560 2.678507 3.217892 2.477753 2.724435 11 H 3.153685 3.333886 3.285619 3.486357 3.790092 12 C 3.019272 2.298832 3.943347 2.850638 2.408354 13 H 3.518474 2.607330 4.258340 3.908207 3.430207 14 C 2.944993 3.398996 4.017168 1.334081 2.490381 15 H 3.744420 3.941705 4.915376 2.121440 2.766034 16 H 2.952459 3.793977 3.717877 2.140920 3.496073 17 C 4.957511 4.593144 6.128554 2.506312 1.332121 18 H 5.721398 5.141633 6.913267 3.497219 2.128241 19 H 5.513009 5.374449 6.605093 2.807608 2.125375 6 7 8 9 10 6 C 0.000000 7 H 1.090685 0.000000 8 C 2.787505 3.860030 0.000000 9 H 3.816124 4.896651 1.082587 0.000000 10 C 1.361844 2.141425 2.412003 3.426525 0.000000 11 H 2.147738 2.517809 3.380452 4.333043 1.090344 12 C 2.445485 3.446701 1.349759 2.171357 1.463431 13 H 3.383847 4.314088 2.146038 2.583407 2.196637 14 C 2.519194 2.944342 3.391171 3.984728 3.629881 15 H 3.503387 3.990189 3.715905 4.061556 4.500991 16 H 2.853407 2.957397 4.291790 4.921477 4.074592 17 C 3.376689 4.065806 2.488633 2.999775 3.662794 18 H 4.238056 4.979868 2.778679 3.029080 4.246386 19 H 3.723964 4.165169 3.484196 4.038006 4.276892 11 12 13 14 15 11 H 0.000000 12 C 2.194582 0.000000 13 H 2.496102 1.087178 0.000000 14 C 4.577987 3.967035 4.956883 0.000000 15 H 5.511108 4.574009 5.539543 1.082887 0.000000 16 H 4.869824 4.657108 5.594227 1.081048 1.801810 17 C 4.627366 3.362579 4.307274 3.387298 3.459240 18 H 5.138502 3.665682 4.432112 4.394131 4.377576 19 H 5.192259 4.261603 5.256467 3.486745 3.511138 16 17 18 19 16 H 0.000000 17 C 4.390440 0.000000 18 H 5.424546 1.080810 0.000000 19 H 4.386403 1.080918 1.806255 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 16 0 -1.713061 0.234536 -0.344550 2 8 0 -1.082782 -0.741892 -1.188306 3 8 0 -2.897586 0.222171 0.441003 4 6 0 0.873420 1.046361 0.243460 5 6 0 1.937257 0.113924 -0.224649 6 6 0 0.053987 0.342315 1.275922 7 1 0 -0.215719 0.922369 2.159319 8 6 0 1.291471 -1.132817 -0.739719 9 1 0 1.538561 -1.462878 -1.740719 10 6 0 -0.044110 -1.015951 1.265355 11 1 0 -0.625848 -1.557431 2.011834 12 6 0 0.488106 -1.775982 0.133661 13 1 0 0.090999 -2.771626 -0.047871 14 6 0 0.520140 2.153188 -0.412208 15 1 0 1.094361 2.543541 -1.243194 16 1 0 -0.286511 2.809425 -0.116687 17 6 0 3.222393 0.181163 0.119521 18 1 0 3.945129 -0.584520 -0.124475 19 1 0 3.654956 1.033102 0.624964 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8779659 0.8759127 0.7639988 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3160391894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997941 0.058264 -0.007010 -0.025889 Ang= 7.36 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) = 0.278994534897E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 1.0008 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 16 -0.011663300 -0.001811699 -0.013615613 2 8 -0.013588244 0.010821819 -0.011498547 3 8 -0.000406846 -0.001096919 0.000407412 4 6 -0.009975994 -0.009002296 -0.007221806 5 6 -0.005604985 -0.000405567 0.007885278 6 6 0.017274569 0.000963156 0.016100264 7 1 -0.005823020 0.002883810 -0.004920829 8 6 0.015849545 -0.005961488 0.004742968 9 1 0.001381515 -0.003347872 0.002780807 10 6 0.001566740 0.002590410 0.006438417 11 1 0.002673487 -0.000532414 0.002484383 12 6 -0.002896982 -0.002579170 -0.001009642 13 1 -0.000127855 -0.000094646 -0.000092440 14 6 0.010142833 0.008171240 0.007679130 15 1 -0.000570638 -0.000309636 -0.000207547 16 1 -0.001124092 -0.001210865 -0.000196900 17 6 0.003218103 0.000925852 -0.010111347 18 1 -0.000138610 -0.000002614 0.000040931 19 1 -0.000186224 -0.000001102 0.000315078 ------------------------------------------------------------------- Cartesian Forces: Max 0.017274569 RMS 0.006579528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018738712 RMS 0.003213331 Search for a saddle point. Step number 36 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00276 0.00354 0.00885 0.01062 0.01550 Eigenvalues --- 0.01759 0.01911 0.01930 0.02193 0.02436 Eigenvalues --- 0.02556 0.03182 0.03394 0.03599 0.04348 Eigenvalues --- 0.04562 0.04628 0.05880 0.06260 0.08008 Eigenvalues --- 0.08409 0.08553 0.08764 0.09768 0.10018 Eigenvalues --- 0.10117 0.10627 0.10903 0.11914 0.14058 Eigenvalues --- 0.15644 0.24408 0.25213 0.26435 0.26839 Eigenvalues --- 0.26923 0.27690 0.27897 0.28050 0.30633 Eigenvalues --- 0.32730 0.34959 0.39481 0.47819 0.51651 Eigenvalues --- 0.53341 0.66780 0.77118 0.793031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D30 D15 D13 D31 D29 1 0.32628 -0.31040 -0.30061 0.28748 0.22727 D27 D14 D6 D12 D2 1 0.20914 -0.19101 0.18332 -0.18121 -0.17250 RFO step: Lambda0=9.867146316D-03 Lambda=-1.13635828D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.837 Iteration 1 RMS(Cart)= 0.11683129 RMS(Int)= 0.02933005 Iteration 2 RMS(Cart)= 0.03495940 RMS(Int)= 0.00437293 Iteration 3 RMS(Cart)= 0.00152011 RMS(Int)= 0.00418381 Iteration 4 RMS(Cart)= 0.00000322 RMS(Int)= 0.00418381 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00418381 Iteration 1 RMS(Cart)= 0.00007089 RMS(Int)= 0.00001060 Iteration 2 RMS(Cart)= 0.00000364 RMS(Int)= 0.00001107 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00001126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71397 -0.00220 0.00000 -0.00435 -0.00267 2.71130 R2 2.68604 0.00004 0.00000 0.00598 0.00598 2.69202 R3 4.53534 0.01874 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.01815 0.00000 0.00000 0.00000 4.62544 R5 2.81583 0.00036 0.00000 0.00782 0.00707 2.82289 R6 2.82394 -0.00078 0.00000 0.00685 0.00736 2.83131 R7 2.52105 -0.00076 0.00000 -0.00504 -0.00504 2.51601 R8 2.82620 -0.00068 0.00000 0.01084 0.01032 2.83652 R9 2.51734 -0.00057 0.00000 -0.00372 -0.00372 2.51363 R10 2.06110 -0.00028 0.00000 -0.00483 -0.00483 2.05627 R11 2.57351 0.00101 0.00000 0.01261 0.01239 2.58590 R12 2.04579 0.00013 0.00000 -0.00483 -0.00483 2.04097 R13 2.55068 0.00325 0.00000 0.02273 0.02174 2.57242 R14 2.06045 0.00014 0.00000 -0.00064 -0.00064 2.05982 R15 2.76548 0.00450 0.00000 0.00622 0.00488 2.77037 R16 2.05447 0.00015 0.00000 -0.00394 -0.00394 2.05053 R17 2.04636 -0.00016 0.00000 -0.00031 -0.00031 2.04605 R18 2.04288 -0.00048 0.00000 -0.00276 -0.00276 2.04013 R19 2.04244 -0.00005 0.00000 -0.00009 -0.00009 2.04235 R20 2.04264 -0.00004 0.00000 -0.00046 -0.00046 2.04218 A1 2.32472 -0.00081 0.00000 -0.05829 -0.05451 2.27022 A2 1.67508 0.00026 0.00000 0.04216 0.02472 1.69980 A3 1.81400 0.00019 0.00000 0.02959 0.03825 1.85225 A4 2.01154 -0.00098 0.00000 0.02052 -0.00314 2.00840 A5 1.88991 0.00101 0.00000 -0.03027 -0.03165 1.85826 A6 2.15776 0.00116 0.00000 0.03965 0.03826 2.19602 A7 2.19596 -0.00143 0.00000 0.01522 0.01367 2.20963 A8 1.89818 0.00183 0.00000 -0.04354 -0.05296 1.84522 A9 2.18464 -0.00139 0.00000 -0.00180 0.00093 2.18558 A10 2.15032 0.00010 0.00000 0.01229 0.01324 2.16357 A11 1.52918 -0.00351 0.00000 -0.00936 -0.01433 1.51485 A12 1.97001 -0.00168 0.00000 -0.04863 -0.04277 1.92724 A13 1.46755 0.00445 0.00000 0.05128 0.04927 1.51682 A14 2.03156 0.00058 0.00000 0.02108 0.02178 2.05334 A15 2.09906 0.00030 0.00000 -0.02804 -0.02904 2.07002 A16 2.11636 -0.00069 0.00000 0.00620 0.00706 2.12341 A17 1.92712 -0.00322 0.00000 -0.04509 -0.04698 1.88013 A18 1.67160 -0.00104 0.00000 -0.14901 -0.14550 1.52610 A19 1.17814 0.00494 0.00000 0.16637 0.16347 1.34160 A20 2.06468 0.00084 0.00000 0.04318 0.04111 2.10579 A21 2.01682 -0.00113 0.00000 -0.05988 -0.06138 1.95544 A22 2.20045 0.00024 0.00000 0.01864 0.02147 2.22193 A23 2.12755 0.00035 0.00000 -0.00460 -0.00317 2.12437 A24 2.09184 -0.00062 0.00000 0.00189 -0.00202 2.08982 A25 2.05505 0.00026 0.00000 -0.00384 -0.00314 2.05191 A26 2.05937 -0.00012 0.00000 -0.00925 -0.01054 2.04884 A27 2.14807 0.00001 0.00000 0.00507 0.00538 2.15346 A28 2.06225 0.00014 0.00000 0.01034 0.01019 2.07244 A29 2.13625 0.00043 0.00000 0.00231 0.00203 2.13828 A30 2.17350 -0.00065 0.00000 -0.00322 -0.00349 2.17001 A31 1.96777 0.00038 0.00000 0.00523 0.00496 1.97272 A32 2.15439 -0.00010 0.00000 -0.00141 -0.00145 2.15294 A33 2.14917 0.00000 0.00000 -0.00018 -0.00022 2.14895 A34 1.97830 0.00012 0.00000 0.00081 0.00077 1.97908 D1 -2.24900 0.00035 0.00000 0.24388 0.24985 -1.99915 D2 -0.23326 0.00047 0.00000 0.30086 0.30004 0.06678 D3 1.24090 0.00045 0.00000 -0.26692 -0.26769 0.97320 D4 -2.98738 -0.00081 0.00000 -0.25651 -0.25675 3.03906 D5 -0.86681 0.00013 0.00000 -0.23428 -0.23510 -1.10192 D6 -2.64571 -0.00025 0.00000 -0.29912 -0.29933 -2.94504 D7 -0.59079 -0.00150 0.00000 -0.28871 -0.28839 -0.87919 D8 1.52977 -0.00057 0.00000 -0.26648 -0.26675 1.26302 D9 -0.53678 -0.00255 0.00000 -0.31848 -0.31017 -0.84694 D10 -2.68521 -0.00180 0.00000 -0.27474 -0.28111 -2.96632 D11 1.38525 -0.00161 0.00000 -0.33049 -0.32515 1.06010 D12 0.99114 -0.00061 0.00000 0.13948 0.13751 1.12865 D13 -1.82285 -0.00240 0.00000 0.24268 0.23925 -1.58360 D14 -1.86672 -0.00296 0.00000 0.05266 0.05288 -1.81385 D15 1.60247 -0.00475 0.00000 0.15585 0.15461 1.75709 D16 -1.89087 -0.00064 0.00000 -0.07822 -0.07164 -1.96252 D17 2.39506 0.00300 0.00000 -0.02209 -0.01903 2.37602 D18 -0.46431 0.00241 0.00000 -0.02051 -0.01963 -0.48394 D19 0.95915 0.00232 0.00000 0.01576 0.01881 0.97796 D20 -1.03810 0.00596 0.00000 0.07189 0.07142 -0.96669 D21 2.38571 0.00537 0.00000 0.07346 0.07082 2.45653 D22 -0.18654 0.00219 0.00000 0.06831 0.06804 -0.11851 D23 3.07763 0.00038 0.00000 0.02144 0.02115 3.09878 D24 -2.99415 -0.00108 0.00000 -0.02772 -0.02743 -3.02158 D25 0.27003 -0.00289 0.00000 -0.07459 -0.07432 0.19571 D26 0.30268 0.00491 0.00000 -0.00033 -0.00497 0.29771 D27 2.20167 0.00184 0.00000 -0.19659 -0.19788 2.00379 D28 -0.98996 0.00083 0.00000 -0.15676 -0.15484 -1.14480 D29 3.12449 0.00630 0.00000 -0.10396 -0.10764 3.01685 D30 -1.25970 0.00323 0.00000 -0.30023 -0.30055 -1.56025 D31 1.83186 0.00222 0.00000 -0.26039 -0.25751 1.57434 D32 2.98935 0.00106 0.00000 -0.05654 -0.05847 2.93088 D33 -0.21116 0.00144 0.00000 -0.07391 -0.07583 -0.28699 D34 0.22046 -0.00120 0.00000 0.07111 0.07303 0.29349 D35 -2.98004 -0.00083 0.00000 0.05374 0.05567 -2.92438 D36 -1.69139 -0.00282 0.00000 0.00815 0.00209 -1.68930 D37 1.30526 -0.00290 0.00000 -0.04618 -0.05532 1.24994 D38 3.13011 -0.00133 0.00000 -0.01630 -0.01364 3.11647 D39 -0.15643 -0.00141 0.00000 -0.07062 -0.07106 -0.22748 D40 0.28464 -0.00216 0.00000 -0.01669 -0.01633 0.26831 D41 -3.00190 -0.00224 0.00000 -0.07102 -0.07374 -3.07564 D42 -1.43012 0.00099 0.00000 0.03177 0.04198 -1.38814 D43 1.53227 0.00122 0.00000 0.07328 0.07984 1.61211 D44 0.36297 -0.00040 0.00000 0.06472 0.06495 0.42791 D45 -2.95782 -0.00017 0.00000 0.10624 0.10280 -2.85502 D46 -2.83313 -0.00148 0.00000 0.10866 0.11189 -2.72125 D47 0.12926 -0.00125 0.00000 0.15017 0.14974 0.27900 D48 0.22367 0.00023 0.00000 0.04641 0.04594 0.26961 D49 -2.74770 0.00002 0.00000 0.00741 0.01027 -2.73742 D50 -3.05693 0.00016 0.00000 -0.00578 -0.00913 -3.06606 D51 0.25489 -0.00004 0.00000 -0.04478 -0.04480 0.21010 Item Value Threshold Converged? Maximum Force 0.005915 0.000450 NO RMS Force 0.001952 0.000300 NO Maximum Displacement 0.568380 0.001800 NO RMS Displacement 0.144158 0.001200 NO Predicted change in Energy= 1.623161D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.456044 0.881442 -0.239787 2 8 0 -1.052631 -0.281282 -0.977253 3 8 0 -2.640991 1.124784 0.512567 4 6 0 1.271928 0.912012 0.160098 5 6 0 1.980654 -0.402912 0.147697 6 6 0 0.349958 0.886519 1.340824 7 1 0 0.305109 1.776181 1.965735 8 6 0 0.918798 -1.435029 -0.097781 9 1 0 0.920188 -2.021564 -1.004670 10 6 0 -0.124941 -0.321079 1.775215 11 1 0 -0.779778 -0.400783 2.642944 12 6 0 0.031585 -1.510005 0.931915 13 1 0 -0.645347 -2.345529 1.077146 14 6 0 1.278350 1.810011 -0.822871 15 1 0 1.902061 1.706320 -1.701801 16 1 0 0.726177 2.737511 -0.803877 17 6 0 3.137740 -0.656543 0.752785 18 1 0 3.532237 -1.653789 0.886670 19 1 0 3.806538 0.119270 1.097284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.434756 0.000000 3 O 1.424553 2.592195 0.000000 4 C 2.757295 2.849753 3.934519 0.000000 5 C 3.689255 3.237456 4.881249 1.493811 0.000000 6 C 2.399999 2.950338 3.112644 1.498263 2.396947 7 H 2.960835 3.838983 3.348958 2.223027 3.295627 8 C 3.320553 2.447679 4.426880 2.387426 1.501021 9 H 3.828703 2.630846 4.988338 3.175890 2.252237 10 C 2.697800 2.904870 3.164697 2.465838 2.662525 11 H 3.226697 3.632431 3.214028 3.478139 3.721054 12 C 3.050400 2.515990 3.776325 2.828484 2.374768 13 H 3.578391 2.940672 4.042823 3.889536 3.396103 14 C 2.946038 3.135412 4.196924 1.331417 2.516398 15 H 3.754302 3.633969 5.087331 2.120062 2.806364 16 H 2.919809 3.508180 3.958755 2.135308 3.513042 17 C 4.945043 4.548962 6.051823 2.508565 1.330154 18 H 5.707823 5.136049 6.780057 3.495746 2.125602 19 H 5.483013 5.298647 6.551609 2.816204 2.123262 6 7 8 9 10 6 C 0.000000 7 H 1.088129 0.000000 8 C 2.789757 3.866081 0.000000 9 H 3.779345 4.860504 1.080033 0.000000 10 C 1.368399 2.149358 2.416276 3.422237 0.000000 11 H 2.151503 2.524830 3.386207 4.338421 1.090008 12 C 2.451916 3.455809 1.361265 2.191271 1.466015 13 H 3.392092 4.322205 2.157779 2.624844 2.203752 14 C 2.529096 2.953754 3.344445 3.852570 3.641541 15 H 3.512643 4.000744 3.661660 3.917549 4.506520 16 H 2.857876 2.961791 4.236244 4.767259 4.090366 17 C 3.240148 3.925964 2.500641 3.141570 3.435548 18 H 4.097111 4.831504 2.801261 3.245801 3.992565 19 H 3.549074 3.969832 3.490425 4.163219 4.013729 11 12 13 14 15 11 H 0.000000 12 C 2.194607 0.000000 13 H 2.500366 1.085094 0.000000 14 C 4.597322 3.956792 4.957740 0.000000 15 H 5.523491 4.558496 5.534375 1.082721 0.000000 16 H 4.898711 4.640779 5.590762 1.079589 1.803420 17 C 4.357185 3.226249 4.155674 3.467550 3.624226 18 H 4.821617 3.503896 4.238749 4.472185 4.544006 19 H 4.867629 4.114870 5.088705 3.596850 3.739069 16 17 18 19 16 H 0.000000 17 C 4.445046 0.000000 18 H 5.478635 1.080765 0.000000 19 H 4.467463 1.080674 1.806471 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 16 0 -1.746291 0.295669 -0.213191 2 8 0 -1.081705 -0.261213 -1.356315 3 8 0 -2.869254 -0.185552 0.519429 4 6 0 0.867700 1.021871 0.279109 5 6 0 1.938998 0.131096 -0.259697 6 6 0 0.117849 0.217088 1.296380 7 1 0 -0.134806 0.701779 2.237265 8 6 0 1.223955 -0.984003 -0.965623 9 1 0 1.315328 -1.106987 -2.034734 10 6 0 0.078985 -1.143554 1.156163 11 1 0 -0.431957 -1.779756 1.878868 12 6 0 0.507323 -1.757217 -0.104449 13 1 0 0.135225 -2.744744 -0.356962 14 6 0 0.503477 2.197629 -0.228439 15 1 0 1.039786 2.672257 -1.040464 16 1 0 -0.300682 2.805100 0.158628 17 6 0 3.171754 0.031014 0.229796 18 1 0 3.862813 -0.749464 -0.055412 19 1 0 3.602364 0.761692 0.899529 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8759447 0.8736744 0.7813798 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6745114822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997107 -0.075350 -0.009468 -0.003268 Ang= -8.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.324386276746E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 1.0009 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 16 -0.012852043 -0.001391164 -0.010010596 2 8 -0.006932118 0.005350627 -0.005071564 3 8 0.000913158 0.000443555 0.000313074 4 6 -0.000613412 -0.003170792 0.001250996 5 6 -0.014394845 0.003247215 0.003512202 6 6 0.012695698 -0.006580649 0.011837856 7 1 -0.004417382 0.002128215 -0.004254809 8 6 0.006764358 -0.005546168 0.013669475 9 1 0.003063421 -0.004664872 0.003654037 10 6 -0.003447327 0.003954116 -0.001459383 11 1 0.003125475 -0.000559839 0.002402121 12 6 0.003115710 -0.000177745 -0.007176706 13 1 -0.001726059 0.001507288 -0.001548980 14 6 0.008560249 0.005856052 0.004977620 15 1 -0.000095735 -0.000038060 0.000075033 16 1 -0.000683234 -0.000301680 -0.000378471 17 6 0.006975590 -0.000078124 -0.011900270 18 1 -0.000075244 -0.000101736 0.000085911 19 1 0.000023739 0.000123761 0.000022455 ------------------------------------------------------------------- Cartesian Forces: Max 0.014394845 RMS 0.005533565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014085948 RMS 0.002683785 Search for a saddle point. Step number 37 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00138 0.00555 0.00941 0.01136 0.01562 Eigenvalues --- 0.01762 0.01914 0.01935 0.02222 0.02449 Eigenvalues --- 0.02576 0.03261 0.03580 0.03741 0.04370 Eigenvalues --- 0.04571 0.04679 0.05928 0.06312 0.08049 Eigenvalues --- 0.08430 0.08574 0.08838 0.09557 0.09938 Eigenvalues --- 0.10206 0.10632 0.10890 0.12132 0.14155 Eigenvalues --- 0.15390 0.24401 0.25186 0.26438 0.26839 Eigenvalues --- 0.26923 0.27707 0.27899 0.28052 0.30688 Eigenvalues --- 0.32686 0.34312 0.39973 0.47831 0.51555 Eigenvalues --- 0.53527 0.67249 0.77098 0.792951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D9 D10 D1 D8 D7 1 0.34620 0.32366 -0.31989 0.28688 0.28042 D11 D6 D2 D5 D4 1 0.28034 0.27352 -0.27230 0.22302 0.21657 RFO step: Lambda0=6.980661841D-03 Lambda=-1.49934144D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09969259 RMS(Int)= 0.06360676 Iteration 2 RMS(Cart)= 0.07090991 RMS(Int)= 0.01004842 Iteration 3 RMS(Cart)= 0.00909028 RMS(Int)= 0.00674494 Iteration 4 RMS(Cart)= 0.00013751 RMS(Int)= 0.00674398 Iteration 5 RMS(Cart)= 0.00000052 RMS(Int)= 0.00674398 Iteration 1 RMS(Cart)= 0.00010387 RMS(Int)= 0.00002030 Iteration 2 RMS(Cart)= 0.00000805 RMS(Int)= 0.00002139 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00002186 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00002197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71130 -0.00058 0.00000 -0.01081 -0.00865 2.70265 R2 2.69202 -0.00052 0.00000 -0.01136 -0.01136 2.68065 R3 4.53534 0.01409 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.01078 0.00000 0.00000 0.00000 4.62544 R5 2.82289 -0.00236 0.00000 -0.00772 -0.01073 2.81216 R6 2.83131 0.00010 0.00000 -0.00865 -0.01062 2.82069 R7 2.51601 0.00031 0.00000 0.00225 0.00225 2.51826 R8 2.83652 -0.00070 0.00000 -0.00957 -0.01023 2.82629 R9 2.51363 0.00067 0.00000 0.00185 0.00185 2.51547 R10 2.05627 -0.00052 0.00000 0.00140 0.00140 2.05767 R11 2.58590 -0.00253 0.00000 -0.00793 -0.00766 2.57824 R12 2.04097 -0.00053 0.00000 0.00066 0.00066 2.04163 R13 2.57242 -0.00589 0.00000 -0.00559 -0.00511 2.56731 R14 2.05982 0.00008 0.00000 -0.00243 -0.00243 2.05739 R15 2.77037 0.00185 0.00000 0.00779 0.00836 2.77872 R16 2.05053 -0.00029 0.00000 0.00144 0.00144 2.05197 R17 2.04605 -0.00011 0.00000 -0.00098 -0.00098 2.04506 R18 2.04013 0.00008 0.00000 0.00183 0.00183 2.04195 R19 2.04235 0.00008 0.00000 0.00008 0.00008 2.04243 R20 2.04218 0.00011 0.00000 0.00018 0.00018 2.04236 A1 2.27022 0.00065 0.00000 0.06350 0.06972 2.33993 A2 1.69980 -0.00177 0.00000 0.05526 0.02320 1.72300 A3 1.85225 -0.00027 0.00000 -0.05266 -0.03863 1.81362 A4 2.00840 0.00009 0.00000 -0.03087 -0.06724 1.94116 A5 1.85826 0.00035 0.00000 0.02153 0.02614 1.88440 A6 2.19602 -0.00009 0.00000 -0.00690 -0.01022 2.18581 A7 2.20963 -0.00023 0.00000 -0.00656 -0.00914 2.20050 A8 1.84522 0.00317 0.00000 0.03864 0.02861 1.87384 A9 2.18558 -0.00126 0.00000 -0.00663 -0.00142 2.18416 A10 2.16357 -0.00140 0.00000 -0.00201 0.00088 2.16444 A11 1.51485 0.00133 0.00000 -0.04536 -0.05289 1.46196 A12 1.92724 -0.00149 0.00000 -0.02759 -0.01726 1.90998 A13 1.51682 -0.00053 0.00000 0.04559 0.03906 1.55588 A14 2.05334 -0.00154 0.00000 0.00100 -0.00080 2.05254 A15 2.07002 0.00107 0.00000 0.01460 0.01481 2.08483 A16 2.12341 0.00075 0.00000 -0.00725 -0.00533 2.11809 A17 1.88013 -0.00106 0.00000 0.08913 0.08189 1.96203 A18 1.52610 0.00027 0.00000 0.04754 0.05788 1.58397 A19 1.34160 -0.00034 0.00000 -0.09815 -0.10567 1.23593 A20 2.10579 -0.00052 0.00000 -0.01422 -0.01884 2.08695 A21 1.95544 0.00195 0.00000 0.01751 0.02128 1.97673 A22 2.22193 -0.00142 0.00000 -0.00355 -0.00330 2.21863 A23 2.12437 0.00016 0.00000 -0.00071 0.00217 2.12654 A24 2.08982 -0.00023 0.00000 0.00129 -0.00452 2.08530 A25 2.05191 0.00044 0.00000 0.00107 0.00296 2.05487 A26 2.04884 0.00061 0.00000 0.00310 0.00314 2.05198 A27 2.15346 -0.00022 0.00000 -0.00091 -0.00078 2.15268 A28 2.07244 -0.00036 0.00000 -0.00394 -0.00503 2.06741 A29 2.13828 -0.00004 0.00000 0.00289 0.00289 2.14117 A30 2.17001 0.00007 0.00000 -0.00299 -0.00299 2.16702 A31 1.97272 0.00001 0.00000 0.00032 0.00032 1.97304 A32 2.15294 -0.00004 0.00000 0.00007 0.00001 2.15296 A33 2.14895 -0.00004 0.00000 0.00020 0.00015 2.14909 A34 1.97908 0.00009 0.00000 0.00094 0.00088 1.97996 D1 -1.99915 0.00132 0.00000 -0.41812 -0.40908 -2.40823 D2 0.06678 -0.00050 0.00000 -0.39897 -0.39552 -0.32874 D3 0.97320 0.00161 0.00000 0.34594 0.35056 1.32376 D4 3.03906 0.00027 0.00000 0.32540 0.32865 -2.91548 D5 -1.10192 0.00060 0.00000 0.33133 0.33555 -0.76637 D6 -2.94504 0.00125 0.00000 0.42356 0.42422 -2.52082 D7 -0.87919 -0.00009 0.00000 0.40302 0.40231 -0.47688 D8 1.26302 0.00025 0.00000 0.40895 0.40921 1.67223 D9 -0.84694 -0.00156 0.00000 0.41513 0.41199 -0.43495 D10 -2.96632 -0.00096 0.00000 0.40096 0.39090 -2.57543 D11 1.06010 0.00055 0.00000 0.39637 0.38961 1.44971 D12 1.12865 -0.00511 0.00000 -0.07822 -0.07919 1.04946 D13 -1.58360 -0.00612 0.00000 -0.14771 -0.15123 -1.73483 D14 -1.81385 -0.00520 0.00000 -0.11912 -0.11732 -1.93117 D15 1.75709 -0.00621 0.00000 -0.18861 -0.18936 1.56772 D16 -1.96252 0.00258 0.00000 0.03415 0.04565 -1.91687 D17 2.37602 0.00377 0.00000 0.08994 0.09318 2.46920 D18 -0.48394 0.00259 0.00000 0.05967 0.05885 -0.42509 D19 0.97796 0.00269 0.00000 0.07545 0.08408 1.06204 D20 -0.96669 0.00389 0.00000 0.13125 0.13161 -0.83508 D21 2.45653 0.00271 0.00000 0.10098 0.09728 2.55382 D22 -0.11851 0.00014 0.00000 0.02744 0.02580 -0.09271 D23 3.09878 -0.00061 0.00000 0.02360 0.02196 3.12075 D24 -3.02158 -0.00004 0.00000 -0.02459 -0.02295 -3.04453 D25 0.19571 -0.00079 0.00000 -0.02842 -0.02679 0.16892 D26 0.29771 0.00402 0.00000 -0.01462 -0.02607 0.27164 D27 2.00379 0.00347 0.00000 0.09532 0.09180 2.09560 D28 -1.14480 0.00426 0.00000 0.05710 0.05687 -1.08793 D29 3.01685 0.00504 0.00000 0.05212 0.04412 3.06097 D30 -1.56025 0.00448 0.00000 0.16206 0.16199 -1.39826 D31 1.57434 0.00527 0.00000 0.12384 0.12705 1.70140 D32 2.93088 0.00101 0.00000 0.04165 0.04126 2.97214 D33 -0.28699 0.00112 0.00000 0.06235 0.06196 -0.22503 D34 0.29349 -0.00121 0.00000 -0.04886 -0.04847 0.24502 D35 -2.92438 -0.00111 0.00000 -0.02816 -0.02777 -2.95215 D36 -1.68930 -0.00045 0.00000 -0.05044 -0.05864 -1.74794 D37 1.24994 0.00176 0.00000 -0.04065 -0.05469 1.19524 D38 3.11647 -0.00156 0.00000 -0.02222 -0.01844 3.09803 D39 -0.22748 0.00065 0.00000 -0.01242 -0.01450 -0.24198 D40 0.26831 -0.00241 0.00000 -0.05534 -0.05503 0.21328 D41 -3.07564 -0.00021 0.00000 -0.04554 -0.05108 -3.12672 D42 -1.38814 -0.00085 0.00000 -0.07280 -0.05869 -1.44683 D43 1.61211 -0.00069 0.00000 -0.08769 -0.07974 1.53237 D44 0.42791 -0.00239 0.00000 -0.01351 -0.00982 0.41809 D45 -2.85502 -0.00224 0.00000 -0.02840 -0.03087 -2.88589 D46 -2.72125 -0.00153 0.00000 -0.05490 -0.04799 -2.76924 D47 0.27900 -0.00137 0.00000 -0.06979 -0.06904 0.20996 D48 0.26961 -0.00070 0.00000 -0.01309 -0.01286 0.25675 D49 -2.73742 -0.00085 0.00000 0.00085 0.00682 -2.73061 D50 -3.06606 0.00139 0.00000 -0.00391 -0.00912 -3.07518 D51 0.21010 0.00124 0.00000 0.01004 0.01056 0.22065 Item Value Threshold Converged? Maximum Force 0.006324 0.000450 NO RMS Force 0.002058 0.000300 NO Maximum Displacement 0.806331 0.001800 NO RMS Displacement 0.157044 0.001200 NO Predicted change in Energy=-4.797759D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.387918 0.798408 -0.358356 2 8 0 -1.235650 -0.563729 -0.766780 3 8 0 -2.460175 1.551476 0.185159 4 6 0 1.234145 0.900504 0.210964 5 6 0 1.950461 -0.402513 0.151139 6 6 0 0.284858 0.851682 1.361813 7 1 0 0.165085 1.756419 1.955733 8 6 0 0.920742 -1.469317 -0.044965 9 1 0 0.965801 -2.099208 -0.921569 10 6 0 -0.165726 -0.355984 1.808983 11 1 0 -0.826890 -0.439424 2.669925 12 6 0 0.034586 -1.554703 0.981255 13 1 0 -0.629722 -2.401144 1.127236 14 6 0 1.290590 1.852379 -0.719946 15 1 0 1.943109 1.789633 -1.581014 16 1 0 0.748106 2.785411 -0.667374 17 6 0 3.174014 -0.626718 0.625017 18 1 0 3.608992 -1.612928 0.704588 19 1 0 3.847184 0.165292 0.921031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.430180 0.000000 3 O 1.418540 2.622927 0.000000 4 C 2.685100 3.033125 3.751323 0.000000 5 C 3.584211 3.319618 4.824203 1.488133 0.000000 6 C 2.400000 2.974263 3.067480 1.492642 2.411009 7 H 2.946966 3.841513 3.173156 2.218039 3.332433 8 C 3.251261 2.447679 4.539685 2.404116 1.495610 9 H 3.775365 2.688502 5.127344 3.217594 2.235851 10 C 2.742942 2.796865 3.397014 2.468211 2.688654 11 H 3.319256 3.463160 3.578458 3.477033 3.749576 12 C 3.058628 2.377216 4.062751 2.839072 2.384788 13 H 3.608182 2.707497 4.456599 3.900569 3.406558 14 C 2.901035 3.495949 3.870141 1.332608 2.505744 15 H 3.684177 4.038044 4.750263 2.122349 2.793906 16 H 2.933645 3.893830 3.541535 2.135553 3.504066 17 C 4.879470 4.624521 6.056573 2.503386 1.331132 18 H 5.649203 5.170715 6.864258 3.492979 2.126532 19 H 5.426229 5.405125 6.499676 2.805835 2.124311 6 7 8 9 10 6 C 0.000000 7 H 1.088869 0.000000 8 C 2.787544 3.870295 0.000000 9 H 3.792791 4.877076 1.080383 0.000000 10 C 1.364347 2.143180 2.420133 3.431486 0.000000 11 H 2.148045 2.513128 3.389030 4.343668 1.088724 12 C 2.449111 3.454007 1.358562 2.187325 1.470437 13 H 3.387087 4.313173 2.155527 2.614281 2.205165 14 C 2.519248 2.904345 3.409700 3.970036 3.659672 15 H 3.505678 3.958667 3.745055 4.063630 4.532432 16 H 2.841040 2.877399 4.303476 4.896071 4.103145 17 C 3.328025 4.062487 2.497215 3.071865 3.553721 18 H 4.190001 4.977786 2.794484 3.141228 4.128933 19 H 3.654529 4.142481 3.488432 4.101890 4.142902 11 12 13 14 15 11 H 0.000000 12 C 2.199453 0.000000 13 H 2.503419 1.085854 0.000000 14 C 4.607310 4.009967 5.019177 0.000000 15 H 5.541847 4.625178 5.613973 1.082200 0.000000 16 H 4.900789 4.697199 5.658568 1.080556 1.803980 17 C 4.497106 3.293033 4.227200 3.391480 3.495776 18 H 4.991664 3.585570 4.332045 4.405977 4.424541 19 H 5.027055 4.183051 5.164476 3.474945 3.538957 16 17 18 19 16 H 0.000000 17 C 4.381544 0.000000 18 H 5.423314 1.080808 0.000000 19 H 4.358020 1.080769 1.807110 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 16 0 -1.689766 0.167073 -0.334275 2 8 0 -1.136501 -0.865081 -1.155233 3 8 0 -2.873740 0.285205 0.438061 4 6 0 0.790439 1.050680 0.192583 5 6 0 1.894144 0.176243 -0.288804 6 6 0 0.074140 0.328727 1.285139 7 1 0 -0.268464 0.914382 2.136765 8 6 0 1.274213 -1.087419 -0.794466 9 1 0 1.416459 -1.375525 -1.825965 10 6 0 0.125521 -1.033741 1.335010 11 1 0 -0.348724 -1.597464 2.136651 12 6 0 0.612846 -1.782718 0.167221 13 1 0 0.302573 -2.816608 0.049402 14 6 0 0.396216 2.182404 -0.390198 15 1 0 0.912300 2.613619 -1.238059 16 1 0 -0.420340 2.794946 -0.035754 17 6 0 3.171549 0.287878 0.068529 18 1 0 3.923486 -0.449120 -0.175541 19 1 0 3.566493 1.149288 0.588196 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8254487 0.8905479 0.7719805 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1027412354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996641 0.080727 0.000056 -0.013774 Ang= 9.39 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) = 0.279220918448E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 1.0008 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 16 -0.014067816 -0.001539569 -0.011650682 2 8 -0.009283877 0.007601357 -0.008679582 3 8 -0.000740347 -0.000492737 0.001138210 4 6 -0.000876370 -0.000265087 -0.000061498 5 6 -0.008908528 0.000345024 0.002971908 6 6 0.012528239 -0.004024844 0.014705198 7 1 -0.003177129 0.002089550 -0.003707139 8 6 0.010263221 -0.007798885 0.013921776 9 1 0.001869807 -0.004197087 0.003321577 10 6 -0.002353967 0.001660894 -0.002065697 11 1 0.002686050 -0.000742820 0.002164225 12 6 0.002748658 0.000937576 -0.004388350 13 1 -0.001240588 0.001266077 -0.001226383 14 6 0.007096185 0.004957215 0.004129005 15 1 0.000067030 0.000071106 0.000139075 16 1 -0.000606054 -0.000174235 -0.000366018 17 6 0.004030555 0.000251567 -0.010337143 18 1 -0.000069324 -0.000041865 0.000069760 19 1 0.000034257 0.000096765 -0.000078243 ------------------------------------------------------------------- Cartesian Forces: Max 0.014705198 RMS 0.005508154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017091636 RMS 0.002811758 Search for a saddle point. Step number 38 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00260 0.00497 0.00926 0.01142 0.01555 Eigenvalues --- 0.01761 0.01913 0.01930 0.02222 0.02420 Eigenvalues --- 0.02560 0.03205 0.03389 0.03600 0.04363 Eigenvalues --- 0.04564 0.04639 0.05876 0.06281 0.08083 Eigenvalues --- 0.08432 0.08575 0.08850 0.09695 0.09929 Eigenvalues --- 0.10140 0.10637 0.10900 0.12144 0.14251 Eigenvalues --- 0.15678 0.24427 0.25227 0.26440 0.26839 Eigenvalues --- 0.26923 0.27705 0.27900 0.28051 0.30831 Eigenvalues --- 0.32819 0.34824 0.39507 0.47824 0.51612 Eigenvalues --- 0.53482 0.66969 0.77113 0.792901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D9 D1 D10 D8 D6 1 0.33724 -0.31535 0.30659 0.29443 0.29198 D7 D11 D2 D5 D3 1 0.28586 0.27109 -0.26486 0.23309 0.23064 RFO step: Lambda0=9.571644807D-03 Lambda=-1.16127049D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10917928 RMS(Int)= 0.06545567 Iteration 2 RMS(Cart)= 0.07774848 RMS(Int)= 0.01194755 Iteration 3 RMS(Cart)= 0.01071977 RMS(Int)= 0.00750580 Iteration 4 RMS(Cart)= 0.00022370 RMS(Int)= 0.00750310 Iteration 5 RMS(Cart)= 0.00000144 RMS(Int)= 0.00750310 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00750310 Iteration 1 RMS(Cart)= 0.00021596 RMS(Int)= 0.00008746 Iteration 2 RMS(Cart)= 0.00004611 RMS(Int)= 0.00009460 Iteration 3 RMS(Cart)= 0.00000999 RMS(Int)= 0.00009784 Iteration 4 RMS(Cart)= 0.00000217 RMS(Int)= 0.00009862 Iteration 5 RMS(Cart)= 0.00000047 RMS(Int)= 0.00009879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70265 -0.00098 0.00000 -0.01180 -0.01052 2.69213 R2 2.68065 0.00073 0.00000 -0.00953 -0.00953 2.67112 R3 4.53534 0.01709 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.01449 0.00000 0.00000 0.00000 4.62544 R5 2.81216 0.00116 0.00000 0.00544 0.00420 2.81637 R6 2.82069 0.00140 0.00000 -0.00012 -0.00039 2.82029 R7 2.51826 0.00102 0.00000 0.00197 0.00197 2.52024 R8 2.82629 0.00048 0.00000 -0.00810 -0.00735 2.81894 R9 2.51547 -0.00006 0.00000 0.00185 0.00185 2.51733 R10 2.05767 0.00006 0.00000 0.00389 0.00389 2.06155 R11 2.57824 -0.00085 0.00000 -0.01165 -0.01267 2.56557 R12 2.04163 -0.00017 0.00000 0.00017 0.00017 2.04180 R13 2.56731 -0.00491 0.00000 -0.01092 -0.01003 2.55728 R14 2.05739 0.00014 0.00000 -0.00098 -0.00098 2.05641 R15 2.77872 0.00047 0.00000 -0.00024 -0.00042 2.77830 R16 2.05197 -0.00039 0.00000 0.00082 0.00082 2.05279 R17 2.04506 -0.00007 0.00000 -0.00141 -0.00141 2.04365 R18 2.04195 0.00014 0.00000 0.00229 0.00229 2.04424 R19 2.04243 0.00002 0.00000 0.00009 0.00009 2.04253 R20 2.04236 0.00007 0.00000 0.00052 0.00052 2.04288 A1 2.33993 -0.00034 0.00000 0.07873 0.08624 2.42617 A2 1.72300 -0.00191 0.00000 -0.03530 -0.06686 1.65614 A3 1.81362 0.00138 0.00000 0.01969 0.04306 1.85667 A4 1.94116 0.00092 0.00000 -0.07270 -0.10965 1.83151 A5 1.88440 -0.00084 0.00000 0.01279 0.01573 1.90013 A6 2.18581 0.00038 0.00000 -0.00583 -0.00834 2.17747 A7 2.20050 0.00048 0.00000 -0.00242 -0.00366 2.19684 A8 1.87384 0.00295 0.00000 0.04634 0.03556 1.90940 A9 2.18416 -0.00122 0.00000 -0.01732 -0.01170 2.17246 A10 2.16444 -0.00142 0.00000 -0.01325 -0.00847 2.15597 A11 1.46196 0.00121 0.00000 -0.05319 -0.05938 1.40258 A12 1.90998 -0.00128 0.00000 -0.02180 -0.00935 1.90063 A13 1.55588 -0.00028 0.00000 0.05350 0.04341 1.59929 A14 2.05254 -0.00101 0.00000 -0.00507 -0.00536 2.04718 A15 2.08483 0.00031 0.00000 0.02357 0.02289 2.10771 A16 2.11809 0.00080 0.00000 -0.01245 -0.01104 2.10705 A17 1.96203 -0.00179 0.00000 0.04515 0.03507 1.99710 A18 1.58397 -0.00006 0.00000 0.05699 0.06627 1.65024 A19 1.23593 0.00088 0.00000 -0.10610 -0.11073 1.12520 A20 2.08695 0.00013 0.00000 -0.00879 -0.01104 2.07591 A21 1.97673 0.00088 0.00000 0.02072 0.02237 1.99910 A22 2.21863 -0.00099 0.00000 -0.01198 -0.01124 2.20738 A23 2.12654 -0.00008 0.00000 0.00811 0.01092 2.13746 A24 2.08530 0.00085 0.00000 -0.00020 -0.00619 2.07911 A25 2.05487 -0.00046 0.00000 -0.00311 -0.00130 2.05358 A26 2.05198 0.00085 0.00000 0.00295 0.00477 2.05675 A27 2.15268 -0.00030 0.00000 0.00077 -0.00050 2.15218 A28 2.06741 -0.00052 0.00000 -0.01148 -0.01452 2.05290 A29 2.14117 -0.00002 0.00000 0.00259 0.00259 2.14376 A30 2.16702 0.00006 0.00000 -0.00343 -0.00343 2.16360 A31 1.97304 -0.00001 0.00000 0.00081 0.00081 1.97385 A32 2.15296 -0.00002 0.00000 0.00013 0.00013 2.15309 A33 2.14909 -0.00005 0.00000 0.00009 0.00009 2.14918 A34 1.97996 0.00007 0.00000 -0.00002 -0.00002 1.97993 D1 -2.40823 0.00228 0.00000 -0.43037 -0.41562 -2.82385 D2 -0.32874 0.00192 0.00000 -0.38537 -0.36578 -0.69452 D3 1.32376 0.00064 0.00000 0.36791 0.36636 1.69012 D4 -2.91548 -0.00009 0.00000 0.34316 0.34159 -2.57389 D5 -0.76637 0.00039 0.00000 0.34707 0.34564 -0.42073 D6 -2.52082 -0.00010 0.00000 0.44962 0.45089 -2.06994 D7 -0.47688 -0.00083 0.00000 0.42487 0.42611 -0.05077 D8 1.67223 -0.00035 0.00000 0.42879 0.43017 2.10240 D9 -0.43495 -0.00282 0.00000 0.40400 0.40014 -0.03481 D10 -2.57543 -0.00243 0.00000 0.37279 0.36416 -2.21127 D11 1.44971 -0.00114 0.00000 0.38242 0.37904 1.82875 D12 1.04946 -0.00418 0.00000 -0.10856 -0.10790 0.94156 D13 -1.73483 -0.00488 0.00000 -0.15226 -0.15451 -1.88935 D14 -1.93117 -0.00437 0.00000 -0.13761 -0.13391 -2.06507 D15 1.56772 -0.00507 0.00000 -0.18131 -0.18052 1.38720 D16 -1.91687 0.00218 0.00000 0.07015 0.08558 -1.83129 D17 2.46920 0.00307 0.00000 0.12248 0.12596 2.59517 D18 -0.42509 0.00251 0.00000 0.09792 0.09709 -0.32800 D19 1.06204 0.00236 0.00000 0.09913 0.11143 1.17347 D20 -0.83508 0.00325 0.00000 0.15146 0.15181 -0.68326 D21 2.55382 0.00269 0.00000 0.12690 0.12294 2.67676 D22 -0.09271 -0.00008 0.00000 0.00280 0.00105 -0.09166 D23 3.12075 -0.00055 0.00000 0.00329 0.00154 3.12229 D24 -3.04453 -0.00018 0.00000 -0.03270 -0.03095 -3.07548 D25 0.16892 -0.00066 0.00000 -0.03221 -0.03046 0.13846 D26 0.27164 0.00395 0.00000 -0.03153 -0.04060 0.23104 D27 2.09560 0.00271 0.00000 0.06792 0.06459 2.16019 D28 -1.08793 0.00329 0.00000 0.06645 0.06654 -1.02139 D29 3.06097 0.00468 0.00000 0.01030 0.00453 3.06550 D30 -1.39826 0.00343 0.00000 0.10976 0.10972 -1.28854 D31 1.70140 0.00401 0.00000 0.10828 0.11167 1.81306 D32 2.97214 0.00075 0.00000 0.02445 0.02419 2.99632 D33 -0.22503 0.00075 0.00000 0.02915 0.02888 -0.19615 D34 0.24502 -0.00090 0.00000 -0.03735 -0.03708 0.20794 D35 -2.95215 -0.00090 0.00000 -0.03266 -0.03239 -2.98454 D36 -1.74794 -0.00027 0.00000 -0.10317 -0.11170 -1.85964 D37 1.19524 0.00152 0.00000 -0.07496 -0.09021 1.10504 D38 3.09803 -0.00148 0.00000 -0.07034 -0.06637 3.03165 D39 -0.24198 0.00032 0.00000 -0.04213 -0.04488 -0.28686 D40 0.21328 -0.00180 0.00000 -0.09720 -0.09729 0.11599 D41 -3.12672 0.00000 0.00000 -0.06899 -0.07580 3.08066 D42 -1.44683 -0.00004 0.00000 -0.02789 -0.01151 -1.45834 D43 1.53237 0.00013 0.00000 -0.08524 -0.07529 1.45708 D44 0.41809 -0.00194 0.00000 -0.01893 -0.01592 0.40217 D45 -2.88589 -0.00177 0.00000 -0.07628 -0.07971 -2.96559 D46 -2.76924 -0.00127 0.00000 -0.02035 -0.01370 -2.78294 D47 0.20996 -0.00110 0.00000 -0.07770 -0.07748 0.13248 D48 0.25675 -0.00027 0.00000 0.00093 0.00199 0.25874 D49 -2.73061 -0.00045 0.00000 0.05430 0.06087 -2.66973 D50 -3.07518 0.00148 0.00000 0.02925 0.02388 -3.05130 D51 0.22065 0.00131 0.00000 0.08262 0.08276 0.30342 Item Value Threshold Converged? Maximum Force 0.005246 0.000450 NO RMS Force 0.001759 0.000300 NO Maximum Displacement 1.022337 0.001800 NO RMS Displacement 0.176385 0.001200 NO Predicted change in Energy= 1.585675D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.298578 0.679760 -0.460665 2 8 0 -1.378798 -0.742538 -0.448180 3 8 0 -2.157086 1.797769 -0.355839 4 6 0 1.193111 0.903997 0.266814 5 6 0 1.903381 -0.400076 0.140032 6 6 0 0.218788 0.815372 1.393846 7 1 0 0.014315 1.730435 1.951494 8 6 0 0.902686 -1.499134 0.013908 9 1 0 0.951091 -2.154425 -0.843810 10 6 0 -0.189196 -0.390413 1.865883 11 1 0 -0.818625 -0.489861 2.747993 12 6 0 0.036412 -1.592067 1.049391 13 1 0 -0.643847 -2.428073 1.184906 14 6 0 1.299209 1.914725 -0.596783 15 1 0 1.984647 1.901731 -1.433171 16 1 0 0.764099 2.850004 -0.501226 17 6 0 3.177839 -0.599929 0.472206 18 1 0 3.639546 -1.576904 0.496695 19 1 0 3.862597 0.205162 0.699345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.424613 0.000000 3 O 1.413495 2.658462 0.000000 4 C 2.605383 3.136401 3.522832 0.000000 5 C 3.432116 3.352010 4.643684 1.490357 0.000000 6 C 2.400000 2.893514 3.109867 1.492434 2.426358 7 H 2.940428 3.716826 3.169117 2.216012 3.374765 8 C 3.133427 2.447679 4.513146 2.433793 1.491719 9 H 3.638738 2.752877 5.051605 3.262822 2.225431 10 C 2.790847 2.625649 3.687381 2.478567 2.712477 11 H 3.448747 3.254714 4.081482 3.485136 3.770787 12 C 3.037049 2.228730 4.275171 2.860195 2.394441 13 H 3.577039 2.459299 4.745685 3.914077 3.419488 14 C 2.879611 3.775559 3.466657 1.333652 2.503242 15 H 3.635732 4.390345 4.280818 2.124135 2.789245 16 H 2.994368 4.183441 3.108321 2.135621 3.503169 17 C 4.748280 4.650848 5.907287 2.498625 1.332113 18 H 5.513088 5.174237 6.761374 3.491814 2.127535 19 H 5.311177 5.448594 6.315568 2.793137 2.125482 6 7 8 9 10 6 C 0.000000 7 H 1.090927 0.000000 8 C 2.780087 3.869569 0.000000 9 H 3.789863 4.876824 1.080476 0.000000 10 C 1.357640 2.132309 2.418943 3.428474 0.000000 11 H 2.147923 2.501582 3.384785 4.336325 1.088204 12 C 2.438785 3.442862 1.353252 2.176486 1.470215 13 H 3.362697 4.279489 2.150797 2.595072 2.196018 14 C 2.517636 2.859831 3.490646 4.091477 3.686968 15 H 3.505775 3.920141 3.851047 4.227054 4.567633 16 H 2.833441 2.798472 4.381731 5.019625 4.124594 17 C 3.407122 4.198425 2.488961 3.017741 3.650090 18 H 4.269596 5.118324 2.780204 3.059130 4.235765 19 H 3.759260 4.324768 3.483608 4.052881 4.258234 11 12 13 14 15 11 H 0.000000 12 C 2.197999 0.000000 13 H 2.496088 1.086289 0.000000 14 C 4.631930 4.074571 5.080332 0.000000 15 H 5.573166 4.708010 5.701799 1.081452 0.000000 16 H 4.921091 4.760875 5.716944 1.081767 1.804848 17 C 4.600330 3.344554 4.295967 3.315943 3.363402 18 H 5.111291 3.645309 4.421038 4.343311 4.308594 19 H 5.156923 4.241728 5.241921 3.342681 3.309482 16 17 18 19 16 H 0.000000 17 C 4.321544 0.000000 18 H 5.372295 1.080858 0.000000 19 H 4.247029 1.081045 1.807368 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 16 0 -1.619636 0.055135 -0.378584 2 8 0 -1.167424 -1.216097 -0.835747 3 8 0 -2.794665 0.646987 0.138122 4 6 0 0.702512 1.057066 0.247341 5 6 0 1.806794 0.249570 -0.343993 6 6 0 0.051592 0.264025 1.331200 7 1 0 -0.369981 0.817242 2.171646 8 6 0 1.275487 -1.076094 -0.774755 9 1 0 1.404609 -1.382094 -1.802919 10 6 0 0.208867 -1.082901 1.396318 11 1 0 -0.168100 -1.675556 2.227489 12 6 0 0.708032 -1.802949 0.215683 13 1 0 0.419793 -2.844066 0.101595 14 6 0 0.270445 2.222894 -0.235142 15 1 0 0.748162 2.727722 -1.063679 16 1 0 -0.544143 2.790258 0.194699 17 6 0 3.102958 0.500228 -0.166082 18 1 0 3.887780 -0.167260 -0.492836 19 1 0 3.472640 1.413447 0.278919 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7323559 0.9455604 0.7726401 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.7389465052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999769 0.015625 -0.004427 -0.014068 Ang= 2.46 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) = 0.299004526111E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 1.0009 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 16 -0.016109907 -0.001854529 -0.013509837 2 8 -0.017823433 0.008532527 -0.016239284 3 8 -0.001482500 -0.001244785 0.001673809 4 6 -0.003256581 -0.004075677 -0.000046351 5 6 -0.005681034 0.000137409 0.004364594 6 6 0.015148299 0.004908923 0.016827206 7 1 -0.001041138 0.001664843 -0.003310765 8 6 0.016725652 -0.006841201 0.009485767 9 1 0.002286125 -0.004223877 0.002989053 10 6 0.000643393 -0.000646926 0.003120194 11 1 0.001302018 0.000004015 0.001010458 12 6 -0.000001775 -0.000647722 -0.001549758 13 1 0.000074178 -0.000944308 0.000354143 14 6 0.007296612 0.004704592 0.004690112 15 1 -0.000140029 -0.000021737 -0.000131241 16 1 -0.000671212 -0.000193431 -0.000384234 17 6 0.002974917 0.000757057 -0.009678772 18 1 -0.000115306 0.000046589 0.000114433 19 1 -0.000128280 -0.000061764 0.000220472 ------------------------------------------------------------------- Cartesian Forces: Max 0.017823433 RMS 0.006493222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023607137 RMS 0.003668318 Search for a saddle point. Step number 39 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00296 0.00441 0.00928 0.01163 0.01545 Eigenvalues --- 0.01760 0.01911 0.01923 0.02217 0.02350 Eigenvalues --- 0.02535 0.03019 0.03175 0.03570 0.04363 Eigenvalues --- 0.04534 0.04612 0.05722 0.06239 0.07985 Eigenvalues --- 0.08437 0.08570 0.08865 0.09751 0.09935 Eigenvalues --- 0.10046 0.10636 0.10906 0.12160 0.14290 Eigenvalues --- 0.15825 0.24456 0.25260 0.26440 0.26839 Eigenvalues --- 0.26923 0.27702 0.27900 0.28049 0.30944 Eigenvalues --- 0.32837 0.35312 0.38756 0.47810 0.51595 Eigenvalues --- 0.53354 0.66423 0.77128 0.792671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D6 D8 D1 D7 D9 1 0.33604 0.33572 -0.32863 0.31907 0.27863 D10 D3 D5 D4 D11 1 0.26671 0.25383 0.25351 0.23686 0.23331 RFO step: Lambda0=9.424958569D-03 Lambda=-1.19158061D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.962 Iteration 1 RMS(Cart)= 0.16523264 RMS(Int)= 0.04993074 Iteration 2 RMS(Cart)= 0.06555432 RMS(Int)= 0.00732176 Iteration 3 RMS(Cart)= 0.00548113 RMS(Int)= 0.00492790 Iteration 4 RMS(Cart)= 0.00006031 RMS(Int)= 0.00492766 Iteration 5 RMS(Cart)= 0.00000056 RMS(Int)= 0.00492766 Iteration 1 RMS(Cart)= 0.00023077 RMS(Int)= 0.00008528 Iteration 2 RMS(Cart)= 0.00003903 RMS(Int)= 0.00009138 Iteration 3 RMS(Cart)= 0.00000858 RMS(Int)= 0.00009404 Iteration 4 RMS(Cart)= 0.00000186 RMS(Int)= 0.00009466 Iteration 5 RMS(Cart)= 0.00000040 RMS(Int)= 0.00009480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69213 -0.00158 0.00000 -0.01790 -0.01612 2.67601 R2 2.67112 0.00004 0.00000 -0.01450 -0.01450 2.65662 R3 4.53534 0.02361 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.02236 0.00000 0.00000 0.00000 4.62544 R5 2.81637 0.00079 0.00000 -0.01918 -0.02268 2.79369 R6 2.82029 -0.00075 0.00000 -0.01761 -0.01949 2.80080 R7 2.52024 0.00122 0.00000 0.00403 0.00403 2.52426 R8 2.81894 0.00141 0.00000 -0.01651 -0.01859 2.80035 R9 2.51733 0.00017 0.00000 0.00225 0.00225 2.51958 R10 2.06155 -0.00010 0.00000 0.00213 0.00213 2.06368 R11 2.56557 0.00351 0.00000 0.00838 0.00809 2.57366 R12 2.04180 0.00029 0.00000 0.00123 0.00123 2.04303 R13 2.55728 -0.00022 0.00000 0.01151 0.01703 2.57430 R14 2.05641 0.00007 0.00000 -0.00013 -0.00013 2.05628 R15 2.77830 0.00318 0.00000 0.01383 0.01891 2.79721 R16 2.05279 0.00072 0.00000 0.00070 0.00070 2.05349 R17 2.04365 0.00001 0.00000 -0.00177 -0.00177 2.04188 R18 2.04424 0.00013 0.00000 0.00250 0.00250 2.04675 R19 2.04253 -0.00009 0.00000 -0.00054 -0.00054 2.04199 R20 2.04288 -0.00008 0.00000 -0.00026 -0.00026 2.04262 A1 2.42617 -0.00138 0.00000 0.06535 0.06208 2.48825 A2 1.65614 0.00133 0.00000 0.03563 0.01368 1.66982 A3 1.85667 0.00140 0.00000 0.03431 0.04477 1.90144 A4 1.83151 0.00007 0.00000 -0.20879 -0.21749 1.61402 A5 1.90013 0.00006 0.00000 0.03122 0.02947 1.92960 A6 2.17747 -0.00011 0.00000 -0.01331 -0.01465 2.16282 A7 2.19684 0.00018 0.00000 -0.00597 -0.00702 2.18982 A8 1.90940 0.00307 0.00000 0.05578 0.04633 1.95573 A9 2.17246 -0.00186 0.00000 -0.02164 -0.01765 2.15481 A10 2.15597 -0.00082 0.00000 -0.01379 -0.01016 2.14581 A11 1.40258 0.00118 0.00000 -0.07082 -0.06602 1.33656 A12 1.90063 -0.00071 0.00000 0.00370 0.00866 1.90929 A13 1.59929 0.00023 0.00000 0.06596 0.05379 1.65308 A14 2.04718 -0.00028 0.00000 0.00064 -0.00093 2.04625 A15 2.10771 -0.00085 0.00000 0.00779 0.00428 2.11199 A16 2.10705 0.00092 0.00000 -0.00877 -0.00344 2.10361 A17 1.99710 -0.00217 0.00000 0.02834 0.02208 2.01917 A18 1.65024 -0.00099 0.00000 -0.00224 0.00423 1.65447 A19 1.12520 0.00443 0.00000 0.03089 0.02813 1.15333 A20 2.07591 0.00007 0.00000 -0.02990 -0.03257 2.04334 A21 1.99910 -0.00069 0.00000 0.00926 0.00897 2.00807 A22 2.20738 0.00057 0.00000 0.01881 0.02092 2.22831 A23 2.13746 -0.00064 0.00000 -0.00745 -0.00363 2.13383 A24 2.07911 0.00119 0.00000 0.01047 0.00176 2.08087 A25 2.05358 -0.00042 0.00000 -0.00682 -0.00273 2.05084 A26 2.05675 -0.00064 0.00000 -0.02353 -0.02363 2.03312 A27 2.15218 0.00009 0.00000 0.00675 0.00731 2.15949 A28 2.05290 0.00070 0.00000 0.01531 0.01436 2.06725 A29 2.14376 0.00012 0.00000 0.00547 0.00535 2.14911 A30 2.16360 -0.00007 0.00000 -0.00661 -0.00673 2.15687 A31 1.97385 -0.00001 0.00000 0.00280 0.00269 1.97654 A32 2.15309 -0.00005 0.00000 0.00039 0.00033 2.15341 A33 2.14918 0.00001 0.00000 -0.00012 -0.00018 2.14900 A34 1.97993 0.00005 0.00000 0.00060 0.00054 1.98047 D1 -2.82385 0.00214 0.00000 -0.40192 -0.39224 3.06709 D2 -0.69452 0.00531 0.00000 -0.23869 -0.22123 -0.91575 D3 1.69012 -0.00163 0.00000 0.30603 0.30880 1.99892 D4 -2.57389 -0.00155 0.00000 0.28550 0.28826 -2.28564 D5 -0.42073 -0.00064 0.00000 0.30519 0.31164 -0.10909 D6 -2.06994 -0.00164 0.00000 0.42496 0.42765 -1.64228 D7 -0.05077 -0.00157 0.00000 0.40443 0.40711 0.35635 D8 2.10240 -0.00065 0.00000 0.42411 0.43050 2.53290 D9 -0.03481 -0.00484 0.00000 0.20113 0.19004 0.15523 D10 -2.21127 -0.00343 0.00000 0.22590 0.21669 -1.99458 D11 1.82875 -0.00339 0.00000 0.21179 0.20271 2.03146 D12 0.94156 -0.00171 0.00000 -0.15182 -0.15004 0.79152 D13 -1.88935 -0.00298 0.00000 -0.21872 -0.21987 -2.10922 D14 -2.06507 -0.00275 0.00000 -0.24334 -0.24039 -2.30547 D15 1.38720 -0.00402 0.00000 -0.31024 -0.31023 1.07698 D16 -1.83129 0.00157 0.00000 0.16896 0.17829 -1.65300 D17 2.59517 0.00178 0.00000 0.19936 0.20003 2.79520 D18 -0.32800 0.00274 0.00000 0.20225 0.20095 -0.12705 D19 1.17347 0.00259 0.00000 0.26108 0.26968 1.44314 D20 -0.68326 0.00281 0.00000 0.29149 0.29142 -0.39184 D21 2.67676 0.00376 0.00000 0.29438 0.29234 2.96909 D22 -0.09166 0.00076 0.00000 0.04691 0.04535 -0.04630 D23 3.12229 -0.00007 0.00000 0.01656 0.01500 3.13728 D24 -3.07548 -0.00044 0.00000 -0.06270 -0.06113 -3.13661 D25 0.13846 -0.00126 0.00000 -0.09305 -0.09149 0.04698 D26 0.23104 0.00515 0.00000 0.07877 0.07291 0.30395 D27 2.16019 0.00222 0.00000 0.07664 0.07219 2.23238 D28 -1.02139 0.00101 0.00000 0.03092 0.02978 -0.99161 D29 3.06550 0.00617 0.00000 0.14305 0.14063 -3.07705 D30 -1.28854 0.00324 0.00000 0.14092 0.13992 -1.14863 D31 1.81306 0.00204 0.00000 0.09520 0.09751 1.91057 D32 2.99632 0.00091 0.00000 0.04508 0.04468 3.04100 D33 -0.19615 0.00124 0.00000 0.06780 0.06739 -0.12876 D34 0.20794 -0.00114 0.00000 -0.04234 -0.04194 0.16600 D35 -2.98454 -0.00082 0.00000 -0.01963 -0.01923 -3.00376 D36 -1.85964 -0.00024 0.00000 -0.13716 -0.13726 -1.99690 D37 1.10504 0.00054 0.00000 -0.16335 -0.16614 0.93890 D38 3.03165 -0.00182 0.00000 -0.09350 -0.09215 2.93950 D39 -0.28686 -0.00103 0.00000 -0.11969 -0.12102 -0.40788 D40 0.11599 -0.00067 0.00000 -0.09177 -0.09156 0.02443 D41 3.08066 0.00011 0.00000 -0.11796 -0.12043 2.96023 D42 -1.45834 0.00005 0.00000 0.00808 0.01683 -1.44151 D43 1.45708 0.00093 0.00000 0.00216 0.00848 1.46556 D44 0.40217 -0.00074 0.00000 0.04784 0.04878 0.45095 D45 -2.96559 0.00014 0.00000 0.04192 0.04043 -2.92516 D46 -2.78294 -0.00207 0.00000 -0.00325 -0.00042 -2.78336 D47 0.13248 -0.00119 0.00000 -0.00916 -0.00876 0.12372 D48 0.25874 -0.00024 0.00000 -0.01953 -0.01767 0.24106 D49 -2.66973 -0.00100 0.00000 -0.01320 -0.00919 -2.67893 D50 -3.05130 0.00048 0.00000 -0.04464 -0.04530 -3.09661 D51 0.30342 -0.00029 0.00000 -0.03831 -0.03682 0.26659 Item Value Threshold Converged? Maximum Force 0.005561 0.000450 NO RMS Force 0.001772 0.000300 NO Maximum Displacement 1.181279 0.001800 NO RMS Displacement 0.223454 0.001200 NO Predicted change in Energy= 1.265471D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.169844 0.477289 -0.574979 2 8 0 -1.516028 -0.866178 -0.291174 3 8 0 -1.713892 1.708363 -0.980944 4 6 0 1.127874 0.919732 0.336190 5 6 0 1.790428 -0.383450 0.116476 6 6 0 0.121603 0.815913 1.419388 7 1 0 -0.191897 1.744477 1.901120 8 6 0 0.818988 -1.501769 0.076052 9 1 0 0.867255 -2.164936 -0.776425 10 6 0 -0.198769 -0.389556 1.966227 11 1 0 -0.788677 -0.476037 2.876487 12 6 0 0.032978 -1.623394 1.182014 13 1 0 -0.584047 -2.493110 1.391070 14 6 0 1.376076 2.013790 -0.388895 15 1 0 2.117203 2.046101 -1.174517 16 1 0 0.884484 2.964972 -0.225561 17 6 0 3.105300 -0.569110 0.236217 18 1 0 3.577920 -1.538160 0.164037 19 1 0 3.804638 0.240597 0.390057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.416084 0.000000 3 O 1.405823 2.672676 0.000000 4 C 2.511074 3.251657 3.229925 0.000000 5 C 3.159461 3.366282 4.226141 1.478355 0.000000 6 C 2.400000 2.904701 3.150730 1.482119 2.433316 7 H 2.948426 3.657185 3.259459 2.207036 3.412131 8 C 2.880272 2.447678 4.223467 2.454944 1.481880 9 H 3.342411 2.757223 4.659034 3.289530 2.196181 10 C 2.855195 2.656727 3.922077 2.476134 2.716343 11 H 3.600936 3.273427 4.528510 3.474831 3.778626 12 C 2.991099 2.267835 4.339418 2.895118 2.400305 13 H 3.609955 2.519016 4.955338 3.961178 3.422482 14 C 2.979458 4.082650 3.160966 1.335783 2.484723 15 H 3.691246 4.739413 3.850822 2.128313 2.770589 16 H 3.245139 4.521557 2.983492 2.134903 3.485636 17 C 4.475472 4.660800 5.467447 2.477268 1.333303 18 H 5.210512 5.158205 6.313015 3.474707 2.128554 19 H 5.072750 5.477090 5.872662 2.762099 2.126341 6 7 8 9 10 6 C 0.000000 7 H 1.092052 0.000000 8 C 2.768131 3.858870 0.000000 9 H 3.776646 4.855364 1.081127 0.000000 10 C 1.361921 2.135037 2.417769 3.436644 0.000000 11 H 2.149624 2.497633 3.388090 4.351811 1.088138 12 C 2.452432 3.451122 1.362262 2.196535 1.480221 13 H 3.383545 4.286149 2.163455 2.629070 2.214538 14 C 2.505693 2.788411 3.589663 4.227391 3.715214 15 H 3.496302 3.857780 3.979531 4.410633 4.600047 16 H 2.811814 2.677868 4.477392 5.159429 4.150932 17 C 3.495802 4.358450 2.474415 2.929326 3.733905 18 H 4.366198 5.291944 2.760574 2.936838 4.339419 19 H 3.867203 4.529598 3.471102 3.971837 4.348411 11 12 13 14 15 11 H 0.000000 12 C 2.205173 0.000000 13 H 2.513348 1.086659 0.000000 14 C 4.641995 4.183393 5.227093 0.000000 15 H 5.587124 4.833470 5.872259 1.080516 0.000000 16 H 4.925720 4.874366 5.878838 1.083092 1.806776 17 C 4.705608 3.383077 4.318187 3.170545 3.131427 18 H 5.249062 3.689194 4.442916 4.215471 4.095406 19 H 5.272044 4.281014 5.266473 3.106267 2.924923 16 17 18 19 16 H 0.000000 17 C 4.199405 0.000000 18 H 5.261614 1.080572 0.000000 19 H 4.040855 1.080910 1.807335 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 16 0 -1.514819 0.029863 -0.397116 2 8 0 -1.323896 -1.351592 -0.642932 3 8 0 -2.512015 1.004290 -0.217031 4 6 0 0.662980 1.012145 0.376061 5 6 0 1.638158 0.231418 -0.414526 6 6 0 0.044053 0.164708 1.422701 7 1 0 -0.426110 0.675200 2.265864 8 6 0 1.105243 -1.096084 -0.801445 9 1 0 1.155771 -1.360488 -1.848523 10 6 0 0.278238 -1.176126 1.469076 11 1 0 -0.008643 -1.786636 2.322903 12 6 0 0.698819 -1.879377 0.236355 13 1 0 0.469875 -2.937290 0.140258 14 6 0 0.355377 2.288539 0.130062 15 1 0 0.828582 2.870831 -0.647453 16 1 0 -0.362972 2.854238 0.710620 17 6 0 2.928583 0.551782 -0.513865 18 1 0 3.657816 -0.067100 -1.016697 19 1 0 3.341361 1.469819 -0.119927 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5532994 1.0381858 0.8095606 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.6997607916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999795 -0.009890 -0.010968 0.013872 Ang= -2.32 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) = 0.315274061978E-01 A.U. after 17 cycles NFock= 16 Conv=0.53D-08 -V/T= 1.0009 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 16 -0.014440398 -0.003103294 -0.013862112 2 8 -0.019787072 0.005814381 -0.016505532 3 8 -0.005535662 0.001844924 -0.000197660 4 6 -0.003679809 0.003486295 -0.000561981 5 6 0.002143293 -0.002515189 0.001125320 6 6 0.011975538 0.001513718 0.024174908 7 1 0.000443535 0.000475403 -0.001931788 8 6 0.013151394 -0.012265578 0.017272302 9 1 0.000080303 -0.005615160 0.004147787 10 6 -0.000616843 -0.003978448 -0.003076797 11 1 0.000623398 -0.000115857 -0.000348367 12 6 0.006697802 0.008826272 -0.005916599 13 1 0.000574701 0.001246044 0.000128823 14 6 0.005572351 0.005467112 0.004145873 15 1 -0.000397132 -0.000093783 -0.000465125 16 1 -0.000282729 -0.000655360 -0.000719028 17 6 0.003366340 -0.000314051 -0.007578726 18 1 0.000065116 0.000006609 0.000223795 19 1 0.000045876 -0.000024041 -0.000055089 ------------------------------------------------------------------- Cartesian Forces: Max 0.024174908 RMS 0.007156718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026627163 RMS 0.004456844 Search for a saddle point. Step number 40 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00249 0.00415 0.00929 0.01171 0.01552 Eigenvalues --- 0.01760 0.01912 0.01922 0.02217 0.02305 Eigenvalues --- 0.02514 0.02949 0.02990 0.03485 0.04372 Eigenvalues --- 0.04522 0.04608 0.05770 0.06222 0.07892 Eigenvalues --- 0.08450 0.08579 0.08943 0.09697 0.09953 Eigenvalues --- 0.10358 0.10655 0.10929 0.12513 0.14325 Eigenvalues --- 0.15998 0.24499 0.25312 0.26471 0.26840 Eigenvalues --- 0.26923 0.27711 0.27901 0.28050 0.31166 Eigenvalues --- 0.32961 0.36112 0.38132 0.47801 0.51577 Eigenvalues --- 0.53406 0.66184 0.77161 0.792631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D15 D1 D7 D14 D20 1 0.31429 0.27080 -0.26018 0.25343 -0.24813 D21 D8 D6 D13 D19 1 -0.24664 -0.24336 -0.24097 0.21416 -0.20771 RFO step: Lambda0=3.658462610D-03 Lambda=-1.54370113D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.690 Iteration 1 RMS(Cart)= 0.14862446 RMS(Int)= 0.05095611 Iteration 2 RMS(Cart)= 0.06335661 RMS(Int)= 0.00820179 Iteration 3 RMS(Cart)= 0.00607130 RMS(Int)= 0.00552474 Iteration 4 RMS(Cart)= 0.00005936 RMS(Int)= 0.00552454 Iteration 5 RMS(Cart)= 0.00000033 RMS(Int)= 0.00552454 Iteration 1 RMS(Cart)= 0.00024330 RMS(Int)= 0.00007657 Iteration 2 RMS(Cart)= 0.00004025 RMS(Int)= 0.00008252 Iteration 3 RMS(Cart)= 0.00000849 RMS(Int)= 0.00008520 Iteration 4 RMS(Cart)= 0.00000183 RMS(Int)= 0.00008583 Iteration 5 RMS(Cart)= 0.00000039 RMS(Int)= 0.00008597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67601 -0.00179 0.00000 0.01268 0.01481 2.69082 R2 2.65662 0.00381 0.00000 0.01317 0.01317 2.66979 R3 4.53534 0.02663 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.02422 0.00000 0.00000 0.00000 4.62544 R5 2.79369 0.00939 0.00000 0.00143 -0.00042 2.79327 R6 2.80080 0.00313 0.00000 0.00579 0.00641 2.80721 R7 2.52426 0.00317 0.00000 -0.00222 -0.00222 2.52204 R8 2.80035 0.00597 0.00000 0.01164 0.01128 2.81163 R9 2.51958 0.00281 0.00000 -0.00109 -0.00109 2.51849 R10 2.06368 -0.00058 0.00000 -0.00184 -0.00184 2.06184 R11 2.57366 -0.00059 0.00000 0.00847 0.00663 2.58029 R12 2.04303 0.00018 0.00000 0.00048 0.00048 2.04352 R13 2.57430 -0.01055 0.00000 -0.01147 -0.00847 2.56584 R14 2.05628 -0.00062 0.00000 0.00058 0.00058 2.05686 R15 2.79721 -0.00414 0.00000 -0.00553 -0.00451 2.79271 R16 2.05349 -0.00130 0.00000 0.00015 0.00015 2.05364 R17 2.04188 0.00006 0.00000 0.00163 0.00163 2.04351 R18 2.04675 -0.00056 0.00000 -0.00072 -0.00072 2.04603 R19 2.04199 0.00001 0.00000 0.00055 0.00055 2.04254 R20 2.04262 0.00000 0.00000 0.00027 0.00027 2.04290 A1 2.48825 -0.00354 0.00000 -0.07645 -0.07576 2.41250 A2 1.66982 -0.00036 0.00000 0.10517 0.08187 1.75169 A3 1.90144 0.00508 0.00000 -0.13243 -0.11741 1.78404 A4 1.61402 0.00434 0.00000 0.16613 0.14346 1.75748 A5 1.92960 -0.00293 0.00000 -0.02065 -0.01910 1.91049 A6 2.16282 0.00224 0.00000 0.00777 0.00418 2.16700 A7 2.18982 0.00074 0.00000 0.00895 0.00666 2.19648 A8 1.95573 0.00109 0.00000 -0.01694 -0.02640 1.92934 A9 2.15481 -0.00009 0.00000 0.00467 0.00899 2.16380 A10 2.14581 -0.00100 0.00000 0.00078 0.00515 2.15096 A11 1.33656 0.00384 0.00000 0.05968 0.05796 1.39452 A12 1.90929 -0.00169 0.00000 -0.00741 0.00194 1.91123 A13 1.65308 -0.00143 0.00000 -0.04067 -0.05066 1.60242 A14 2.04625 0.00019 0.00000 -0.01142 -0.01224 2.03401 A15 2.11199 -0.00164 0.00000 -0.00890 -0.01013 2.10186 A16 2.10361 0.00123 0.00000 0.01769 0.02029 2.12390 A17 2.01917 -0.00138 0.00000 0.00325 -0.00462 2.01455 A18 1.65447 -0.00205 0.00000 -0.04361 -0.03727 1.61720 A19 1.15333 0.00356 0.00000 0.02993 0.02827 1.18160 A20 2.04334 0.00234 0.00000 0.00152 0.00088 2.04423 A21 2.00807 -0.00174 0.00000 -0.00387 -0.00355 2.00453 A22 2.22831 -0.00068 0.00000 0.00401 0.00424 2.23254 A23 2.13383 -0.00136 0.00000 -0.00518 -0.00212 2.13171 A24 2.08087 0.00293 0.00000 0.01197 0.00472 2.08559 A25 2.05084 -0.00134 0.00000 0.00046 0.00323 2.05407 A26 2.03312 0.00401 0.00000 0.00100 0.00324 2.03636 A27 2.15949 -0.00141 0.00000 -0.00156 -0.00244 2.15704 A28 2.06725 -0.00234 0.00000 0.00617 0.00384 2.07109 A29 2.14911 0.00003 0.00000 -0.00462 -0.00481 2.14430 A30 2.15687 0.00014 0.00000 0.00645 0.00626 2.16313 A31 1.97654 -0.00013 0.00000 -0.00306 -0.00324 1.97329 A32 2.15341 0.00010 0.00000 0.00003 0.00000 2.15342 A33 2.14900 0.00000 0.00000 -0.00001 -0.00004 2.14896 A34 1.98047 -0.00010 0.00000 -0.00033 -0.00035 1.98012 D1 3.06709 0.00206 0.00000 0.41790 0.42933 -2.78677 D2 -0.91575 0.00744 0.00000 0.23429 0.25565 -0.66010 D3 1.99892 -0.00201 0.00000 -0.31254 -0.31096 1.68796 D4 -2.28564 -0.00056 0.00000 -0.30735 -0.30712 -2.59276 D5 -0.10909 -0.00047 0.00000 -0.30992 -0.30783 -0.41691 D6 -1.64228 -0.00286 0.00000 -0.43184 -0.42886 -2.07114 D7 0.35635 -0.00141 0.00000 -0.42666 -0.42502 -0.06867 D8 2.53290 -0.00132 0.00000 -0.42923 -0.42573 2.10717 D9 0.15523 -0.00532 0.00000 -0.27503 -0.27843 -0.12321 D10 -1.99458 -0.00623 0.00000 -0.25072 -0.25502 -2.24961 D11 2.03146 -0.00559 0.00000 -0.26960 -0.27080 1.76066 D12 0.79152 -0.00261 0.00000 0.11334 0.11528 0.90680 D13 -2.10922 -0.00247 0.00000 0.16415 0.16372 -1.94550 D14 -2.30547 -0.00364 0.00000 0.20539 0.20891 -2.09655 D15 1.07698 -0.00350 0.00000 0.25620 0.25736 1.33433 D16 -1.65300 -0.00014 0.00000 -0.12999 -0.11791 -1.77091 D17 2.79520 -0.00001 0.00000 -0.15084 -0.14809 2.64711 D18 -0.12705 0.00094 0.00000 -0.13974 -0.14049 -0.26754 D19 1.44314 0.00096 0.00000 -0.22383 -0.21360 1.22954 D20 -0.39184 0.00109 0.00000 -0.24467 -0.24378 -0.63563 D21 2.96909 0.00204 0.00000 -0.23358 -0.23618 2.73291 D22 -0.04630 0.00108 0.00000 -0.05957 -0.06112 -0.10743 D23 3.13728 -0.00016 0.00000 -0.02084 -0.02241 3.11488 D24 -3.13661 -0.00003 0.00000 0.04701 0.04858 -3.08803 D25 0.04698 -0.00127 0.00000 0.08574 0.08729 0.13427 D26 0.30395 0.00508 0.00000 0.00930 0.00419 0.30814 D27 2.23238 0.00301 0.00000 -0.04509 -0.04745 2.18493 D28 -0.99161 0.00206 0.00000 -0.02524 -0.02575 -1.01736 D29 -3.07705 0.00509 0.00000 -0.04056 -0.04317 -3.12022 D30 -1.14863 0.00301 0.00000 -0.09495 -0.09481 -1.24344 D31 1.91057 0.00207 0.00000 -0.07510 -0.07311 1.83746 D32 3.04100 -0.00011 0.00000 -0.02168 -0.02168 3.01932 D33 -0.12876 0.00002 0.00000 -0.03615 -0.03615 -0.16491 D34 0.16600 -0.00025 0.00000 0.03683 0.03683 0.20282 D35 -3.00376 -0.00012 0.00000 0.02236 0.02236 -2.98141 D36 -1.99690 0.00239 0.00000 0.07507 0.07042 -1.92648 D37 0.93890 0.00355 0.00000 0.11701 0.10784 1.04674 D38 2.93950 -0.00133 0.00000 0.02921 0.03238 2.97188 D39 -0.40788 -0.00017 0.00000 0.07115 0.06979 -0.33809 D40 0.02443 -0.00020 0.00000 0.04444 0.04468 0.06911 D41 2.96023 0.00096 0.00000 0.08638 0.08210 3.04233 D42 -1.44151 -0.00079 0.00000 -0.06542 -0.05387 -1.49539 D43 1.46556 0.00022 0.00000 -0.03678 -0.02911 1.43645 D44 0.45095 -0.00060 0.00000 -0.05016 -0.04829 0.40266 D45 -2.92516 0.00041 0.00000 -0.02152 -0.02352 -2.94868 D46 -2.78336 -0.00151 0.00000 -0.02803 -0.02406 -2.80741 D47 0.12372 -0.00050 0.00000 0.00061 0.00071 0.12442 D48 0.24106 0.00033 0.00000 0.03113 0.03265 0.27372 D49 -2.67893 -0.00070 0.00000 0.00511 0.01004 -2.66889 D50 -3.09661 0.00140 0.00000 0.07034 0.06778 -3.02883 D51 0.26659 0.00038 0.00000 0.04432 0.04516 0.31175 Item Value Threshold Converged? Maximum Force 0.011659 0.000450 NO RMS Force 0.002663 0.000300 NO Maximum Displacement 1.190880 0.001800 NO RMS Displacement 0.198593 0.001200 NO Predicted change in Energy=-5.190606D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.268343 0.617738 -0.490738 2 8 0 -1.400348 -0.798745 -0.551563 3 8 0 -2.103385 1.748707 -0.350758 4 6 0 1.186223 0.911586 0.287120 5 6 0 1.868336 -0.391768 0.142659 6 6 0 0.200004 0.833967 1.395316 7 1 0 -0.016901 1.765121 1.921009 8 6 0 0.873288 -1.492375 0.032034 9 1 0 0.950194 -2.141869 -0.829146 10 6 0 -0.188581 -0.377254 1.891641 11 1 0 -0.784902 -0.467382 2.797725 12 6 0 0.017778 -1.595771 1.081312 13 1 0 -0.646185 -2.442340 1.234534 14 6 0 1.325214 1.928732 -0.565682 15 1 0 2.028887 1.914097 -1.386662 16 1 0 0.805442 2.873629 -0.469391 17 6 0 3.154005 -0.595285 0.428667 18 1 0 3.616732 -1.572084 0.424726 19 1 0 3.844135 0.206833 0.650038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.423921 0.000000 3 O 1.412791 2.650301 0.000000 4 C 2.591584 3.212316 3.453864 0.000000 5 C 3.355451 3.366284 4.538684 1.478133 0.000000 6 C 2.400000 3.002868 3.031686 1.485513 2.419691 7 H 2.949427 3.821119 3.084575 2.201278 3.371768 8 C 3.051632 2.447679 4.417207 2.437627 1.487848 9 H 3.556945 2.721412 4.968881 3.259655 2.202327 10 C 2.798505 2.759580 3.635180 2.475012 2.700010 11 H 3.496455 3.421448 4.069692 3.477072 3.754300 12 C 3.004176 2.304910 4.211375 2.877993 2.399012 13 H 3.567594 2.541714 4.711842 3.937529 3.423427 14 C 2.907037 3.855907 3.440042 1.334607 2.486252 15 H 3.654443 4.451579 4.263346 2.125243 2.771573 16 H 3.064325 4.284693 3.121025 2.137035 3.488146 17 C 4.676954 4.663087 5.808782 2.482511 1.332729 18 H 5.431147 5.169360 6.659486 3.477776 2.128285 19 H 5.254299 5.473540 6.225107 2.773605 2.125921 6 7 8 9 10 6 C 0.000000 7 H 1.091077 0.000000 8 C 2.779157 3.869360 0.000000 9 H 3.790332 4.874751 1.081383 0.000000 10 C 1.365428 2.149444 2.414373 3.437056 0.000000 11 H 2.151814 2.518438 3.383674 4.355302 1.088444 12 C 2.456712 3.464375 1.357782 2.194874 1.477836 13 H 3.387635 4.309289 2.158064 2.626306 2.214897 14 C 2.511995 2.830490 3.502210 4.096321 3.694264 15 H 3.500128 3.892060 3.866802 4.233825 4.573262 16 H 2.829118 2.760263 4.395227 5.030467 4.138937 17 C 3.421008 4.225311 2.482691 2.971666 3.655231 18 H 4.290123 5.155491 2.772551 3.001212 4.249690 19 H 3.772059 4.353302 3.477811 4.009899 4.259758 11 12 13 14 15 11 H 0.000000 12 C 2.205364 0.000000 13 H 2.522551 1.086739 0.000000 14 C 4.637506 4.104156 5.121861 0.000000 15 H 5.576554 4.738632 5.745017 1.081377 0.000000 16 H 4.936153 4.795897 5.768025 1.082712 1.805243 17 C 4.598237 3.356016 4.301451 3.271676 3.295195 18 H 5.121120 3.658434 4.425561 4.299729 4.237433 19 H 5.147341 4.251634 5.246211 3.284490 3.218389 16 17 18 19 16 H 0.000000 17 C 4.284346 0.000000 18 H 5.335462 1.080864 0.000000 19 H 4.195066 1.081054 1.807491 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 16 0 -1.583879 0.060609 -0.399612 2 8 0 -1.229559 -1.224513 -0.900081 3 8 0 -2.715300 0.700544 0.153874 4 6 0 0.718979 1.054200 0.253019 5 6 0 1.768101 0.204465 -0.348787 6 6 0 0.044335 0.308091 1.346146 7 1 0 -0.377645 0.905345 2.155880 8 6 0 1.210208 -1.120104 -0.733449 9 1 0 1.344008 -1.432124 -1.760157 10 6 0 0.195656 -1.044464 1.456108 11 1 0 -0.153472 -1.597302 2.326276 12 6 0 0.653758 -1.822860 0.286389 13 1 0 0.362343 -2.866891 0.208412 14 6 0 0.338313 2.235436 -0.237848 15 1 0 0.838116 2.714119 -1.068773 16 1 0 -0.447091 2.844035 0.192284 17 6 0 3.074622 0.441983 -0.235855 18 1 0 3.835690 -0.241584 -0.584822 19 1 0 3.475154 1.355943 0.179993 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6853819 0.9624555 0.7869317 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.7325288612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999764 0.019184 0.009715 -0.003018 Ang= 2.49 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) = 0.269529079611E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 1.0008 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 16 -0.015543914 -0.002875715 -0.013866586 2 8 -0.013043779 0.008366740 -0.011729280 3 8 -0.002990686 0.000481169 0.001223866 4 6 -0.006778242 0.002160856 -0.004581996 5 6 0.001151135 -0.003913644 0.004312795 6 6 0.011569473 -0.004170346 0.020920319 7 1 -0.001952522 0.000077212 -0.001719428 8 6 0.012690913 -0.009578285 0.012902724 9 1 -0.000440914 -0.005350458 0.003800130 10 6 -0.000414861 0.001304108 -0.002872948 11 1 0.000526840 -0.000020413 -0.000312009 12 6 0.004895428 0.006944977 -0.003955679 13 1 0.000396605 0.001155095 0.000351056 14 6 0.007492493 0.006484223 0.005023214 15 1 -0.000401593 -0.000167014 -0.000362187 16 1 -0.000641371 -0.000711285 -0.000429777 17 6 0.003544197 -0.000184453 -0.008922036 18 1 -0.000059751 0.000023553 0.000331010 19 1 0.000000549 -0.000026319 -0.000113189 ------------------------------------------------------------------- Cartesian Forces: Max 0.020920319 RMS 0.006369827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021390353 RMS 0.003602297 Search for a saddle point. Step number 41 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00158 0.00307 0.00897 0.01154 0.01572 Eigenvalues --- 0.01759 0.01922 0.01928 0.02230 0.02482 Eigenvalues --- 0.02549 0.03163 0.03520 0.03635 0.04369 Eigenvalues --- 0.04579 0.04621 0.06116 0.06238 0.08049 Eigenvalues --- 0.08448 0.08584 0.08939 0.09838 0.09990 Eigenvalues --- 0.10147 0.10640 0.10913 0.12333 0.14359 Eigenvalues --- 0.15891 0.24465 0.25278 0.26495 0.26840 Eigenvalues --- 0.26923 0.27712 0.27900 0.28058 0.31206 Eigenvalues --- 0.33436 0.35567 0.38957 0.47823 0.51655 Eigenvalues --- 0.53442 0.66845 0.77151 0.793181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D15 D29 D13 D14 D31 1 0.34109 -0.29169 0.26326 0.25221 -0.23734 D30 D20 D26 D21 D10 1 -0.23519 -0.21360 -0.20445 -0.20442 0.20034 RFO step: Lambda0=1.478629655D-02 Lambda=-2.28367779D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12529706 RMS(Int)= 0.01863829 Iteration 2 RMS(Cart)= 0.03232474 RMS(Int)= 0.00147555 Iteration 3 RMS(Cart)= 0.00067712 RMS(Int)= 0.00142109 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00142109 Iteration 1 RMS(Cart)= 0.00008601 RMS(Int)= 0.00003031 Iteration 2 RMS(Cart)= 0.00001596 RMS(Int)= 0.00003273 Iteration 3 RMS(Cart)= 0.00000340 RMS(Int)= 0.00003383 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00003409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69082 -0.00252 0.00000 0.01139 0.01197 2.70279 R2 2.66979 0.00227 0.00000 -0.00597 -0.00597 2.66382 R3 4.53534 0.02139 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.01904 0.00000 0.00000 0.00000 4.62544 R5 2.79327 0.00873 0.00000 -0.01409 -0.01444 2.77883 R6 2.80721 0.00401 0.00000 0.00581 0.00562 2.81283 R7 2.52204 0.00224 0.00000 -0.00207 -0.00207 2.51997 R8 2.81163 0.00314 0.00000 0.00816 0.00745 2.81908 R9 2.51849 0.00152 0.00000 -0.00190 -0.00190 2.51659 R10 2.06184 -0.00037 0.00000 -0.00295 -0.00295 2.05889 R11 2.58029 -0.00482 0.00000 0.01028 0.01029 2.59058 R12 2.04352 0.00016 0.00000 -0.00407 -0.00407 2.03945 R13 2.56584 -0.00650 0.00000 0.00755 0.00759 2.57342 R14 2.05686 -0.00055 0.00000 0.00028 0.00028 2.05714 R15 2.79271 -0.00298 0.00000 0.01028 0.01030 2.80300 R16 2.05364 -0.00109 0.00000 -0.00124 -0.00124 2.05240 R17 2.04351 0.00002 0.00000 0.00111 0.00111 2.04462 R18 2.04603 -0.00035 0.00000 -0.00066 -0.00066 2.04537 R19 2.04254 -0.00005 0.00000 -0.00005 -0.00005 2.04249 R20 2.04290 -0.00004 0.00000 -0.00047 -0.00047 2.04242 A1 2.41250 -0.00126 0.00000 -0.00160 -0.00216 2.41034 A2 1.75169 -0.00296 0.00000 -0.04103 -0.03950 1.71219 A3 1.78404 0.00374 0.00000 0.09219 0.09178 1.87582 A4 1.75748 0.00358 0.00000 0.00779 0.00450 1.76199 A5 1.91049 -0.00201 0.00000 -0.04084 -0.04583 1.86466 A6 2.16700 0.00220 0.00000 0.02085 0.02212 2.18912 A7 2.19648 0.00000 0.00000 0.01046 0.01149 2.20797 A8 1.92934 0.00026 0.00000 -0.04701 -0.05405 1.87528 A9 2.16380 0.00039 0.00000 0.01144 0.01176 2.17556 A10 2.15096 -0.00054 0.00000 0.00428 0.00418 2.15514 A11 1.39452 0.00186 0.00000 -0.01206 -0.01341 1.38111 A12 1.91123 -0.00164 0.00000 0.05998 0.06042 1.97165 A13 1.60242 0.00001 0.00000 -0.03073 -0.03052 1.57190 A14 2.03401 0.00032 0.00000 0.00226 0.00385 2.03785 A15 2.10186 -0.00026 0.00000 -0.00617 -0.00846 2.09340 A16 2.12390 -0.00010 0.00000 -0.00012 0.00039 2.12429 A17 2.01455 -0.00138 0.00000 0.04363 0.03935 2.05390 A18 1.61720 -0.00103 0.00000 0.02633 0.02762 1.64482 A19 1.18160 0.00153 0.00000 -0.05202 -0.05028 1.13132 A20 2.04423 0.00259 0.00000 -0.00630 -0.00520 2.03903 A21 2.00453 -0.00130 0.00000 -0.02933 -0.03061 1.97392 A22 2.23254 -0.00130 0.00000 0.03528 0.03551 2.26805 A23 2.13171 -0.00095 0.00000 -0.00395 -0.00400 2.12771 A24 2.08559 0.00190 0.00000 0.00075 -0.00134 2.08425 A25 2.05407 -0.00080 0.00000 -0.00706 -0.00713 2.04694 A26 2.03636 0.00378 0.00000 -0.01587 -0.01724 2.01912 A27 2.15704 -0.00112 0.00000 0.00412 0.00471 2.16176 A28 2.07109 -0.00255 0.00000 0.01454 0.01519 2.08628 A29 2.14430 0.00023 0.00000 -0.00259 -0.00260 2.14170 A30 2.16313 -0.00024 0.00000 0.00412 0.00411 2.16724 A31 1.97329 0.00010 0.00000 -0.00213 -0.00214 1.97115 A32 2.15342 0.00006 0.00000 -0.00026 -0.00037 2.15304 A33 2.14896 -0.00002 0.00000 0.00005 -0.00006 2.14889 A34 1.98012 -0.00003 0.00000 -0.00077 -0.00089 1.97923 D1 -2.78677 0.00270 0.00000 -0.13816 -0.13823 -2.92499 D2 -0.66010 0.00389 0.00000 -0.03650 -0.03437 -0.69447 D3 1.68796 -0.00039 0.00000 0.01147 0.00876 1.69673 D4 -2.59276 0.00058 0.00000 0.00818 0.00678 -2.58597 D5 -0.41691 0.00001 0.00000 0.01114 0.00993 -0.40698 D6 -2.07114 -0.00144 0.00000 0.04087 0.04006 -2.03108 D7 -0.06867 -0.00047 0.00000 0.03758 0.03808 -0.03059 D8 2.10717 -0.00104 0.00000 0.04054 0.04123 2.14840 D9 -0.12321 -0.00339 0.00000 0.14087 0.14439 0.02118 D10 -2.24961 -0.00532 0.00000 0.11743 0.11770 -2.13191 D11 1.76066 -0.00393 0.00000 0.07621 0.07665 1.83731 D12 0.90680 -0.00299 0.00000 0.16760 0.16577 1.07257 D13 -1.94550 -0.00329 0.00000 0.28076 0.27888 -1.66662 D14 -2.09655 -0.00433 0.00000 0.23851 0.23726 -1.85929 D15 1.33433 -0.00463 0.00000 0.35167 0.35038 1.68471 D16 -1.77091 0.00003 0.00000 -0.10313 -0.10282 -1.87373 D17 2.64711 0.00100 0.00000 -0.16449 -0.16408 2.48303 D18 -0.26754 0.00122 0.00000 -0.14530 -0.14491 -0.41245 D19 1.22954 0.00161 0.00000 -0.17462 -0.17434 1.05520 D20 -0.63563 0.00258 0.00000 -0.23597 -0.23560 -0.87122 D21 2.73291 0.00280 0.00000 -0.21678 -0.21643 2.51648 D22 -0.10743 0.00120 0.00000 -0.02170 -0.02331 -0.13073 D23 3.11488 -0.00010 0.00000 -0.01189 -0.01349 3.10138 D24 -3.08803 -0.00024 0.00000 0.06463 0.06624 -3.02179 D25 0.13427 -0.00155 0.00000 0.07445 0.07606 0.21033 D26 0.30814 0.00364 0.00000 -0.19109 -0.19241 0.11573 D27 2.18493 0.00307 0.00000 -0.13094 -0.13133 2.05360 D28 -1.01736 0.00284 0.00000 -0.13522 -0.13447 -1.15183 D29 -3.12022 0.00412 0.00000 -0.30177 -0.30222 2.86074 D30 -1.24344 0.00355 0.00000 -0.24161 -0.24114 -1.48457 D31 1.83746 0.00332 0.00000 -0.24589 -0.24428 1.59318 D32 3.01932 -0.00004 0.00000 -0.07570 -0.07788 2.94144 D33 -0.16491 0.00015 0.00000 -0.10587 -0.10804 -0.27295 D34 0.20282 -0.00053 0.00000 0.05933 0.06150 0.26432 D35 -2.98141 -0.00034 0.00000 0.02916 0.03134 -2.95007 D36 -1.92648 0.00167 0.00000 0.11733 0.11668 -1.80979 D37 1.04674 0.00263 0.00000 0.04417 0.04363 1.09037 D38 2.97188 -0.00052 0.00000 0.14905 0.14941 3.12130 D39 -0.33809 0.00043 0.00000 0.07589 0.07636 -0.26173 D40 0.06911 -0.00034 0.00000 0.16899 0.16918 0.23829 D41 3.04233 0.00062 0.00000 0.09583 0.09613 3.13846 D42 -1.49539 0.00035 0.00000 0.01309 0.01358 -1.48181 D43 1.43645 0.00065 0.00000 0.03013 0.03040 1.46685 D44 0.40266 -0.00032 0.00000 0.05255 0.05195 0.45461 D45 -2.94868 -0.00002 0.00000 0.06959 0.06877 -2.87991 D46 -2.80741 -0.00042 0.00000 0.04561 0.04610 -2.76131 D47 0.12442 -0.00012 0.00000 0.06265 0.06292 0.18735 D48 0.27372 0.00006 0.00000 -0.02791 -0.02825 0.24547 D49 -2.66889 -0.00036 0.00000 -0.04300 -0.04320 -2.71209 D50 -3.02883 0.00095 0.00000 -0.09759 -0.09769 -3.12652 D51 0.31175 0.00053 0.00000 -0.11268 -0.11265 0.19911 Item Value Threshold Converged? Maximum Force 0.008404 0.000450 NO RMS Force 0.002243 0.000300 NO Maximum Displacement 0.557201 0.001800 NO RMS Displacement 0.151433 0.001200 NO Predicted change in Energy= 1.286108D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.276678 0.706184 -0.383871 2 8 0 -1.421681 -0.715774 -0.435242 3 8 0 -2.105217 1.842569 -0.287879 4 6 0 1.214951 0.913138 0.230448 5 6 0 1.920677 -0.373067 0.130579 6 6 0 0.312856 0.819446 1.410720 7 1 0 0.204936 1.717430 2.018192 8 6 0 0.891990 -1.432301 -0.082194 9 1 0 0.946373 -1.985235 -1.007419 10 6 0 -0.102918 -0.407729 1.858462 11 1 0 -0.747285 -0.514441 2.729346 12 6 0 0.065027 -1.596389 0.987246 13 1 0 -0.584106 -2.456348 1.123891 14 6 0 1.197621 1.860261 -0.708120 15 1 0 1.809984 1.812026 -1.598815 16 1 0 0.641676 2.785474 -0.628005 17 6 0 3.130281 -0.614029 0.632857 18 1 0 3.556219 -1.604577 0.707746 19 1 0 3.806884 0.168898 0.944896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.430254 0.000000 3 O 1.409632 2.652179 0.000000 4 C 2.574574 3.169909 3.486549 0.000000 5 C 3.413579 3.407193 4.614323 1.470492 0.000000 6 C 2.400001 2.961941 3.127154 1.488487 2.376118 7 H 2.997951 3.819124 3.266562 2.205231 3.298034 8 C 3.060595 2.447678 4.444134 2.388123 1.491793 9 H 3.546054 2.747107 4.947931 3.163070 2.200771 10 C 2.765243 2.663664 3.698624 2.476266 2.661150 11 H 3.385602 3.241907 4.062403 3.483222 3.727143 12 C 2.996994 2.238137 4.261729 2.862305 2.381981 13 H 3.571360 2.482344 4.773632 3.922790 3.405976 14 C 2.749397 3.683906 3.329513 1.333512 2.492785 15 H 3.496634 4.264660 4.128956 2.123268 2.788850 16 H 2.839565 4.068579 2.924069 2.138043 3.491085 17 C 4.711473 4.676702 5.856028 2.482470 1.331723 18 H 5.467004 5.184196 6.702682 3.471057 2.127143 19 H 5.281751 5.479536 6.266885 2.789703 2.124762 6 7 8 9 10 6 C 0.000000 7 H 1.089516 0.000000 8 C 2.763069 3.847657 0.000000 9 H 3.756990 4.838779 1.079229 0.000000 10 C 1.370875 2.153274 2.409509 3.435521 0.000000 11 H 2.154513 2.528579 3.381485 4.358339 1.088593 12 C 2.465158 3.473301 1.361798 2.215098 1.483285 13 H 3.408466 4.340828 2.163833 2.665857 2.228896 14 C 2.521029 2.904927 3.365435 3.865300 3.663676 15 H 3.504840 3.958265 3.697094 3.938879 4.532026 16 H 2.851278 2.886835 4.260304 4.795463 4.115031 17 C 3.255426 3.989047 2.488134 3.056168 3.463847 18 H 4.109679 4.897356 2.784206 3.146107 4.018193 19 H 3.584471 4.064965 3.480712 4.078523 4.056310 11 12 13 14 15 11 H 0.000000 12 C 2.205759 0.000000 13 H 2.524899 1.086083 0.000000 14 C 4.608474 4.013161 5.016366 0.000000 15 H 5.539408 4.620592 5.600340 1.081967 0.000000 16 H 4.908203 4.705559 5.661129 1.082364 1.804166 17 C 4.409160 3.238271 4.175156 3.414016 3.550956 18 H 4.878054 3.502372 4.247468 4.424111 4.476911 19 H 4.938792 4.137574 5.119058 3.521566 3.627388 16 17 18 19 16 H 0.000000 17 C 4.397675 0.000000 18 H 5.436114 1.080840 0.000000 19 H 4.397616 1.080803 1.806733 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 16 0 -1.606227 0.008318 -0.294941 2 8 0 -1.193878 -1.260224 -0.811078 3 8 0 -2.774022 0.598218 0.229783 4 6 0 0.676886 1.094026 0.191954 5 6 0 1.791734 0.323513 -0.378807 6 6 0 0.138500 0.296588 1.327659 7 1 0 -0.186132 0.852198 2.206839 8 6 0 1.236044 -0.971534 -0.868202 9 1 0 1.314700 -1.166312 -1.926791 10 6 0 0.331564 -1.060154 1.363343 11 1 0 -0.031961 -1.671601 2.187368 12 6 0 0.770403 -1.766182 0.134896 13 1 0 0.548499 -2.822730 0.016404 14 6 0 0.104977 2.158934 -0.371202 15 1 0 0.496016 2.629074 -1.263788 16 1 0 -0.738741 2.690005 0.050243 17 6 0 3.073764 0.501167 -0.065240 18 1 0 3.857029 -0.185121 -0.354589 19 1 0 3.440188 1.379316 0.447325 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7779702 0.9564879 0.7890682 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.0194000857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999621 -0.007837 -0.011042 -0.023951 Ang= -3.15 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) = 0.428089367388E-01 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 1.0012 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 16 -0.020066039 -0.010076669 -0.013692361 2 8 -0.016292260 0.013768697 -0.013412969 3 8 -0.004063861 0.003077689 0.001778841 4 6 -0.005224155 0.006891527 -0.003595579 5 6 0.000303115 -0.006194875 0.006439669 6 6 0.010220179 -0.008535299 0.024476467 7 1 -0.004294907 0.000862976 -0.002973144 8 6 0.015845047 -0.015082904 0.014673452 9 1 -0.001575947 -0.007246853 0.004310944 10 6 -0.001466621 0.005697560 -0.005723722 11 1 0.004146970 -0.000537043 0.002008598 12 6 0.007057351 0.007164227 -0.006558724 13 1 -0.000838205 0.002471067 -0.000163515 14 6 0.009802508 0.007835953 0.004084008 15 1 0.000217040 0.000138028 0.000106747 16 1 -0.000718714 0.000010842 -0.000304259 17 6 0.007114215 -0.000267100 -0.011755273 18 1 -0.000099823 -0.000039774 0.000121746 19 1 -0.000065894 0.000061950 0.000179075 ------------------------------------------------------------------- Cartesian Forces: Max 0.024476467 RMS 0.008055672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025252386 RMS 0.004768295 Search for a saddle point. Step number 42 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- 0.00292 0.00459 0.00932 0.01177 0.01596 Eigenvalues --- 0.01757 0.01921 0.01928 0.02228 0.02473 Eigenvalues --- 0.02552 0.03122 0.03505 0.03576 0.04358 Eigenvalues --- 0.04574 0.04621 0.06039 0.06210 0.07827 Eigenvalues --- 0.08430 0.08567 0.08822 0.09390 0.09786 Eigenvalues --- 0.10032 0.10625 0.10892 0.12005 0.14204 Eigenvalues --- 0.15477 0.24433 0.25212 0.26474 0.26839 Eigenvalues --- 0.26923 0.27695 0.27899 0.28060 0.31050 Eigenvalues --- 0.33487 0.34425 0.38725 0.47814 0.51614 Eigenvalues --- 0.53248 0.66606 0.77119 0.792971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D8 D7 D6 D5 1 0.40807 -0.34664 -0.34551 -0.34442 -0.22267 D4 D3 D9 D10 D11 1 -0.22155 -0.22045 -0.21064 -0.20383 -0.18942 RFO step: Lambda0=5.494352291D-03 Lambda=-1.82860234D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.949 Iteration 1 RMS(Cart)= 0.17880866 RMS(Int)= 0.06446843 Iteration 2 RMS(Cart)= 0.08096901 RMS(Int)= 0.01203789 Iteration 3 RMS(Cart)= 0.01167871 RMS(Int)= 0.00404936 Iteration 4 RMS(Cart)= 0.00032925 RMS(Int)= 0.00403528 Iteration 5 RMS(Cart)= 0.00000191 RMS(Int)= 0.00403528 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00403528 Iteration 1 RMS(Cart)= 0.00009273 RMS(Int)= 0.00003635 Iteration 2 RMS(Cart)= 0.00001697 RMS(Int)= 0.00003905 Iteration 3 RMS(Cart)= 0.00000372 RMS(Int)= 0.00004023 Iteration 4 RMS(Cart)= 0.00000080 RMS(Int)= 0.00004051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70279 -0.00657 0.00000 -0.02955 -0.02800 2.67479 R2 2.66382 0.00499 0.00000 -0.00851 -0.00851 2.65531 R3 4.53534 0.02525 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.02321 0.00000 0.00000 0.00000 4.62544 R5 2.77883 0.01384 0.00000 0.03725 0.03522 2.81405 R6 2.81283 0.00732 0.00000 -0.00405 -0.00526 2.80757 R7 2.51997 0.00281 0.00000 0.00399 0.00399 2.52396 R8 2.81908 0.00653 0.00000 0.00807 0.00673 2.82581 R9 2.51659 0.00204 0.00000 0.00356 0.00356 2.52015 R10 2.05889 -0.00052 0.00000 0.00146 0.00146 2.06035 R11 2.59058 -0.00838 0.00000 -0.00637 -0.00703 2.58354 R12 2.03945 -0.00006 0.00000 0.00129 0.00129 2.04074 R13 2.57342 -0.00951 0.00000 -0.01732 -0.01419 2.55924 R14 2.05714 -0.00080 0.00000 -0.00099 -0.00099 2.05616 R15 2.80300 -0.00172 0.00000 -0.01247 -0.01005 2.79295 R16 2.05240 -0.00148 0.00000 -0.00095 -0.00095 2.05145 R17 2.04462 0.00003 0.00000 -0.00191 -0.00191 2.04271 R18 2.04537 0.00036 0.00000 -0.00096 -0.00096 2.04441 R19 2.04249 0.00001 0.00000 -0.00074 -0.00074 2.04176 R20 2.04242 0.00006 0.00000 -0.00015 -0.00015 2.04227 A1 2.41034 -0.00064 0.00000 0.07252 0.06310 2.47343 A2 1.71219 -0.00255 0.00000 -0.03560 -0.05288 1.65931 A3 1.87582 0.00331 0.00000 0.14678 0.14527 2.02109 A4 1.76199 0.00549 0.00000 -0.09892 -0.10973 1.65226 A5 1.86466 -0.00279 0.00000 0.05343 0.04266 1.90732 A6 2.18912 0.00131 0.00000 -0.01611 -0.01478 2.17434 A7 2.20797 0.00166 0.00000 -0.01143 -0.00993 2.19803 A8 1.87528 0.00060 0.00000 0.08251 0.07074 1.94602 A9 2.17556 0.00077 0.00000 -0.02677 -0.02237 2.15318 A10 2.15514 -0.00100 0.00000 -0.02437 -0.02027 2.13487 A11 1.38111 0.00474 0.00000 -0.02471 -0.02428 1.35683 A12 1.97165 -0.00196 0.00000 -0.03449 -0.02924 1.94241 A13 1.57190 -0.00152 0.00000 0.07422 0.06734 1.63924 A14 2.03785 -0.00035 0.00000 0.02864 0.02999 2.06785 A15 2.09340 -0.00015 0.00000 0.01289 0.00755 2.10095 A16 2.12429 0.00024 0.00000 -0.04440 -0.04022 2.08407 A17 2.05390 -0.00070 0.00000 -0.02113 -0.02837 2.02553 A18 1.64482 -0.00168 0.00000 0.00821 0.01344 1.65826 A19 1.13132 0.00083 0.00000 0.02332 0.02301 1.15433 A20 2.03903 0.00386 0.00000 0.01422 0.01514 2.05417 A21 1.97392 -0.00186 0.00000 0.01022 0.00799 1.98190 A22 2.26805 -0.00200 0.00000 -0.02652 -0.02547 2.24259 A23 2.12771 -0.00164 0.00000 -0.00999 -0.00640 2.12131 A24 2.08425 0.00319 0.00000 0.02227 0.01489 2.09914 A25 2.04694 -0.00111 0.00000 -0.01311 -0.00991 2.03703 A26 2.01912 0.00476 0.00000 0.01108 0.00978 2.02890 A27 2.16176 -0.00087 0.00000 0.00290 0.00355 2.16531 A28 2.08628 -0.00384 0.00000 -0.01757 -0.01760 2.06868 A29 2.14170 -0.00001 0.00000 0.00550 0.00510 2.14679 A30 2.16724 0.00006 0.00000 -0.00610 -0.00650 2.16074 A31 1.97115 -0.00002 0.00000 0.00446 0.00406 1.97522 A32 2.15304 -0.00003 0.00000 0.00055 0.00049 2.15353 A33 2.14889 -0.00002 0.00000 -0.00004 -0.00011 2.14879 A34 1.97923 0.00007 0.00000 0.00072 0.00066 1.97989 D1 -2.92499 0.00364 0.00000 -0.50529 -0.49970 2.85849 D2 -0.69447 0.00513 0.00000 -0.21567 -0.20201 -0.89649 D3 1.69673 -0.00077 0.00000 0.26897 0.26381 1.96054 D4 -2.58597 0.00068 0.00000 0.29132 0.28864 -2.29734 D5 -0.40698 -0.00042 0.00000 0.26949 0.26875 -0.13823 D6 -2.03108 -0.00117 0.00000 0.44114 0.44274 -1.58834 D7 -0.03059 0.00028 0.00000 0.46349 0.46756 0.43697 D8 2.14840 -0.00082 0.00000 0.44167 0.44768 2.59608 D9 0.02118 -0.00407 0.00000 0.16023 0.15853 0.17971 D10 -2.13191 -0.00730 0.00000 0.14664 0.14377 -1.98813 D11 1.83731 -0.00567 0.00000 0.18965 0.18673 2.02404 D12 1.07257 -0.00510 0.00000 -0.22074 -0.22103 0.85154 D13 -1.66662 -0.00577 0.00000 -0.29618 -0.29777 -1.96438 D14 -1.85929 -0.00610 0.00000 -0.34542 -0.34552 -2.20481 D15 1.68471 -0.00676 0.00000 -0.42087 -0.42226 1.26245 D16 -1.87373 0.00251 0.00000 0.17611 0.18111 -1.69262 D17 2.48303 0.00249 0.00000 0.22677 0.22693 2.70996 D18 -0.41245 0.00359 0.00000 0.24571 0.24437 -0.16808 D19 1.05520 0.00346 0.00000 0.30194 0.30709 1.36228 D20 -0.87122 0.00343 0.00000 0.35260 0.35291 -0.51832 D21 2.51648 0.00454 0.00000 0.37154 0.37034 2.88682 D22 -0.13073 0.00010 0.00000 0.07914 0.07660 -0.05413 D23 3.10138 -0.00025 0.00000 0.02260 0.02005 3.12143 D24 -3.02179 -0.00057 0.00000 -0.07706 -0.07451 -3.09631 D25 0.21033 -0.00092 0.00000 -0.13360 -0.13106 0.07926 D26 0.11573 0.00352 0.00000 0.11810 0.11497 0.23070 D27 2.05360 0.00364 0.00000 0.12425 0.12309 2.17669 D28 -1.15183 0.00352 0.00000 0.09267 0.09354 -1.05829 D29 2.86074 0.00467 0.00000 0.19132 0.18985 3.05059 D30 -1.48457 0.00480 0.00000 0.19747 0.19797 -1.28661 D31 1.59318 0.00468 0.00000 0.16589 0.16842 1.76160 D32 2.94144 0.00048 0.00000 0.05269 0.05001 2.99145 D33 -0.27295 0.00077 0.00000 0.07488 0.07220 -0.20075 D34 0.26432 -0.00074 0.00000 -0.05718 -0.05449 0.20983 D35 -2.95007 -0.00045 0.00000 -0.03499 -0.03230 -2.98237 D36 -1.80979 0.00145 0.00000 -0.10536 -0.10704 -1.91684 D37 1.09037 0.00342 0.00000 -0.11110 -0.11524 0.97513 D38 3.12130 -0.00318 0.00000 -0.11882 -0.11772 3.00357 D39 -0.26173 -0.00121 0.00000 -0.12456 -0.12592 -0.38765 D40 0.23829 -0.00192 0.00000 -0.10995 -0.11033 0.12796 D41 3.13846 0.00005 0.00000 -0.11569 -0.11853 3.01993 D42 -1.48181 0.00004 0.00000 0.05737 0.06457 -1.41724 D43 1.46685 -0.00004 0.00000 0.03414 0.03861 1.50546 D44 0.45461 0.00011 0.00000 0.03627 0.03640 0.49102 D45 -2.87991 0.00003 0.00000 0.01305 0.01045 -2.86947 D46 -2.76131 0.00023 0.00000 0.00168 0.00505 -2.75627 D47 0.18735 0.00016 0.00000 -0.02154 -0.02091 0.16644 D48 0.24547 0.00078 0.00000 -0.02662 -0.02642 0.21904 D49 -2.71209 0.00055 0.00000 -0.00671 -0.00426 -2.71635 D50 -3.12652 0.00255 0.00000 -0.03196 -0.03396 3.12270 D51 0.19911 0.00232 0.00000 -0.01205 -0.01180 0.18731 Item Value Threshold Converged? Maximum Force 0.013498 0.000450 NO RMS Force 0.003378 0.000300 NO Maximum Displacement 1.385286 0.001800 NO RMS Displacement 0.257381 0.001200 NO Predicted change in Energy=-6.206028D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.226533 0.542530 -0.503969 2 8 0 -1.525656 -0.816754 -0.246421 3 8 0 -1.796053 1.718443 -1.020940 4 6 0 1.147464 0.938153 0.308838 5 6 0 1.811008 -0.377646 0.094620 6 6 0 0.174010 0.820742 1.425041 7 1 0 -0.091224 1.720727 1.980384 8 6 0 0.813069 -1.488664 0.018208 9 1 0 0.829898 -2.119019 -0.858477 10 6 0 -0.137693 -0.404888 1.944444 11 1 0 -0.747131 -0.505196 2.840224 12 6 0 0.072113 -1.628913 1.143114 13 1 0 -0.520448 -2.508401 1.375179 14 6 0 1.332472 2.014528 -0.459976 15 1 0 2.027580 2.034513 -1.287555 16 1 0 0.829825 2.959629 -0.303314 17 6 0 3.103569 -0.595885 0.339896 18 1 0 3.556338 -1.576555 0.314159 19 1 0 3.808984 0.198193 0.539385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.415436 0.000000 3 O 1.405127 2.664623 0.000000 4 C 2.540283 3.245548 3.322868 0.000000 5 C 3.229812 3.382669 4.318442 1.489129 0.000000 6 C 2.400001 2.892065 3.266472 1.485701 2.426091 7 H 2.974741 3.668115 3.451723 2.222799 3.402611 8 C 2.925474 2.447678 4.262966 2.466927 1.495354 9 H 3.382075 2.760279 4.652755 3.287823 2.214351 10 C 2.842165 2.626017 4.006519 2.476004 2.687011 11 H 3.537115 3.198523 4.577488 3.475725 3.754822 12 C 3.019028 2.267879 4.402041 2.905551 2.385114 13 H 3.652114 2.549843 5.023421 3.974638 3.408172 14 C 2.952493 4.028729 3.192179 1.335622 2.501813 15 H 3.664597 4.673240 3.845927 2.127224 2.788516 16 H 3.179817 4.451134 2.991782 2.135881 3.501210 17 C 4.556082 4.671432 5.586975 2.486078 1.333606 18 H 5.294876 5.168966 6.425542 3.482306 2.128793 19 H 5.153988 5.486893 6.013502 2.772071 2.126339 6 7 8 9 10 6 C 0.000000 7 H 1.090288 0.000000 8 C 2.778656 3.868859 0.000000 9 H 3.779794 4.863255 1.079911 0.000000 10 C 1.367153 2.126427 2.406014 3.425032 0.000000 11 H 2.146941 2.474727 3.371232 4.332647 1.088071 12 C 2.467930 3.456558 1.354289 2.195634 1.477967 13 H 3.401169 4.293720 2.158587 2.638990 2.212539 14 C 2.514050 2.840526 3.573624 4.183013 3.714323 15 H 3.502448 3.907329 3.948776 4.344006 4.591830 16 H 2.827038 2.756535 4.459929 5.108901 4.160347 17 C 3.430261 4.273710 2.479300 2.987577 3.621717 18 H 4.291997 5.191636 2.760586 3.017088 4.204342 19 H 3.792755 4.427890 3.477444 4.024729 4.232512 11 12 13 14 15 11 H 0.000000 12 C 2.194102 0.000000 13 H 2.492101 1.085578 0.000000 14 C 4.643821 4.175292 5.220918 0.000000 15 H 5.584595 4.811725 5.849843 1.080954 0.000000 16 H 4.936966 4.870421 5.877067 1.081856 1.805321 17 C 4.592141 3.301823 4.226467 3.254357 3.274957 18 H 5.103789 3.581862 4.314427 4.294269 4.235847 19 H 5.152359 4.203215 5.173797 3.229692 3.143753 16 17 18 19 16 H 0.000000 17 C 4.269111 0.000000 18 H 5.328425 1.080451 0.000000 19 H 4.148621 1.080725 1.806734 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 16 0 -1.559721 -0.027181 -0.306167 2 8 0 -1.276005 -1.383946 -0.592792 3 8 0 -2.625060 0.886580 -0.239266 4 6 0 0.641257 1.060800 0.345776 5 6 0 1.649278 0.308754 -0.451611 6 6 0 0.102412 0.178569 1.412839 7 1 0 -0.310821 0.640418 2.309870 8 6 0 1.130298 -1.030367 -0.868138 9 1 0 1.140474 -1.267058 -1.921742 10 6 0 0.395787 -1.156719 1.419532 11 1 0 0.119582 -1.795989 2.255559 12 6 0 0.810389 -1.834698 0.173404 13 1 0 0.653234 -2.905505 0.088820 14 6 0 0.222136 2.297531 0.065205 15 1 0 0.621668 2.883744 -0.750387 16 1 0 -0.524521 2.825593 0.643189 17 6 0 2.950546 0.600657 -0.451743 18 1 0 3.699440 -0.021583 -0.920092 19 1 0 3.352389 1.507038 -0.021671 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5944229 1.0135690 0.7935628 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.1049191174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 -0.010761 -0.006738 0.007214 Ang= -1.67 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) = 0.359532074127E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 1.0010 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 16 -0.015338416 -0.002186261 -0.011316271 2 8 -0.020022160 0.004615811 -0.016444447 3 8 -0.004301561 0.002198598 -0.000668624 4 6 -0.003735085 -0.001779783 -0.002945056 5 6 -0.004180513 -0.000643416 0.004934432 6 6 0.015850733 -0.006251994 0.025822233 7 1 -0.000516334 0.002098586 -0.004630244 8 6 0.023640651 -0.006132614 0.009476706 9 1 0.000875362 -0.005321603 0.004006647 10 6 -0.002658830 0.002184237 -0.002752612 11 1 0.002075115 -0.000063898 0.001434034 12 6 0.001558799 0.007006752 -0.000711976 13 1 -0.000973854 0.001168944 -0.000484965 14 6 0.005792071 0.002564480 0.004514622 15 1 0.000004224 0.000068684 0.000048738 16 1 -0.000330680 -0.000243338 -0.000231356 17 6 0.002296265 0.000723013 -0.010356940 18 1 0.000008025 -0.000031415 0.000057162 19 1 -0.000043811 0.000025216 0.000247917 ------------------------------------------------------------------- Cartesian Forces: Max 0.025822233 RMS 0.007400131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025371280 RMS 0.004004081 Search for a saddle point. Step number 43 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00167 0.00447 0.00936 0.01189 0.01574 Eigenvalues --- 0.01758 0.01915 0.01927 0.02239 0.02469 Eigenvalues --- 0.02518 0.02638 0.03458 0.03524 0.04384 Eigenvalues --- 0.04591 0.04624 0.06033 0.06139 0.07812 Eigenvalues --- 0.08451 0.08573 0.08917 0.09700 0.09956 Eigenvalues --- 0.10175 0.10644 0.10913 0.12383 0.14345 Eigenvalues --- 0.15870 0.24497 0.25298 0.26503 0.26840 Eigenvalues --- 0.26924 0.27711 0.27901 0.28060 0.31416 Eigenvalues --- 0.33636 0.35700 0.38182 0.47753 0.51641 Eigenvalues --- 0.53420 0.66191 0.77171 0.793001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D6 D8 D7 A3 1 0.59404 -0.39026 -0.38062 -0.35918 -0.20142 D3 D9 D5 D10 A4 1 -0.13180 -0.12920 -0.12216 -0.12019 0.11999 RFO step: Lambda0=7.666134349D-03 Lambda=-1.01564301D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11266118 RMS(Int)= 0.05925755 Iteration 2 RMS(Cart)= 0.03996299 RMS(Int)= 0.02152448 Iteration 3 RMS(Cart)= 0.01729195 RMS(Int)= 0.01245228 Iteration 4 RMS(Cart)= 0.00201566 RMS(Int)= 0.01237219 Iteration 5 RMS(Cart)= 0.00010719 RMS(Int)= 0.01237180 Iteration 6 RMS(Cart)= 0.00001143 RMS(Int)= 0.01237180 Iteration 7 RMS(Cart)= 0.00000077 RMS(Int)= 0.01237180 Iteration 1 RMS(Cart)= 0.00151940 RMS(Int)= 0.00063841 Iteration 2 RMS(Cart)= 0.00029910 RMS(Int)= 0.00068736 Iteration 3 RMS(Cart)= 0.00006515 RMS(Int)= 0.00070906 Iteration 4 RMS(Cart)= 0.00001404 RMS(Int)= 0.00071415 Iteration 5 RMS(Cart)= 0.00000302 RMS(Int)= 0.00071526 Iteration 6 RMS(Cart)= 0.00000065 RMS(Int)= 0.00071550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67479 -0.00148 0.00000 -0.01418 -0.00792 2.66686 R2 2.65531 0.00383 0.00000 -0.01050 -0.01050 2.64481 R3 4.53534 0.02537 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.02395 0.00000 0.00000 0.00000 4.62544 R5 2.81405 0.00107 0.00000 -0.01309 -0.01198 2.80207 R6 2.80757 0.00171 0.00000 -0.00988 -0.00263 2.80494 R7 2.52396 0.00019 0.00000 0.00110 0.00110 2.52506 R8 2.82581 -0.00074 0.00000 -0.01347 -0.01979 2.80602 R9 2.52015 0.00022 0.00000 0.00215 0.00215 2.52230 R10 2.06035 -0.00050 0.00000 -0.00059 -0.00059 2.05976 R11 2.58354 -0.00475 0.00000 -0.00406 -0.00530 2.57825 R12 2.04074 -0.00013 0.00000 0.00141 0.00141 2.04215 R13 2.55924 -0.00159 0.00000 0.00230 0.01129 2.57053 R14 2.05616 0.00002 0.00000 -0.00105 -0.00105 2.05511 R15 2.79295 -0.00211 0.00000 0.00734 0.01332 2.80628 R16 2.05145 -0.00052 0.00000 -0.00132 -0.00132 2.05012 R17 2.04271 -0.00003 0.00000 -0.00061 -0.00061 2.04210 R18 2.04441 -0.00009 0.00000 -0.00205 -0.00205 2.04236 R19 2.04176 0.00003 0.00000 -0.00014 -0.00014 2.04162 R20 2.04227 0.00004 0.00000 -0.00038 -0.00038 2.04190 A1 2.47343 -0.00197 0.00000 -0.03157 -0.08829 2.38514 A2 1.65931 -0.00012 0.00000 0.04463 0.02782 1.68713 A3 2.02109 0.00358 0.00000 0.24016 0.18908 2.21017 A4 1.65226 0.00147 0.00000 -0.08738 -0.07320 1.57906 A5 1.90732 -0.00051 0.00000 0.01071 0.01771 1.92503 A6 2.17434 0.00032 0.00000 0.00243 -0.00240 2.17194 A7 2.19803 0.00032 0.00000 -0.00699 -0.01187 2.18617 A8 1.94602 0.00109 0.00000 0.02242 0.01841 1.96443 A9 2.15318 -0.00092 0.00000 -0.01309 -0.01140 2.14178 A10 2.13487 0.00013 0.00000 -0.00137 0.00028 2.13515 A11 1.35683 0.00211 0.00000 -0.02940 -0.02689 1.32994 A12 1.94241 -0.00263 0.00000 -0.01269 -0.01952 1.92289 A13 1.63924 0.00035 0.00000 0.01215 0.01673 1.65596 A14 2.06785 -0.00136 0.00000 -0.02172 -0.02624 2.04161 A15 2.10095 0.00013 0.00000 0.01818 0.01449 2.11543 A16 2.08407 0.00124 0.00000 0.01151 0.01850 2.10257 A17 2.02553 -0.00035 0.00000 0.00337 -0.00164 2.02389 A18 1.65826 -0.00242 0.00000 -0.01832 -0.01171 1.64655 A19 1.15433 0.00273 0.00000 0.03279 0.02510 1.17942 A20 2.05417 0.00164 0.00000 0.00393 0.00724 2.06141 A21 1.98190 -0.00123 0.00000 0.01478 0.01349 1.99540 A22 2.24259 -0.00043 0.00000 -0.02106 -0.02294 2.21965 A23 2.12131 -0.00025 0.00000 0.00291 0.00439 2.12570 A24 2.09914 0.00041 0.00000 -0.01538 -0.02047 2.07867 A25 2.03703 0.00024 0.00000 0.00529 0.00872 2.04575 A26 2.02890 0.00235 0.00000 0.00229 0.00805 2.03696 A27 2.16531 -0.00067 0.00000 0.00118 -0.00124 2.16407 A28 2.06868 -0.00146 0.00000 0.00061 -0.00316 2.06552 A29 2.14679 0.00012 0.00000 0.00223 0.00199 2.14878 A30 2.16074 -0.00013 0.00000 -0.00205 -0.00228 2.15846 A31 1.97522 0.00001 0.00000 0.00094 0.00070 1.97592 A32 2.15353 0.00003 0.00000 -0.00064 -0.00065 2.15288 A33 2.14879 -0.00004 0.00000 -0.00037 -0.00038 2.14841 A34 1.97989 0.00001 0.00000 0.00123 0.00122 1.98111 D1 2.85849 0.00173 0.00000 -0.68671 -0.61160 2.24690 D2 -0.89649 0.00668 0.00000 -0.03589 -0.03989 -0.93638 D3 1.96054 -0.00217 0.00000 0.09057 0.07964 2.04018 D4 -2.29734 -0.00281 0.00000 0.05825 0.04471 -2.25262 D5 -0.13823 -0.00213 0.00000 0.07312 0.06722 -0.07101 D6 -1.58834 -0.00097 0.00000 0.42207 0.45128 -1.13706 D7 0.43697 -0.00160 0.00000 0.38975 0.41635 0.85332 D8 2.59608 -0.00093 0.00000 0.40462 0.43885 3.03493 D9 0.17971 -0.00493 0.00000 -0.02473 -0.01534 0.16436 D10 -1.98813 -0.00516 0.00000 -0.01899 -0.01571 -2.00385 D11 2.02404 -0.00520 0.00000 0.00389 0.01032 2.03436 D12 0.85154 -0.00163 0.00000 -0.07564 -0.07663 0.77491 D13 -1.96438 -0.00266 0.00000 -0.10162 -0.10162 -2.06601 D14 -2.20481 -0.00313 0.00000 -0.15026 -0.15236 -2.35717 D15 1.26245 -0.00416 0.00000 -0.17624 -0.17735 1.08510 D16 -1.69262 -0.00085 0.00000 0.07773 0.07179 -1.62083 D17 2.70996 0.00102 0.00000 0.10571 0.10462 2.81458 D18 -0.16808 0.00080 0.00000 0.07013 0.07165 -0.09643 D19 1.36228 0.00068 0.00000 0.15421 0.14887 1.51115 D20 -0.51832 0.00254 0.00000 0.18218 0.18170 -0.33662 D21 2.88682 0.00232 0.00000 0.14661 0.14873 3.03555 D22 -0.05413 0.00081 0.00000 0.05590 0.05615 0.00202 D23 3.12143 0.00047 0.00000 0.01244 0.01270 3.13413 D24 -3.09631 -0.00090 0.00000 -0.03209 -0.03234 -3.12865 D25 0.07926 -0.00124 0.00000 -0.07554 -0.07580 0.00347 D26 0.23070 0.00548 0.00000 0.08928 0.08418 0.31489 D27 2.17669 0.00315 0.00000 0.07006 0.07245 2.24914 D28 -1.05829 0.00290 0.00000 0.04466 0.05041 -1.00788 D29 3.05059 0.00626 0.00000 0.11234 0.10652 -3.12607 D30 -1.28661 0.00393 0.00000 0.09311 0.09479 -1.19182 D31 1.76160 0.00368 0.00000 0.06772 0.07275 1.83434 D32 2.99145 0.00059 0.00000 0.00601 0.00487 2.99631 D33 -0.20075 0.00085 0.00000 0.01152 0.01038 -0.19037 D34 0.20983 -0.00069 0.00000 -0.02660 -0.02546 0.18437 D35 -2.98237 -0.00043 0.00000 -0.02109 -0.01995 -3.00231 D36 -1.91684 0.00113 0.00000 -0.02134 -0.01658 -1.93342 D37 0.97513 0.00306 0.00000 -0.05491 -0.04806 0.92707 D38 3.00357 -0.00152 0.00000 0.00664 0.00561 3.00918 D39 -0.38765 0.00041 0.00000 -0.02693 -0.02587 -0.41352 D40 0.12796 -0.00135 0.00000 -0.02430 -0.02181 0.10615 D41 3.01993 0.00058 0.00000 -0.05787 -0.05329 2.96664 D42 -1.41724 -0.00223 0.00000 -0.01267 -0.00593 -1.42318 D43 1.50546 -0.00123 0.00000 0.00912 0.01422 1.51969 D44 0.49102 -0.00140 0.00000 -0.00345 -0.00376 0.48725 D45 -2.86947 -0.00040 0.00000 0.01834 0.01639 -2.85307 D46 -2.75627 -0.00156 0.00000 -0.03022 -0.02592 -2.78219 D47 0.16644 -0.00056 0.00000 -0.00843 -0.00576 0.16068 D48 0.21904 0.00015 0.00000 -0.01004 -0.00955 0.20949 D49 -2.71635 -0.00087 0.00000 -0.03062 -0.02868 -2.74502 D50 3.12270 0.00192 0.00000 -0.04219 -0.03996 3.08273 D51 0.18731 0.00091 0.00000 -0.06277 -0.05909 0.12822 Item Value Threshold Converged? Maximum Force 0.006144 0.000450 NO RMS Force 0.001998 0.000300 NO Maximum Displacement 0.865820 0.001800 NO RMS Displacement 0.153013 0.001200 NO Predicted change in Energy=-1.001363D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.202232 0.495181 -0.484060 2 8 0 -1.585416 -0.833345 -0.201579 3 8 0 -1.470310 1.442180 -1.479112 4 6 0 1.112054 0.946328 0.355128 5 6 0 1.743948 -0.364232 0.069111 6 6 0 0.146083 0.818736 1.474858 7 1 0 -0.144920 1.737551 1.983924 8 6 0 0.762205 -1.478118 0.051537 9 1 0 0.757927 -2.139624 -0.802990 10 6 0 -0.147610 -0.397001 2.019999 11 1 0 -0.757615 -0.491149 2.915389 12 6 0 0.057227 -1.621994 1.205930 13 1 0 -0.501590 -2.514132 1.468176 14 6 0 1.373262 2.073274 -0.313603 15 1 0 2.076384 2.124314 -1.132616 16 1 0 0.900108 3.020912 -0.098722 17 6 0 3.057458 -0.572027 0.183364 18 1 0 3.513366 -1.548370 0.105148 19 1 0 3.771264 0.227052 0.322959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.411243 0.000000 3 O 1.399572 2.612155 0.000000 4 C 2.502737 3.279253 3.206074 0.000000 5 C 3.118424 3.373131 3.998947 1.482789 0.000000 6 C 2.400000 2.921969 3.424522 1.484309 2.434894 7 H 2.958435 3.668918 3.719748 2.204312 3.413477 8 C 2.835452 2.447678 3.981853 2.468299 1.484881 9 H 3.299415 2.749422 4.272178 3.315078 2.210162 10 C 2.859813 2.681995 4.168441 2.482555 2.717542 11 H 3.567463 3.243123 4.853590 3.480939 3.791468 12 C 2.987430 2.302461 4.351090 2.903928 2.391516 13 H 3.654872 2.605342 5.027656 3.977122 3.409090 14 C 3.025328 4.149068 3.137291 1.336204 2.495058 15 H 3.718067 4.798266 3.628279 2.128607 2.783437 16 H 3.308721 4.587341 3.164925 2.134198 3.492768 17 C 4.441773 4.666128 5.227001 2.473763 1.334743 18 H 5.173020 5.157802 6.024143 3.471643 2.129394 19 H 5.045675 5.485764 5.674337 2.754958 2.126985 6 7 8 9 10 6 C 0.000000 7 H 1.089979 0.000000 8 C 2.771459 3.859731 0.000000 9 H 3.783495 4.859477 1.080659 0.000000 10 C 1.364350 2.134859 2.423102 3.438896 0.000000 11 H 2.146532 2.492013 3.389043 4.340585 1.087517 12 C 2.457108 3.454372 1.360263 2.189676 1.485017 13 H 3.395222 4.297676 2.162722 2.623897 2.216315 14 C 2.505679 2.774206 3.622031 4.285633 3.723038 15 H 3.497072 3.846635 4.013328 4.475282 4.608922 16 H 2.809677 2.660171 4.503650 5.210311 4.155576 17 C 3.475382 4.339515 2.471146 2.952642 3.698151 18 H 4.337959 5.264042 2.752580 2.960868 4.288945 19 H 3.849532 4.514079 3.469252 3.993634 4.315896 11 12 13 14 15 11 H 0.000000 12 C 2.205681 0.000000 13 H 2.500487 1.084878 0.000000 14 C 4.641476 4.206654 5.266318 0.000000 15 H 5.590934 4.855987 5.909759 1.080633 0.000000 16 H 4.916043 4.895828 5.920864 1.080771 1.804564 17 C 4.693110 3.339080 4.253155 3.175077 3.156670 18 H 5.220771 3.627952 4.348610 4.227494 4.133472 19 H 5.267566 4.241778 5.204122 3.092598 2.931027 16 17 18 19 16 H 0.000000 17 C 4.200350 0.000000 18 H 5.267734 1.080377 0.000000 19 H 4.028276 1.080525 1.807229 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 16 0 -1.546397 0.045788 -0.193167 2 8 0 -1.435605 -1.320940 -0.526913 3 8 0 -2.352903 1.124405 -0.573870 4 6 0 0.684351 0.985140 0.443284 5 6 0 1.548947 0.250755 -0.511606 6 6 0 0.168774 0.062564 1.485496 7 1 0 -0.207838 0.514267 2.403200 8 6 0 0.964255 -1.050074 -0.924946 9 1 0 0.896642 -1.265067 -1.981843 10 6 0 0.406523 -1.279406 1.421917 11 1 0 0.140225 -1.947746 2.237454 12 6 0 0.701666 -1.898963 0.104982 13 1 0 0.522303 -2.962060 -0.015903 14 6 0 0.405790 2.289424 0.361511 15 1 0 0.791786 2.927677 -0.420415 16 1 0 -0.231829 2.810969 1.061152 17 6 0 2.840189 0.540559 -0.685527 18 1 0 3.510456 -0.065595 -1.277585 19 1 0 3.305710 1.427235 -0.279780 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4921646 1.0571970 0.8257925 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.6026818268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999253 -0.020214 -0.012730 0.030377 Ang= -4.43 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) = 0.336438695484E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 1.0010 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 16 -0.018766396 -0.000260280 -0.006499168 2 8 -0.018310800 -0.003289232 -0.012497863 3 8 -0.003262988 0.008575167 -0.009617288 4 6 -0.001485358 0.001588019 0.000848974 5 6 0.000625386 -0.001469980 0.003742235 6 6 0.014764572 -0.002191988 0.024535796 7 1 -0.000611183 0.000901478 -0.001886800 8 6 0.016613263 -0.010932064 0.015428408 9 1 0.001268113 -0.004576559 0.003449946 10 6 -0.003463419 -0.002810582 -0.009824929 11 1 0.003083208 -0.000704546 0.001134505 12 6 0.005149613 0.011036473 -0.000739784 13 1 -0.001297214 0.001371199 -0.000919840 14 6 0.002797714 0.002215051 0.002307676 15 1 0.000336577 0.000025936 -0.000123001 16 1 0.000421689 0.000333758 0.000114820 17 6 0.001961631 0.000243302 -0.009848435 18 1 0.000091519 -0.000013431 -0.000145870 19 1 0.000084074 -0.000041722 0.000540617 ------------------------------------------------------------------- Cartesian Forces: Max 0.024535796 RMS 0.007247173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026908819 RMS 0.004489966 Search for a saddle point. Step number 44 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00166 0.00270 0.00928 0.01206 0.01574 Eigenvalues --- 0.01756 0.01894 0.01927 0.02184 0.02234 Eigenvalues --- 0.02486 0.02500 0.03324 0.03508 0.04231 Eigenvalues --- 0.04392 0.04603 0.05045 0.06101 0.07456 Eigenvalues --- 0.08456 0.08566 0.08887 0.09645 0.10012 Eigenvalues --- 0.10358 0.10669 0.10926 0.12546 0.14295 Eigenvalues --- 0.15954 0.24513 0.25321 0.26508 0.26840 Eigenvalues --- 0.26924 0.27711 0.27901 0.28060 0.31464 Eigenvalues --- 0.33601 0.36149 0.37992 0.47649 0.51636 Eigenvalues --- 0.53482 0.65886 0.77189 0.793101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D7 D8 D6 A3 1 0.54715 -0.45959 -0.45761 -0.45461 -0.19107 A1 D15 D9 D11 D14 1 0.14889 0.03451 -0.03331 -0.03104 0.03030 RFO step: Lambda0=5.461750440D-06 Lambda=-1.39914149D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10969045 RMS(Int)= 0.00678693 Iteration 2 RMS(Cart)= 0.01022663 RMS(Int)= 0.00152260 Iteration 3 RMS(Cart)= 0.00007684 RMS(Int)= 0.00152179 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00152179 Iteration 1 RMS(Cart)= 0.00015656 RMS(Int)= 0.00006042 Iteration 2 RMS(Cart)= 0.00003075 RMS(Int)= 0.00006527 Iteration 3 RMS(Cart)= 0.00000655 RMS(Int)= 0.00006746 Iteration 4 RMS(Cart)= 0.00000141 RMS(Int)= 0.00006798 Iteration 5 RMS(Cart)= 0.00000030 RMS(Int)= 0.00006809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66686 0.00622 0.00000 0.01102 0.01170 2.67856 R2 2.64481 0.01326 0.00000 0.01962 0.01962 2.66443 R3 4.53534 0.02691 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.02247 0.00000 0.00000 0.00000 4.62544 R5 2.80207 0.00577 0.00000 0.03974 0.03871 2.84077 R6 2.80494 0.00198 0.00000 -0.00634 -0.00615 2.79878 R7 2.52506 0.00172 0.00000 0.00286 0.00286 2.52792 R8 2.80602 0.00305 0.00000 0.01884 0.01709 2.82311 R9 2.52230 0.00126 0.00000 0.00159 0.00159 2.52389 R10 2.05976 0.00004 0.00000 0.00326 0.00326 2.06302 R11 2.57825 -0.00348 0.00000 -0.00573 -0.00498 2.57327 R12 2.04215 0.00007 0.00000 0.00480 0.00480 2.04695 R13 2.57053 -0.00761 0.00000 -0.02509 -0.02523 2.54530 R14 2.05511 -0.00073 0.00000 0.00090 0.00090 2.05601 R15 2.80628 -0.00699 0.00000 -0.03689 -0.03626 2.77001 R16 2.05012 -0.00068 0.00000 0.00129 0.00129 2.05141 R17 2.04210 0.00031 0.00000 0.00079 0.00079 2.04289 R18 2.04236 0.00013 0.00000 -0.00140 -0.00140 2.04096 R19 2.04162 0.00006 0.00000 -0.00015 -0.00015 2.04147 R20 2.04190 0.00009 0.00000 0.00028 0.00028 2.04218 A1 2.38514 0.00046 0.00000 0.02486 0.02513 2.41028 A2 1.68713 -0.00302 0.00000 -0.00774 -0.01020 1.67693 A3 2.21017 0.00272 0.00000 -0.01472 -0.01454 2.19563 A4 1.57906 0.00465 0.00000 0.13109 0.12696 1.70602 A5 1.92503 -0.00180 0.00000 0.01607 0.01450 1.93953 A6 2.17194 0.00094 0.00000 -0.00877 -0.00857 2.16337 A7 2.18617 0.00087 0.00000 -0.00686 -0.00661 2.17956 A8 1.96443 0.00092 0.00000 0.04407 0.03804 2.00247 A9 2.14178 0.00001 0.00000 -0.01159 -0.00922 2.13256 A10 2.13515 -0.00082 0.00000 -0.01349 -0.01198 2.12317 A11 1.32994 0.00399 0.00000 0.03478 0.03382 1.36376 A12 1.92289 -0.00291 0.00000 -0.05642 -0.05546 1.86743 A13 1.65596 -0.00069 0.00000 0.02469 0.02391 1.67987 A14 2.04161 0.00021 0.00000 0.03558 0.03639 2.07801 A15 2.11543 -0.00193 0.00000 -0.00534 -0.00608 2.10935 A16 2.10257 0.00153 0.00000 -0.02967 -0.02963 2.07294 A17 2.02389 -0.00018 0.00000 -0.08711 -0.09098 1.93291 A18 1.64655 -0.00187 0.00000 0.00957 0.01338 1.65993 A19 1.17942 0.00214 0.00000 0.05445 0.05515 1.23457 A20 2.06141 0.00136 0.00000 0.01186 0.01191 2.07332 A21 1.99540 -0.00151 0.00000 0.01914 0.01923 2.01463 A22 2.21965 0.00013 0.00000 -0.03033 -0.03032 2.18933 A23 2.12570 -0.00121 0.00000 -0.00693 -0.00695 2.11875 A24 2.07867 0.00372 0.00000 0.03295 0.03128 2.10995 A25 2.04575 -0.00180 0.00000 -0.01128 -0.01149 2.03426 A26 2.03696 0.00308 0.00000 0.01692 0.01546 2.05241 A27 2.16407 -0.00114 0.00000 -0.00631 -0.00559 2.15848 A28 2.06552 -0.00181 0.00000 -0.01016 -0.00959 2.05593 A29 2.14878 -0.00023 0.00000 -0.00127 -0.00127 2.14751 A30 2.15846 0.00040 0.00000 0.00030 0.00029 2.15875 A31 1.97592 -0.00017 0.00000 0.00092 0.00091 1.97683 A32 2.15288 0.00001 0.00000 0.00087 0.00083 2.15372 A33 2.14841 0.00010 0.00000 0.00069 0.00066 2.14907 A34 1.98111 -0.00010 0.00000 -0.00097 -0.00101 1.98010 D1 2.24690 0.00330 0.00000 0.02729 0.02907 2.27596 D2 -0.93638 0.00795 0.00000 0.09436 0.09990 -0.83648 D3 2.04018 -0.00414 0.00000 -0.12802 -0.12737 1.91281 D4 -2.25262 -0.00245 0.00000 -0.07383 -0.07481 -2.32743 D5 -0.07101 -0.00212 0.00000 -0.11505 -0.11545 -0.18647 D6 -1.13706 -0.00022 0.00000 -0.06934 -0.06773 -1.20478 D7 0.85332 0.00147 0.00000 -0.01515 -0.01516 0.83817 D8 3.03493 0.00180 0.00000 -0.05637 -0.05581 2.97913 D9 0.16436 -0.00418 0.00000 -0.18109 -0.17992 -0.01556 D10 -2.00385 -0.00452 0.00000 -0.16447 -0.16600 -2.16985 D11 2.03436 -0.00505 0.00000 -0.11377 -0.11725 1.91711 D12 0.77491 -0.00279 0.00000 -0.13456 -0.13594 0.63898 D13 -2.06601 -0.00307 0.00000 -0.19940 -0.20174 -2.26775 D14 -2.35717 -0.00373 0.00000 -0.18410 -0.18457 -2.54174 D15 1.08510 -0.00401 0.00000 -0.24894 -0.25038 0.83472 D16 -1.62083 -0.00173 0.00000 0.01545 0.01749 -1.60334 D17 2.81458 -0.00026 0.00000 0.06702 0.06755 2.88213 D18 -0.09643 0.00043 0.00000 0.06805 0.06796 -0.02847 D19 1.51115 -0.00079 0.00000 0.06547 0.06666 1.57781 D20 -0.33662 0.00068 0.00000 0.11705 0.11672 -0.21990 D21 3.03555 0.00138 0.00000 0.11807 0.11713 -3.13050 D22 0.00202 0.00038 0.00000 0.03089 0.03008 0.03210 D23 3.13413 0.00092 0.00000 0.02414 0.02334 -3.12571 D24 -3.12865 -0.00068 0.00000 -0.02614 -0.02534 3.12921 D25 0.00347 -0.00014 0.00000 -0.03288 -0.03208 -0.02861 D26 0.31489 0.00496 0.00000 0.17020 0.16568 0.48057 D27 2.24914 0.00329 0.00000 0.12573 0.12458 2.37372 D28 -1.00788 0.00312 0.00000 0.12928 0.12978 -0.87810 D29 -3.12607 0.00540 0.00000 0.23507 0.23158 -2.89450 D30 -1.19182 0.00373 0.00000 0.19061 0.19047 -1.00135 D31 1.83434 0.00356 0.00000 0.19416 0.19567 2.03002 D32 2.99631 0.00044 0.00000 0.04165 0.04065 3.03697 D33 -0.19037 0.00076 0.00000 0.05883 0.05783 -0.13254 D34 0.18437 -0.00018 0.00000 -0.03908 -0.03808 0.14629 D35 -3.00231 0.00015 0.00000 -0.02190 -0.02090 -3.02321 D36 -1.93342 0.00206 0.00000 0.00394 0.00253 -1.93089 D37 0.92707 0.00478 0.00000 0.06361 0.06151 0.98858 D38 3.00918 -0.00230 0.00000 -0.05193 -0.05131 2.95788 D39 -0.41352 0.00042 0.00000 0.00774 0.00767 -0.40584 D40 0.10615 -0.00139 0.00000 -0.05951 -0.05953 0.04662 D41 2.96664 0.00134 0.00000 0.00016 -0.00055 2.96609 D42 -1.42318 -0.00181 0.00000 0.04502 0.04689 -1.37628 D43 1.51969 -0.00118 0.00000 0.04670 0.04763 1.56731 D44 0.48725 -0.00088 0.00000 -0.04075 -0.04073 0.44652 D45 -2.85307 -0.00025 0.00000 -0.03907 -0.04000 -2.89307 D46 -2.78219 -0.00098 0.00000 -0.03304 -0.03149 -2.81368 D47 0.16068 -0.00036 0.00000 -0.03136 -0.03076 0.12991 D48 0.20949 -0.00001 0.00000 -0.02179 -0.02194 0.18755 D49 -2.74502 -0.00063 0.00000 -0.02360 -0.02289 -2.76791 D50 3.08273 0.00263 0.00000 0.03544 0.03460 3.11733 D51 0.12822 0.00201 0.00000 0.03363 0.03365 0.16187 Item Value Threshold Converged? Maximum Force 0.013265 0.000450 NO RMS Force 0.002829 0.000300 NO Maximum Displacement 0.443097 0.001800 NO RMS Displacement 0.114182 0.001200 NO Predicted change in Energy=-1.105527D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.244782 0.520243 -0.536261 2 8 0 -1.501145 -0.859056 -0.333949 3 8 0 -1.534427 1.511752 -1.495945 4 6 0 1.095174 0.944378 0.378540 5 6 0 1.726406 -0.387699 0.083676 6 6 0 0.074325 0.826963 1.445122 7 1 0 -0.289155 1.733238 1.933345 8 6 0 0.793662 -1.552118 0.160678 9 1 0 0.835906 -2.306618 -0.615377 10 6 0 -0.215599 -0.380198 2.004562 11 1 0 -0.833519 -0.457695 2.896694 12 6 0 0.054632 -1.627871 1.284188 13 1 0 -0.493286 -2.515247 1.585499 14 6 0 1.451298 2.088081 -0.216945 15 1 0 2.209354 2.141160 -0.985845 16 1 0 1.004525 3.045199 0.008409 17 6 0 3.050954 -0.552674 0.037432 18 1 0 3.526562 -1.515575 -0.079464 19 1 0 3.750706 0.269272 0.088482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.417434 0.000000 3 O 1.409956 2.640469 0.000000 4 C 2.547969 3.240507 3.278781 0.000000 5 C 3.168066 3.288416 4.090984 1.503272 0.000000 6 C 2.400000 2.913737 3.421534 1.481052 2.461363 7 H 2.912651 3.650963 3.655104 2.226226 3.461522 8 C 2.989257 2.447678 4.189475 2.524058 1.493926 9 H 3.510935 2.763411 4.579719 3.409408 2.227985 10 C 2.885446 2.711193 4.191937 2.473171 2.731528 11 H 3.593144 3.323232 4.864696 3.467962 3.804101 12 C 3.101114 2.372738 4.484583 2.918800 2.402933 13 H 3.778996 2.728191 5.176484 3.993614 3.421836 14 C 3.135111 4.173275 3.298870 1.337715 2.509092 15 H 3.841946 4.816022 3.830437 2.129608 2.787874 16 H 3.425121 4.651753 3.325781 2.135103 3.508784 17 C 4.464709 4.577488 5.257263 2.486483 1.335583 18 H 5.207585 5.076772 6.065042 3.488952 2.130559 19 H 5.040653 5.388275 5.655686 2.755313 2.128244 6 7 8 9 10 6 C 0.000000 7 H 1.091702 0.000000 8 C 2.797726 3.886953 0.000000 9 H 3.826877 4.907359 1.083197 0.000000 10 C 1.361715 2.115914 2.406639 3.417724 0.000000 11 H 2.140464 2.454498 3.366194 4.305826 1.087993 12 C 2.460182 3.440443 1.346914 2.163200 1.465828 13 H 3.392971 4.267586 2.148014 2.579560 2.193435 14 C 2.499788 2.789057 3.718351 4.455427 3.715648 15 H 3.492143 3.864015 4.118131 4.669725 4.602193 16 H 2.801784 2.664626 4.604669 5.390685 4.148094 17 C 3.570057 4.469475 2.471730 2.899813 3.817030 18 H 4.441823 5.400545 2.743674 2.855273 4.431255 19 H 3.958190 4.676236 3.473728 3.953060 4.452499 11 12 13 14 15 11 H 0.000000 12 C 2.181352 0.000000 13 H 2.463435 1.085558 0.000000 14 C 4.625592 4.244099 5.312328 0.000000 15 H 5.575592 4.899130 5.966422 1.081052 0.000000 16 H 4.898047 4.936345 5.970696 1.080031 1.804838 17 C 4.824264 3.418830 4.337031 3.097934 3.002020 18 H 5.383951 3.731817 4.464372 4.160764 3.991024 19 H 5.424910 4.323173 5.292076 2.947648 2.652151 16 17 18 19 16 H 0.000000 17 C 4.139252 0.000000 18 H 5.212395 1.080299 0.000000 19 H 3.905597 1.080673 1.806690 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 16 0 -1.591685 0.025961 -0.233024 2 8 0 -1.338475 -1.301710 -0.659983 3 8 0 -2.440924 1.096301 -0.581080 4 6 0 0.662638 0.982775 0.470310 5 6 0 1.558971 0.243387 -0.483483 6 6 0 0.087272 0.066243 1.481468 7 1 0 -0.378655 0.487118 2.374547 8 6 0 1.097044 -1.132963 -0.835757 9 1 0 1.141143 -1.449107 -1.870853 10 6 0 0.361478 -1.267247 1.451779 11 1 0 0.087353 -1.920773 2.277302 12 6 0 0.780507 -1.921915 0.209009 13 1 0 0.646923 -2.996536 0.132978 14 6 0 0.457387 2.304056 0.430683 15 1 0 0.901941 2.947528 -0.315634 16 1 0 -0.176561 2.832961 1.126985 17 6 0 2.795041 0.661923 -0.767634 18 1 0 3.488615 0.098833 -1.375032 19 1 0 3.189372 1.610329 -0.431654 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4516735 1.0287508 0.8080872 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 345.6754549251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 0.001342 0.008774 -0.009565 Ang= 1.50 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) = 0.229483001042E-01 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 1.0007 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 16 -0.018705184 0.000093666 -0.010835964 2 8 -0.011385387 0.002945604 -0.014264052 3 8 -0.000268511 -0.000376091 -0.000949251 4 6 0.002274323 -0.009658130 0.000691426 5 6 -0.006135005 0.003235551 0.001587703 6 6 0.013061894 -0.001423200 0.021576236 7 1 0.002028695 0.002320314 -0.004092843 8 6 0.022727569 0.000345299 0.003589894 9 1 0.002694538 -0.001569043 0.002134294 10 6 -0.004029546 0.000747423 0.000946169 11 1 0.000711429 0.000285685 0.001360864 12 6 -0.003131418 0.003756950 0.004349944 13 1 -0.000986485 -0.000226075 -0.000589801 14 6 0.000963733 -0.001139036 0.001046156 15 1 -0.000005170 0.000150290 -0.000013186 16 1 0.000238401 0.000297320 0.000362265 17 6 -0.000371867 0.000384375 -0.007297862 18 1 0.000075515 -0.000025061 -0.000111152 19 1 0.000242475 -0.000145843 0.000509156 ------------------------------------------------------------------- Cartesian Forces: Max 0.022727569 RMS 0.006338227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022402215 RMS 0.003450076 Search for a saddle point. Step number 45 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00170 0.00280 0.00955 0.01213 0.01558 Eigenvalues --- 0.01697 0.01758 0.01926 0.01973 0.02230 Eigenvalues --- 0.02464 0.02514 0.03243 0.03612 0.04292 Eigenvalues --- 0.04407 0.04606 0.04976 0.06210 0.07495 Eigenvalues --- 0.08462 0.08596 0.09014 0.09829 0.10026 Eigenvalues --- 0.10560 0.10802 0.11037 0.12871 0.14298 Eigenvalues --- 0.16044 0.24541 0.25347 0.26525 0.26840 Eigenvalues --- 0.26924 0.27728 0.27901 0.28062 0.31533 Eigenvalues --- 0.33828 0.36679 0.38556 0.47640 0.51776 Eigenvalues --- 0.53647 0.66211 0.77231 0.793551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D7 D8 D6 A3 1 0.54349 -0.45799 -0.45403 -0.45025 -0.16576 A1 D15 D14 D13 D30 1 0.15425 0.06913 0.05573 0.05550 -0.05477 RFO step: Lambda0=6.984391791D-04 Lambda=-1.23580843D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09694965 RMS(Int)= 0.02339966 Iteration 2 RMS(Cart)= 0.01997210 RMS(Int)= 0.00272485 Iteration 3 RMS(Cart)= 0.00080765 RMS(Int)= 0.00259568 Iteration 4 RMS(Cart)= 0.00000146 RMS(Int)= 0.00259568 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00259568 Iteration 1 RMS(Cart)= 0.00014295 RMS(Int)= 0.00005775 Iteration 2 RMS(Cart)= 0.00003029 RMS(Int)= 0.00006251 Iteration 3 RMS(Cart)= 0.00000666 RMS(Int)= 0.00006471 Iteration 4 RMS(Cart)= 0.00000147 RMS(Int)= 0.00006524 Iteration 5 RMS(Cart)= 0.00000032 RMS(Int)= 0.00006536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67856 -0.00158 0.00000 -0.01203 -0.00972 2.66884 R2 2.66443 0.00044 0.00000 -0.00648 -0.00648 2.65795 R3 4.53534 0.02240 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.01801 0.00000 0.00000 0.00000 4.62544 R5 2.84077 -0.00749 0.00000 -0.04140 -0.04088 2.79989 R6 2.79878 0.00082 0.00000 0.00206 0.00358 2.80237 R7 2.52792 -0.00089 0.00000 0.00400 0.00400 2.53192 R8 2.82311 -0.00565 0.00000 -0.03388 -0.03581 2.78730 R9 2.52389 0.00016 0.00000 0.00417 0.00417 2.52806 R10 2.06302 -0.00058 0.00000 -0.00118 -0.00118 2.06184 R11 2.57327 -0.00105 0.00000 -0.00302 -0.00438 2.56889 R12 2.04695 -0.00033 0.00000 0.00548 0.00548 2.05243 R13 2.54530 0.00713 0.00000 0.01633 0.01621 2.56151 R14 2.05601 0.00069 0.00000 0.00093 0.00093 2.05694 R15 2.77001 0.00007 0.00000 -0.00170 -0.00306 2.76696 R16 2.05141 0.00052 0.00000 0.00252 0.00252 2.05393 R17 2.04289 0.00001 0.00000 -0.00055 -0.00055 2.04234 R18 2.04096 0.00024 0.00000 0.00178 0.00178 2.04275 R19 2.04147 0.00007 0.00000 0.00055 0.00055 2.04202 R20 2.04218 0.00007 0.00000 -0.00025 -0.00025 2.04193 A1 2.41028 -0.00109 0.00000 -0.00452 -0.00567 2.40460 A2 1.67693 -0.00036 0.00000 0.08272 0.07650 1.75343 A3 2.19563 0.00132 0.00000 -0.07490 -0.07492 2.12071 A4 1.70602 -0.00026 0.00000 0.05710 0.04574 1.75176 A5 1.93953 0.00337 0.00000 0.04843 0.04942 1.98895 A6 2.16337 -0.00207 0.00000 -0.01785 -0.01832 2.14505 A7 2.17956 -0.00132 0.00000 -0.03096 -0.03146 2.14810 A8 2.00247 0.00004 0.00000 -0.00531 -0.01233 1.99014 A9 2.13256 0.00009 0.00000 0.01517 0.01865 2.15121 A10 2.12317 -0.00005 0.00000 0.00076 0.00333 2.12650 A11 1.36376 0.00014 0.00000 0.00690 0.00587 1.36962 A12 1.86743 -0.00189 0.00000 -0.05278 -0.04958 1.81785 A13 1.67987 0.00118 0.00000 0.00156 -0.00152 1.67835 A14 2.07801 -0.00146 0.00000 -0.05213 -0.05273 2.02527 A15 2.10935 0.00000 0.00000 0.01494 0.01491 2.12426 A16 2.07294 0.00152 0.00000 0.04597 0.04587 2.11881 A17 1.93291 0.00020 0.00000 -0.04621 -0.05514 1.87776 A18 1.65993 -0.00161 0.00000 -0.01771 -0.01405 1.64588 A19 1.23457 0.00205 0.00000 0.06092 0.06228 1.29685 A20 2.07332 -0.00120 0.00000 -0.03136 -0.03101 2.04231 A21 2.01463 0.00044 0.00000 0.05408 0.05460 2.06923 A22 2.18933 0.00076 0.00000 -0.02180 -0.02256 2.16677 A23 2.11875 0.00098 0.00000 0.01045 0.01172 2.13047 A24 2.10995 -0.00263 0.00000 -0.03234 -0.03491 2.07504 A25 2.03426 0.00192 0.00000 0.02662 0.02741 2.06167 A26 2.05241 0.00045 0.00000 0.01981 0.01951 2.07192 A27 2.15848 -0.00050 0.00000 -0.02009 -0.02030 2.13818 A28 2.05593 0.00021 0.00000 0.00634 0.00608 2.06200 A29 2.14751 0.00019 0.00000 0.00328 0.00328 2.15079 A30 2.15875 -0.00006 0.00000 -0.00189 -0.00189 2.15686 A31 1.97683 -0.00012 0.00000 -0.00134 -0.00134 1.97549 A32 2.15372 -0.00009 0.00000 -0.00118 -0.00123 2.15249 A33 2.14907 0.00030 0.00000 0.00383 0.00378 2.15285 A34 1.98010 -0.00020 0.00000 -0.00223 -0.00228 1.97783 D1 2.27596 -0.00070 0.00000 0.29172 0.29786 2.57383 D2 -0.83648 0.00470 0.00000 0.15432 0.16164 -0.67484 D3 1.91281 -0.00415 0.00000 -0.17022 -0.17334 1.73947 D4 -2.32743 -0.00549 0.00000 -0.21905 -0.22235 -2.54978 D5 -0.18647 -0.00394 0.00000 -0.18524 -0.18885 -0.37532 D6 -1.20478 0.00034 0.00000 -0.28452 -0.28168 -1.48647 D7 0.83817 -0.00100 0.00000 -0.33336 -0.33070 0.50747 D8 2.97913 0.00055 0.00000 -0.29954 -0.29720 2.68193 D9 -0.01556 -0.00330 0.00000 -0.28006 -0.27726 -0.29282 D10 -2.16985 -0.00120 0.00000 -0.21912 -0.21933 -2.38918 D11 1.91711 -0.00231 0.00000 -0.19365 -0.19259 1.72451 D12 0.63898 -0.00072 0.00000 -0.09499 -0.09581 0.54317 D13 -2.26775 -0.00109 0.00000 -0.14397 -0.14618 -2.41393 D14 -2.54174 -0.00111 0.00000 -0.10569 -0.10528 -2.64702 D15 0.83472 -0.00148 0.00000 -0.15467 -0.15566 0.67906 D16 -1.60334 -0.00123 0.00000 0.00678 0.01147 -1.59187 D17 2.88213 0.00074 0.00000 0.05918 0.05929 2.94142 D18 -0.02847 0.00025 0.00000 0.00963 0.01017 -0.01830 D19 1.57781 -0.00082 0.00000 0.01722 0.02060 1.59842 D20 -0.21990 0.00115 0.00000 0.06962 0.06843 -0.15148 D21 -3.13050 0.00066 0.00000 0.02007 0.01930 -3.11120 D22 0.03210 0.00016 0.00000 0.01285 0.01192 0.04402 D23 -3.12571 0.00057 0.00000 0.01779 0.01686 -3.10886 D24 3.12921 -0.00018 0.00000 0.00248 0.00340 3.13261 D25 -0.02861 0.00023 0.00000 0.00741 0.00834 -0.02027 D26 0.48057 0.00515 0.00000 0.20070 0.19507 0.67564 D27 2.37372 0.00253 0.00000 0.12710 0.12534 2.49906 D28 -0.87810 0.00260 0.00000 0.13434 0.13410 -0.74400 D29 -2.89450 0.00555 0.00000 0.25154 0.24697 -2.64753 D30 -1.00135 0.00293 0.00000 0.17794 0.17724 -0.82411 D31 2.03002 0.00300 0.00000 0.18518 0.18600 2.21602 D32 3.03697 0.00030 0.00000 0.02800 0.02833 3.06529 D33 -0.13254 0.00066 0.00000 0.04748 0.04781 -0.08473 D34 0.14629 -0.00012 0.00000 -0.02373 -0.02405 0.12224 D35 -3.02321 0.00024 0.00000 -0.00424 -0.00457 -3.02778 D36 -1.93089 0.00044 0.00000 0.02579 0.02381 -1.90708 D37 0.98858 0.00214 0.00000 0.05473 0.05099 1.03957 D38 2.95788 -0.00041 0.00000 0.01677 0.01779 2.97567 D39 -0.40584 0.00128 0.00000 0.04570 0.04498 -0.36086 D40 0.04662 -0.00051 0.00000 -0.01992 -0.02098 0.02564 D41 2.96609 0.00118 0.00000 0.00902 0.00620 2.97229 D42 -1.37628 -0.00235 0.00000 -0.02719 -0.02243 -1.39871 D43 1.56731 -0.00140 0.00000 0.01006 0.01310 1.58041 D44 0.44652 -0.00141 0.00000 -0.06800 -0.06858 0.37794 D45 -2.89307 -0.00045 0.00000 -0.03076 -0.03305 -2.92612 D46 -2.81368 -0.00148 0.00000 -0.06041 -0.05923 -2.87291 D47 0.12991 -0.00052 0.00000 -0.02317 -0.02370 0.10621 D48 0.18755 -0.00028 0.00000 -0.00600 -0.00616 0.18139 D49 -2.76791 -0.00109 0.00000 -0.03781 -0.03696 -2.80488 D50 3.11733 0.00126 0.00000 0.02006 0.01842 3.13576 D51 0.16187 0.00044 0.00000 -0.01175 -0.01238 0.14949 Item Value Threshold Converged? Maximum Force 0.007981 0.000450 NO RMS Force 0.001942 0.000300 NO Maximum Displacement 0.435372 0.001800 NO RMS Displacement 0.108231 0.001200 NO Predicted change in Energy=-1.023215D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.225062 0.503066 -0.571176 2 8 0 -1.364285 -0.902330 -0.564338 3 8 0 -1.694952 1.592575 -1.326488 4 6 0 1.101823 0.902320 0.410149 5 6 0 1.741354 -0.399320 0.106849 6 6 0 0.040102 0.825551 1.442617 7 1 0 -0.318234 1.779304 1.833003 8 6 0 0.844123 -1.559771 0.261395 9 1 0 0.959487 -2.370972 -0.451523 10 6 0 -0.307608 -0.353162 2.023735 11 1 0 -0.973134 -0.399279 2.883823 12 6 0 0.021864 -1.604260 1.338087 13 1 0 -0.518297 -2.503106 1.623812 14 6 0 1.489661 2.053190 -0.155740 15 1 0 2.268640 2.113012 -0.902502 16 1 0 1.050610 3.012663 0.079107 17 6 0 3.058907 -0.545014 -0.073453 18 1 0 3.534809 -1.502945 -0.226942 19 1 0 3.751785 0.284013 -0.087576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.412292 0.000000 3 O 1.406529 2.629594 0.000000 4 C 2.556716 3.207503 3.363676 0.000000 5 C 3.173900 3.216909 4.222594 1.481639 0.000000 6 C 2.400000 2.997623 3.356588 1.482949 2.485728 7 H 2.869006 3.746015 3.451464 2.193212 3.459467 8 C 3.038091 2.447678 4.348053 2.480006 1.474976 9 H 3.612016 2.751282 4.849878 3.387798 2.193286 10 C 2.882432 2.848908 4.115169 2.483222 2.806212 11 H 3.579764 3.506548 4.713303 3.481188 3.883301 12 C 3.104985 2.456285 4.501908 2.882763 2.434024 13 H 3.788741 2.840102 5.182991 3.961652 3.439929 14 C 3.153601 4.128809 3.424118 1.339833 2.479337 15 H 3.861044 4.733369 4.020035 2.133141 2.758375 16 H 3.449584 4.644665 3.395653 2.136764 3.481311 17 C 4.438310 4.464669 5.360836 2.481698 1.337790 18 H 5.176770 4.947292 6.175892 3.480029 2.132109 19 H 5.005084 5.273413 5.737089 2.766285 2.132271 6 7 8 9 10 6 C 0.000000 7 H 1.091078 0.000000 8 C 2.780557 3.869167 0.000000 9 H 3.827635 4.906773 1.086097 0.000000 10 C 1.359398 2.141005 2.426569 3.435694 0.000000 11 H 2.145677 2.505861 3.395040 4.329796 1.088486 12 C 2.432127 3.436439 1.355491 2.160946 1.464211 13 H 3.380029 4.292181 2.145285 2.551141 2.196949 14 C 2.482553 2.701592 3.693808 4.465622 3.710906 15 H 3.481885 3.779718 4.107705 4.692906 4.613235 16 H 2.768348 2.543828 4.580723 5.410489 4.117659 17 C 3.645559 4.521295 2.459090 2.807957 3.970948 18 H 4.519104 5.464657 2.735232 2.726938 4.599100 19 H 4.051092 4.742317 3.460610 3.870185 4.619773 11 12 13 14 15 11 H 0.000000 12 C 2.198022 0.000000 13 H 2.494112 1.086893 0.000000 14 C 4.617241 4.214605 5.287583 0.000000 15 H 5.581842 4.887367 5.954647 1.080759 0.000000 16 H 4.858325 4.894827 5.938964 1.080975 1.804585 17 C 5.002407 3.512560 4.417150 3.036441 2.894296 18 H 5.587172 3.847124 4.566539 4.102901 3.890335 19 H 5.623252 4.417059 5.378706 2.872601 2.491798 16 17 18 19 16 H 0.000000 17 C 4.088227 0.000000 18 H 5.162909 1.080589 0.000000 19 H 3.843132 1.080540 1.805470 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 16 0 -1.570976 0.038334 -0.312314 2 8 0 -1.252855 -1.202611 -0.906807 3 8 0 -2.544983 1.042817 -0.456005 4 6 0 0.684719 0.945409 0.478795 5 6 0 1.595668 0.215288 -0.433537 6 6 0 0.019834 0.081563 1.484198 7 1 0 -0.502116 0.599339 2.290379 8 6 0 1.186299 -1.175593 -0.704504 9 1 0 1.355527 -1.552923 -1.708790 10 6 0 0.230979 -1.260733 1.524476 11 1 0 -0.129244 -1.878013 2.345455 12 6 0 0.741080 -1.932846 0.327825 13 1 0 0.609493 -3.008844 0.248772 14 6 0 0.522966 2.274735 0.435425 15 1 0 1.012575 2.907563 -0.291109 16 1 0 -0.116032 2.821732 1.114383 17 6 0 2.792425 0.683814 -0.804936 18 1 0 3.486331 0.123207 -1.414761 19 1 0 3.157976 1.663121 -0.531264 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4518733 1.0028349 0.8079855 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 345.0453514178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 0.000985 0.012680 0.002073 Ang= 1.48 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) = 0.142130678396E-01 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 1.0004 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 16 -0.015417247 0.000093744 -0.011796492 2 8 -0.007601926 -0.001631103 -0.010508200 3 8 -0.001156465 0.003522430 -0.001846244 4 6 0.001611133 0.003925890 0.003141252 5 6 0.000557669 -0.000942300 0.002309041 6 6 0.010440327 0.002730499 0.016282851 7 1 0.000221525 0.000217239 0.000566530 8 6 0.008400963 -0.010009491 0.010104300 9 1 0.000435822 -0.002276915 0.002199421 10 6 -0.001468650 -0.000418282 -0.004530505 11 1 0.001490437 -0.000452335 0.000106702 12 6 0.002409812 0.002653819 -0.000654817 13 1 -0.000565430 0.000617900 -0.000302468 14 6 0.000190992 0.001491856 0.000245327 15 1 0.000016172 0.000224462 0.000061593 16 1 0.000213051 0.000057389 -0.000204395 17 6 0.000166710 0.000207463 -0.005136837 18 1 -0.000043305 0.000027550 -0.000134899 19 1 0.000098410 -0.000039817 0.000097841 ------------------------------------------------------------------- Cartesian Forces: Max 0.016282851 RMS 0.004835363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020433580 RMS 0.002923973 Search for a saddle point. Step number 46 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00269 0.00441 0.00954 0.01214 0.01578 Eigenvalues --- 0.01721 0.01760 0.01926 0.01986 0.02235 Eigenvalues --- 0.02509 0.02524 0.03404 0.03722 0.04389 Eigenvalues --- 0.04607 0.04819 0.05135 0.06281 0.07658 Eigenvalues --- 0.08466 0.08612 0.09153 0.09916 0.10133 Eigenvalues --- 0.10594 0.10854 0.11267 0.13092 0.14326 Eigenvalues --- 0.16077 0.24557 0.25359 0.26540 0.26840 Eigenvalues --- 0.26924 0.27738 0.27902 0.28064 0.31531 Eigenvalues --- 0.34077 0.36949 0.39221 0.47714 0.51867 Eigenvalues --- 0.53764 0.66792 0.77255 0.794041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D6 D8 D7 A3 1 0.57371 -0.44051 -0.43974 -0.42956 -0.17732 A1 D15 D20 D14 D21 1 0.12559 0.07064 -0.07000 0.06426 -0.06124 RFO step: Lambda0=2.290559853D-04 Lambda=-7.45541567D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10696305 RMS(Int)= 0.00712839 Iteration 2 RMS(Cart)= 0.00971760 RMS(Int)= 0.00306207 Iteration 3 RMS(Cart)= 0.00007103 RMS(Int)= 0.00306152 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00306152 Iteration 1 RMS(Cart)= 0.00048621 RMS(Int)= 0.00020104 Iteration 2 RMS(Cart)= 0.00010551 RMS(Int)= 0.00021755 Iteration 3 RMS(Cart)= 0.00002308 RMS(Int)= 0.00022513 Iteration 4 RMS(Cart)= 0.00000505 RMS(Int)= 0.00022695 Iteration 5 RMS(Cart)= 0.00000111 RMS(Int)= 0.00022736 Iteration 6 RMS(Cart)= 0.00000024 RMS(Int)= 0.00022745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66884 0.00504 0.00000 0.01587 0.01817 2.68701 R2 2.65795 0.00411 0.00000 0.00178 0.00178 2.65973 R3 4.53534 0.02043 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.01392 0.00000 0.00000 0.00000 4.62544 R5 2.79989 0.00560 0.00000 0.01326 0.01230 2.81219 R6 2.80237 0.00041 0.00000 -0.00280 -0.00166 2.80071 R7 2.53192 0.00160 0.00000 0.00476 0.00476 2.53668 R8 2.78730 0.00460 0.00000 0.00479 0.00205 2.78935 R9 2.52806 0.00089 0.00000 0.00408 0.00408 2.53214 R10 2.06184 0.00032 0.00000 0.00258 0.00258 2.06442 R11 2.56889 -0.00035 0.00000 -0.00215 -0.00259 2.56630 R12 2.05243 0.00030 0.00000 0.00328 0.00328 2.05571 R13 2.56151 -0.00341 0.00000 -0.00894 -0.00825 2.55326 R14 2.05694 -0.00081 0.00000 0.00020 0.00020 2.05714 R15 2.76696 -0.00083 0.00000 -0.02446 -0.02449 2.74247 R16 2.05393 -0.00031 0.00000 0.00054 0.00054 2.05447 R17 2.04234 -0.00002 0.00000 0.00013 0.00013 2.04247 R18 2.04275 -0.00008 0.00000 -0.00095 -0.00095 2.04180 R19 2.04202 -0.00002 0.00000 -0.00001 -0.00001 2.04200 R20 2.04193 0.00003 0.00000 -0.00021 -0.00021 2.04172 A1 2.40460 0.00180 0.00000 -0.01883 -0.03127 2.37333 A2 1.75343 -0.00229 0.00000 0.01112 0.00259 1.75601 A3 2.12071 0.00072 0.00000 0.03342 0.01735 2.13807 A4 1.75176 0.00293 0.00000 0.08705 0.08278 1.83454 A5 1.98895 -0.00187 0.00000 0.01678 0.01624 2.00519 A6 2.14505 0.00163 0.00000 -0.00624 -0.00600 2.13905 A7 2.14810 0.00025 0.00000 -0.01020 -0.00988 2.13823 A8 1.99014 0.00186 0.00000 0.02992 0.02289 2.01303 A9 2.15121 -0.00088 0.00000 -0.00518 -0.00220 2.14902 A10 2.12650 -0.00090 0.00000 -0.01438 -0.01204 2.11445 A11 1.36962 0.00184 0.00000 0.01811 0.01724 1.38687 A12 1.81785 -0.00032 0.00000 -0.01650 -0.01658 1.80127 A13 1.67835 -0.00105 0.00000 0.00139 0.00210 1.68045 A14 2.02527 0.00066 0.00000 0.01875 0.01825 2.04352 A15 2.12426 -0.00119 0.00000 -0.00369 -0.00404 2.12022 A16 2.11881 0.00043 0.00000 -0.01502 -0.01420 2.10462 A17 1.87776 -0.00166 0.00000 -0.11179 -0.11585 1.76192 A18 1.64588 -0.00066 0.00000 0.03079 0.03570 1.68158 A19 1.29685 0.00191 0.00000 0.06266 0.06161 1.35846 A20 2.04231 0.00141 0.00000 -0.00257 -0.00144 2.04087 A21 2.06923 -0.00190 0.00000 0.02368 0.02399 2.09323 A22 2.16677 0.00051 0.00000 -0.02008 -0.02140 2.14537 A23 2.13047 -0.00118 0.00000 -0.00432 -0.00358 2.12689 A24 2.07504 0.00345 0.00000 0.02391 0.02096 2.09600 A25 2.06167 -0.00202 0.00000 -0.01038 -0.00960 2.05206 A26 2.07192 0.00079 0.00000 0.00885 0.00790 2.07982 A27 2.13818 -0.00006 0.00000 -0.00443 -0.00393 2.13425 A28 2.06200 -0.00070 0.00000 -0.00247 -0.00225 2.05975 A29 2.15079 0.00010 0.00000 0.00171 0.00170 2.15249 A30 2.15686 0.00025 0.00000 0.00341 0.00341 2.16027 A31 1.97549 -0.00034 0.00000 -0.00508 -0.00508 1.97041 A32 2.15249 -0.00008 0.00000 -0.00069 -0.00070 2.15178 A33 2.15285 0.00013 0.00000 0.00339 0.00338 2.15623 A34 1.97783 -0.00005 0.00000 -0.00264 -0.00265 1.97518 D1 2.57383 0.00201 0.00000 -0.17648 -0.16446 2.40937 D2 -0.67484 0.00462 0.00000 0.13507 0.13981 -0.53503 D3 1.73947 -0.00210 0.00000 -0.14041 -0.14117 1.59830 D4 -2.54978 -0.00105 0.00000 -0.11580 -0.11754 -2.66732 D5 -0.37532 -0.00108 0.00000 -0.13645 -0.13688 -0.51220 D6 -1.48647 0.00008 0.00000 0.10116 0.10531 -1.38116 D7 0.50747 0.00114 0.00000 0.12576 0.12894 0.63640 D8 2.68193 0.00110 0.00000 0.10511 0.10960 2.79153 D9 -0.29282 -0.00210 0.00000 -0.20684 -0.20331 -0.49613 D10 -2.38918 -0.00290 0.00000 -0.18641 -0.18494 -2.57412 D11 1.72451 -0.00343 0.00000 -0.15025 -0.15124 1.57328 D12 0.54317 -0.00138 0.00000 -0.13622 -0.13788 0.40529 D13 -2.41393 -0.00180 0.00000 -0.19665 -0.19950 -2.61342 D14 -2.64702 -0.00109 0.00000 -0.12871 -0.12923 -2.77626 D15 0.67906 -0.00151 0.00000 -0.18913 -0.19085 0.48822 D16 -1.59187 0.00013 0.00000 0.03438 0.03502 -1.55686 D17 2.94142 -0.00028 0.00000 0.04676 0.04750 2.98892 D18 -0.01830 0.00025 0.00000 0.04796 0.04885 0.03055 D19 1.59842 -0.00021 0.00000 0.02673 0.02625 1.62467 D20 -0.15148 -0.00062 0.00000 0.03910 0.03874 -0.11274 D21 -3.11120 -0.00009 0.00000 0.04031 0.04009 -3.07111 D22 0.04402 -0.00021 0.00000 -0.00253 -0.00307 0.04095 D23 -3.10886 -0.00013 0.00000 0.00247 0.00193 -3.10693 D24 3.13261 0.00006 0.00000 0.00642 0.00696 3.13957 D25 -0.02027 0.00014 0.00000 0.01142 0.01196 -0.00831 D26 0.67564 0.00263 0.00000 0.16895 0.16217 0.83781 D27 2.49906 0.00147 0.00000 0.13709 0.13608 2.63515 D28 -0.74400 0.00170 0.00000 0.14659 0.14772 -0.59628 D29 -2.64753 0.00304 0.00000 0.22941 0.22352 -2.42401 D30 -0.82411 0.00188 0.00000 0.19756 0.19743 -0.62667 D31 2.21602 0.00211 0.00000 0.20705 0.20907 2.42509 D32 3.06529 0.00049 0.00000 0.03927 0.03883 3.10412 D33 -0.08473 0.00046 0.00000 0.04880 0.04835 -0.03637 D34 0.12224 -0.00025 0.00000 -0.03035 -0.02990 0.09234 D35 -3.02778 -0.00027 0.00000 -0.02082 -0.02038 -3.04816 D36 -1.90708 0.00056 0.00000 0.00533 0.00488 -1.90220 D37 1.03957 0.00186 0.00000 0.05973 0.05899 1.09856 D38 2.97567 -0.00096 0.00000 -0.01679 -0.01659 2.95908 D39 -0.36086 0.00034 0.00000 0.03760 0.03751 -0.32335 D40 0.02564 -0.00041 0.00000 -0.01907 -0.01858 0.00706 D41 2.97229 0.00089 0.00000 0.03533 0.03552 3.00781 D42 -1.39871 -0.00025 0.00000 0.04461 0.04820 -1.35051 D43 1.58041 -0.00004 0.00000 0.05867 0.06104 1.64145 D44 0.37794 -0.00089 0.00000 -0.05708 -0.05739 0.32056 D45 -2.92612 -0.00068 0.00000 -0.04302 -0.04455 -2.97067 D46 -2.87291 -0.00059 0.00000 -0.04550 -0.04355 -2.91646 D47 0.10621 -0.00038 0.00000 -0.03144 -0.03071 0.07550 D48 0.18139 -0.00033 0.00000 -0.03272 -0.03279 0.14860 D49 -2.80488 -0.00058 0.00000 -0.04592 -0.04487 -2.84975 D50 3.13576 0.00099 0.00000 0.02001 0.01953 -3.12790 D51 0.14949 0.00074 0.00000 0.00681 0.00745 0.15694 Item Value Threshold Converged? Maximum Force 0.005734 0.000450 NO RMS Force 0.001599 0.000300 NO Maximum Displacement 0.470066 0.001800 NO RMS Displacement 0.110354 0.001200 NO Predicted change in Energy=-5.589214D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.233373 0.517466 -0.590257 2 8 0 -1.218506 -0.900934 -0.688946 3 8 0 -1.579850 1.587360 -1.436572 4 6 0 1.091339 0.901247 0.460394 5 6 0 1.719137 -0.406554 0.128568 6 6 0 -0.009510 0.831398 1.450235 7 1 0 -0.397338 1.779228 1.830548 8 6 0 0.875287 -1.592590 0.373489 9 1 0 1.049883 -2.460569 -0.258582 10 6 0 -0.373521 -0.344291 2.024247 11 1 0 -1.060357 -0.383496 2.867902 12 6 0 0.011798 -1.602700 1.412636 13 1 0 -0.512245 -2.503113 1.723423 14 6 0 1.520756 2.061542 -0.060398 15 1 0 2.323253 2.127975 -0.781355 16 1 0 1.100016 3.024654 0.190226 17 6 0 3.004444 -0.532216 -0.228728 18 1 0 3.471603 -1.483932 -0.437668 19 1 0 3.678774 0.305062 -0.336324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.421907 0.000000 3 O 1.407470 2.623190 0.000000 4 C 2.579814 3.147098 3.347311 0.000000 5 C 3.176136 3.089092 4.160370 1.488147 0.000000 6 C 2.400000 3.006450 3.372107 1.482070 2.503508 7 H 2.855047 3.769010 3.479831 2.205523 3.486237 8 C 3.134899 2.447678 4.406372 2.504686 1.476059 9 H 3.767221 2.786263 4.968792 3.438088 2.194713 10 C 2.884025 2.895733 4.142919 2.478470 2.824304 11 H 3.577783 3.597766 4.762630 3.475119 3.902572 12 C 3.171298 2.534318 4.563750 2.888239 2.448388 13 H 3.872601 2.980823 5.278004 3.969432 3.452273 14 C 3.201585 4.083491 3.425269 1.342351 2.483256 15 H 3.908944 4.661211 3.994470 2.136449 2.759847 16 H 3.512813 4.643139 3.448764 2.140543 3.487163 17 C 4.380825 4.263926 5.193000 2.487906 1.339950 18 H 5.115240 4.732880 5.995651 3.487298 2.133660 19 H 4.923290 5.055900 5.523402 2.772186 2.136047 6 7 8 9 10 6 C 0.000000 7 H 1.092442 0.000000 8 C 2.796063 3.887384 0.000000 9 H 3.857385 4.943156 1.087835 0.000000 10 C 1.358028 2.132468 2.417183 3.422867 0.000000 11 H 2.142435 2.488589 3.380935 4.306071 1.088593 12 C 2.434482 3.432125 1.351126 2.146283 1.451252 13 H 3.383244 4.285222 2.139303 2.523964 2.184091 14 C 2.477293 2.708221 3.735983 4.550877 3.704330 15 H 3.478921 3.787516 4.156065 4.790564 4.610433 16 H 2.762072 2.546333 4.626342 5.503782 4.109105 17 C 3.709755 4.599512 2.453644 2.745860 4.064709 18 H 4.587274 5.546325 2.722249 2.617370 4.705825 19 H 4.131860 4.845946 3.458967 3.816520 4.734454 11 12 13 14 15 11 H 0.000000 12 C 2.180315 0.000000 13 H 2.470433 1.087177 0.000000 14 C 4.606006 4.227700 5.305769 0.000000 15 H 5.574350 4.906563 5.980045 1.080830 0.000000 16 H 4.842794 4.908250 5.958716 1.080472 1.801197 17 C 5.112127 3.577142 4.479110 2.992866 2.801078 18 H 5.716329 3.925301 4.645438 4.064298 3.805615 19 H 5.761991 4.488333 5.449132 2.796140 2.314845 16 17 18 19 16 H 0.000000 17 C 4.056316 0.000000 18 H 5.132838 1.080581 0.000000 19 H 3.784631 1.080431 1.803798 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 16 0 -1.596436 -0.020755 -0.306099 2 8 0 -1.110960 -1.123545 -1.061073 3 8 0 -2.527817 1.014418 -0.510840 4 6 0 0.640540 0.923844 0.565171 5 6 0 1.564579 0.273229 -0.403042 6 6 0 -0.027024 -0.002985 1.509564 7 1 0 -0.596433 0.444921 2.327233 8 6 0 1.303786 -1.156298 -0.662252 9 1 0 1.582330 -1.538238 -1.642007 10 6 0 0.230772 -1.336253 1.496227 11 1 0 -0.121727 -1.997620 2.285766 12 6 0 0.840558 -1.947841 0.329928 13 1 0 0.782478 -3.028954 0.231064 14 6 0 0.461791 2.253436 0.611454 15 1 0 0.943131 2.941389 -0.069153 16 1 0 -0.179893 2.748727 1.325841 17 6 0 2.648660 0.881777 -0.902944 18 1 0 3.339696 0.400433 -1.580021 19 1 0 2.921632 1.900983 -0.670483 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4014453 1.0063159 0.8212202 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 344.7009984405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999555 -0.021554 0.005575 -0.019863 Ang= -3.42 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) = 0.833151378532E-02 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.015488252 -0.007933070 -0.011253215 2 8 -0.003835399 0.004788871 -0.008190299 3 8 -0.000067707 0.004308252 -0.002477572 4 6 0.002377892 0.001371441 0.001844686 5 6 -0.000225755 0.000785928 0.000891361 6 6 0.010002308 0.002821476 0.013952974 7 1 0.001442062 0.000464023 -0.000865142 8 6 0.008735986 -0.006271096 0.004604136 9 1 0.000746864 -0.001111378 0.001107015 10 6 -0.002095725 0.002691558 0.002322753 11 1 -0.000135316 0.000345713 0.000212173 12 6 0.000210209 -0.001804715 -0.000554829 13 1 -0.000093609 -0.000287798 0.000146748 14 6 -0.000448592 -0.000459501 0.001047967 15 1 0.000029024 0.000128039 0.000023883 16 1 -0.000309428 -0.000100294 -0.000048194 17 6 -0.000871865 0.000360961 -0.002716151 18 1 -0.000025971 -0.000006900 -0.000001277 19 1 0.000053275 -0.000091512 -0.000047018 ------------------------------------------------------------------- Cartesian Forces: Max 0.015488252 RMS 0.004287345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018703953 RMS 0.002400759 Search for a saddle point. Step number 47 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00333 0.00361 0.00953 0.01213 0.01553 Eigenvalues --- 0.01647 0.01757 0.01925 0.01972 0.02188 Eigenvalues --- 0.02371 0.02526 0.02984 0.03720 0.04301 Eigenvalues --- 0.04415 0.04608 0.04946 0.06302 0.07517 Eigenvalues --- 0.08468 0.08619 0.09215 0.10035 0.10168 Eigenvalues --- 0.10604 0.10867 0.11451 0.13308 0.14357 Eigenvalues --- 0.16068 0.24582 0.25370 0.26546 0.26840 Eigenvalues --- 0.26924 0.27740 0.27902 0.28064 0.31546 Eigenvalues --- 0.33982 0.37174 0.39547 0.47645 0.51916 Eigenvalues --- 0.53735 0.67016 0.77287 0.794341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D6 D8 D7 A1 1 0.51399 -0.46552 -0.46414 -0.45001 0.21969 A3 D20 D15 D21 D14 1 -0.15123 -0.05713 0.05491 -0.05399 0.05266 RFO step: Lambda0=3.379876946D-05 Lambda=-5.13822451D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09198884 RMS(Int)= 0.00650854 Iteration 2 RMS(Cart)= 0.00742299 RMS(Int)= 0.00250187 Iteration 3 RMS(Cart)= 0.00005589 RMS(Int)= 0.00250148 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00250148 Iteration 1 RMS(Cart)= 0.00017775 RMS(Int)= 0.00004155 Iteration 2 RMS(Cart)= 0.00002129 RMS(Int)= 0.00004456 Iteration 3 RMS(Cart)= 0.00000453 RMS(Int)= 0.00004593 Iteration 4 RMS(Cart)= 0.00000099 RMS(Int)= 0.00004626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68701 -0.00116 0.00000 -0.00613 -0.00410 2.68292 R2 2.65973 0.00478 0.00000 0.00773 0.00773 2.66746 R3 4.53534 0.01870 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.01128 0.00000 0.00000 0.00000 4.62544 R5 2.81219 0.00122 0.00000 0.00320 0.00210 2.81430 R6 2.80071 -0.00062 0.00000 -0.00090 -0.00150 2.79921 R7 2.53668 -0.00100 0.00000 0.00055 0.00055 2.53722 R8 2.78935 0.00225 0.00000 0.00804 0.00740 2.79675 R9 2.53214 -0.00010 0.00000 0.00237 0.00237 2.53451 R10 2.06442 -0.00041 0.00000 0.00025 0.00025 2.06467 R11 2.56630 0.00089 0.00000 -0.00040 -0.00015 2.56615 R12 2.05571 0.00036 0.00000 0.00272 0.00272 2.05843 R13 2.55326 0.00171 0.00000 -0.00256 -0.00408 2.54918 R14 2.05714 0.00024 0.00000 0.00046 0.00046 2.05760 R15 2.74247 0.00398 0.00000 -0.01185 -0.01310 2.72937 R16 2.05447 0.00033 0.00000 0.00127 0.00127 2.05573 R17 2.04247 0.00001 0.00000 -0.00035 -0.00035 2.04212 R18 2.04180 0.00002 0.00000 0.00107 0.00107 2.04286 R19 2.04200 0.00000 0.00000 0.00017 0.00017 2.04217 R20 2.04172 -0.00003 0.00000 -0.00071 -0.00071 2.04101 A1 2.37333 0.00191 0.00000 0.06876 0.06418 2.43751 A2 1.75601 -0.00148 0.00000 0.00938 0.00143 1.75744 A3 2.13807 -0.00100 0.00000 -0.10348 -0.10221 2.03585 A4 1.83454 0.00216 0.00000 0.08539 0.07460 1.90914 A5 2.00519 0.00023 0.00000 0.00982 0.00786 2.01305 A6 2.13905 0.00129 0.00000 0.01065 0.01152 2.15056 A7 2.13823 -0.00151 0.00000 -0.01960 -0.01875 2.11947 A8 2.01303 0.00107 0.00000 0.01488 0.01050 2.02353 A9 2.14902 -0.00062 0.00000 0.00031 0.00237 2.15139 A10 2.11445 -0.00041 0.00000 -0.01079 -0.00909 2.10536 A11 1.38687 0.00064 0.00000 0.02207 0.02003 1.40689 A12 1.80127 -0.00008 0.00000 -0.02662 -0.02329 1.77798 A13 1.68045 -0.00023 0.00000 0.00335 0.00129 1.68174 A14 2.04352 -0.00059 0.00000 -0.01249 -0.01196 2.03156 A15 2.12022 0.00034 0.00000 0.00935 0.00991 2.13013 A16 2.10462 0.00019 0.00000 0.00346 0.00253 2.10714 A17 1.76192 -0.00145 0.00000 -0.12200 -0.12604 1.63588 A18 1.68158 -0.00040 0.00000 0.02698 0.03091 1.71249 A19 1.35846 0.00177 0.00000 0.07404 0.07357 1.43203 A20 2.04087 0.00060 0.00000 -0.00720 -0.00750 2.03337 A21 2.09323 -0.00111 0.00000 0.01991 0.02087 2.11409 A22 2.14537 0.00051 0.00000 -0.01105 -0.01180 2.13356 A23 2.12689 -0.00032 0.00000 -0.00377 -0.00338 2.12352 A24 2.09600 -0.00003 0.00000 0.00225 0.00117 2.09717 A25 2.05206 0.00039 0.00000 0.00480 0.00502 2.05708 A26 2.07982 -0.00013 0.00000 0.01009 0.00781 2.08763 A27 2.13425 0.00003 0.00000 -0.00684 -0.00577 2.12848 A28 2.05975 0.00014 0.00000 -0.00090 -0.00001 2.05974 A29 2.15249 0.00031 0.00000 0.00582 0.00582 2.15831 A30 2.16027 -0.00038 0.00000 -0.00425 -0.00425 2.15602 A31 1.97041 0.00006 0.00000 -0.00157 -0.00157 1.96884 A32 2.15178 -0.00011 0.00000 -0.00083 -0.00083 2.15095 A33 2.15623 0.00017 0.00000 0.00450 0.00450 2.16073 A34 1.97518 -0.00006 0.00000 -0.00368 -0.00368 1.97150 D1 2.40937 -0.00082 0.00000 0.01000 0.00145 2.41082 D2 -0.53503 0.00302 0.00000 0.18194 0.18764 -0.34739 D3 1.59830 -0.00212 0.00000 -0.17226 -0.16983 1.42847 D4 -2.66732 -0.00261 0.00000 -0.17887 -0.17680 -2.84412 D5 -0.51220 -0.00251 0.00000 -0.18164 -0.18018 -0.69238 D6 -1.38116 0.00060 0.00000 -0.05392 -0.05763 -1.43878 D7 0.63640 0.00011 0.00000 -0.06053 -0.06459 0.57181 D8 2.79153 0.00021 0.00000 -0.06330 -0.06797 2.72355 D9 -0.49613 -0.00089 0.00000 -0.23605 -0.23552 -0.73166 D10 -2.57412 -0.00106 0.00000 -0.20752 -0.20749 -2.78160 D11 1.57328 -0.00164 0.00000 -0.19087 -0.19431 1.37896 D12 0.40529 -0.00046 0.00000 -0.11742 -0.11815 0.28713 D13 -2.61342 -0.00079 0.00000 -0.15705 -0.15946 -2.77288 D14 -2.77626 -0.00016 0.00000 -0.09392 -0.09279 -2.86904 D15 0.48822 -0.00050 0.00000 -0.13355 -0.13409 0.35413 D16 -1.55686 0.00047 0.00000 0.02557 0.02975 -1.52711 D17 2.98892 0.00018 0.00000 0.04356 0.04511 3.03403 D18 0.03055 0.00053 0.00000 0.04135 0.04200 0.07255 D19 1.62467 0.00011 0.00000 0.00131 0.00412 1.62878 D20 -0.11274 -0.00018 0.00000 0.01930 0.01948 -0.09326 D21 -3.07111 0.00016 0.00000 0.01709 0.01637 -3.05474 D22 0.04095 -0.00022 0.00000 -0.02091 -0.02167 0.01928 D23 -3.10693 -0.00039 0.00000 -0.02072 -0.02148 -3.12840 D24 3.13957 0.00014 0.00000 0.00510 0.00586 -3.13776 D25 -0.00831 -0.00003 0.00000 0.00529 0.00605 -0.00226 D26 0.83781 0.00196 0.00000 0.15007 0.14338 0.98118 D27 2.63515 0.00087 0.00000 0.11018 0.10864 2.74379 D28 -0.59628 0.00084 0.00000 0.12956 0.12955 -0.46673 D29 -2.42401 0.00227 0.00000 0.18966 0.18434 -2.23967 D30 -0.62667 0.00117 0.00000 0.14977 0.14961 -0.47707 D31 2.42509 0.00115 0.00000 0.16914 0.17051 2.59560 D32 3.10412 0.00023 0.00000 0.02101 0.02145 3.12557 D33 -0.03637 0.00020 0.00000 0.02399 0.02443 -0.01195 D34 0.09234 -0.00022 0.00000 -0.02266 -0.02310 0.06924 D35 -3.04816 -0.00025 0.00000 -0.01968 -0.02012 -3.06828 D36 -1.90220 0.00023 0.00000 0.03200 0.02964 -1.87256 D37 1.09856 0.00061 0.00000 0.06029 0.05645 1.15501 D38 2.95908 -0.00039 0.00000 0.00391 0.00503 2.96411 D39 -0.32335 -0.00001 0.00000 0.03220 0.03184 -0.29151 D40 0.00706 0.00004 0.00000 0.00324 0.00323 0.01029 D41 3.00781 0.00042 0.00000 0.03153 0.03004 3.03785 D42 -1.35051 -0.00007 0.00000 0.04839 0.05230 -1.29821 D43 1.64145 0.00020 0.00000 0.06704 0.06947 1.71093 D44 0.32056 -0.00060 0.00000 -0.05564 -0.05560 0.26496 D45 -2.97067 -0.00033 0.00000 -0.03699 -0.03843 -3.00910 D46 -2.91646 -0.00063 0.00000 -0.03471 -0.03311 -2.94957 D47 0.07550 -0.00035 0.00000 -0.01606 -0.01594 0.05956 D48 0.14860 -0.00022 0.00000 -0.02618 -0.02623 0.12238 D49 -2.84975 -0.00048 0.00000 -0.04347 -0.04219 -2.89194 D50 -3.12790 0.00009 0.00000 0.00025 -0.00108 -3.12898 D51 0.15694 -0.00017 0.00000 -0.01704 -0.01704 0.13989 Item Value Threshold Converged? Maximum Force 0.004781 0.000450 NO RMS Force 0.001034 0.000300 NO Maximum Displacement 0.380713 0.001800 NO RMS Displacement 0.093678 0.001200 NO Predicted change in Energy=-3.978549D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.229007 0.505305 -0.626808 2 8 0 -1.017042 -0.882413 -0.838866 3 8 0 -1.554721 1.668004 -1.357926 4 6 0 1.095101 0.891231 0.488364 5 6 0 1.715200 -0.419182 0.147495 6 6 0 -0.042775 0.827125 1.434573 7 1 0 -0.443791 1.783789 1.777649 8 6 0 0.913030 -1.619366 0.473707 9 1 0 1.143219 -2.524851 -0.086318 10 6 0 -0.432192 -0.336912 2.015435 11 1 0 -1.156914 -0.355945 2.827827 12 6 0 0.004990 -1.601294 1.471128 13 1 0 -0.504091 -2.503705 1.802642 14 6 0 1.532346 2.061824 -0.002772 15 1 0 2.355961 2.150025 -0.696798 16 1 0 1.093599 3.016839 0.250380 17 6 0 2.960153 -0.540237 -0.336514 18 1 0 3.414882 -1.492311 -0.570229 19 1 0 3.613643 0.297609 -0.530130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.419739 0.000000 3 O 1.411558 2.657659 0.000000 4 C 2.606535 3.060801 3.321705 0.000000 5 C 3.181599 2.941537 4.161133 1.489261 0.000000 6 C 2.400001 3.006699 3.284983 1.481278 2.510046 7 H 2.834166 3.779338 3.328574 2.197066 3.488800 8 C 3.211492 2.447678 4.500164 2.517233 1.479977 9 H 3.886055 2.816142 5.145474 3.464417 2.194464 10 C 2.885427 2.964229 4.081584 2.484533 2.847326 11 H 3.561102 3.706935 4.666386 3.478521 3.929023 12 C 3.218981 2.626292 4.596146 2.892550 2.464592 13 H 3.934700 3.141539 5.338180 3.976220 3.465545 14 C 3.230672 3.983335 3.394337 1.342642 2.492269 15 H 3.944870 4.537953 3.995356 2.139846 2.779250 16 H 3.531537 4.565679 3.379290 2.138889 3.493310 17 C 4.327411 4.023371 5.128713 2.491574 1.341203 18 H 5.055628 4.481751 5.941802 3.490455 2.134397 19 H 4.848065 4.788633 5.410657 2.780786 2.139404 6 7 8 9 10 6 C 0.000000 7 H 1.092575 0.000000 8 C 2.796810 3.888790 0.000000 9 H 3.867225 4.955537 1.089274 0.000000 10 C 1.357950 2.134022 2.414796 3.418532 0.000000 11 H 2.140588 2.487947 3.379761 4.299652 1.088836 12 C 2.429163 3.428431 1.348967 2.138729 1.444320 13 H 3.382708 4.287990 2.134562 2.506441 2.178403 14 C 2.464032 2.674382 3.763209 4.603909 3.699528 15 H 3.470842 3.754414 4.202433 4.868048 4.616803 16 H 2.736514 2.493297 4.645092 5.552130 4.085475 17 C 3.744864 4.632236 2.451874 2.702320 4.132918 18 H 4.621083 5.579849 2.713892 2.541803 4.777090 19 H 4.184476 4.898708 3.460606 3.777068 4.821960 11 12 13 14 15 11 H 0.000000 12 C 2.177509 0.000000 13 H 2.467803 1.087847 0.000000 14 C 4.592387 4.233631 5.315134 0.000000 15 H 5.571639 4.929438 6.007021 1.080644 0.000000 16 H 4.804551 4.899229 5.953027 1.081037 1.800575 17 C 5.195888 3.623037 4.520196 2.986760 2.780713 18 H 5.808565 3.975724 4.691672 4.061750 3.795253 19 H 5.870368 4.542383 5.499538 2.778912 2.245214 16 17 18 19 16 H 0.000000 17 C 4.059712 0.000000 18 H 5.137527 1.080669 0.000000 19 H 3.788671 1.080057 1.801368 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 16 0 -1.595080 -0.124530 -0.379485 2 8 0 -0.896402 -1.009069 -1.242675 3 8 0 -2.575928 0.888643 -0.442031 4 6 0 0.570612 0.924885 0.621780 5 6 0 1.549840 0.355986 -0.345363 6 6 0 -0.101516 -0.062260 1.498119 7 1 0 -0.744170 0.343253 2.283151 8 6 0 1.457385 -1.102697 -0.577807 9 1 0 1.867836 -1.472296 -1.516659 10 6 0 0.220864 -1.381229 1.477595 11 1 0 -0.154428 -2.073200 2.229856 12 6 0 0.963631 -1.929477 0.366839 13 1 0 1.000415 -3.011550 0.261128 14 6 0 0.313081 2.238877 0.720732 15 1 0 0.779440 2.989198 0.098382 16 1 0 -0.387850 2.658349 1.428812 17 6 0 2.527642 1.077689 -0.912700 18 1 0 3.246818 0.661161 -1.603450 19 1 0 2.682614 2.130313 -0.726983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3846585 1.0047975 0.8331520 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 344.7565264843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999271 -0.017373 0.014021 -0.030955 Ang= -4.37 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) = 0.448660555719E-02 A.U. after 16 cycles NFock= 15 Conv=0.85D-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 16 -0.014002337 -0.003197010 -0.012240083 2 8 -0.003234959 0.005144357 -0.007599330 3 8 0.001414265 -0.001903386 0.000113218 4 6 0.001323654 -0.001278577 0.000926451 5 6 -0.000343763 -0.000241119 0.001391295 6 6 0.008333665 0.003882266 0.012937205 7 1 0.000721494 0.000455329 -0.000014954 8 6 0.009159748 -0.002399869 -0.000086299 9 1 0.000739782 -0.000514500 0.000732526 10 6 -0.001974355 0.005317219 0.003189759 11 1 -0.000423791 0.000217844 0.000138577 12 6 -0.001030042 -0.004634861 0.000502459 13 1 0.000221469 -0.000454939 0.000565821 14 6 0.000506118 -0.000665086 0.000619409 15 1 0.000043097 -0.000154471 0.000128970 16 1 -0.000080196 -0.000031376 -0.000055411 17 6 -0.001165371 0.000343870 -0.001195395 18 1 -0.000031186 -0.000023876 0.000038125 19 1 -0.000177291 0.000138184 -0.000092344 ------------------------------------------------------------------- Cartesian Forces: Max 0.014002337 RMS 0.003921335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016719292 RMS 0.002158950 Search for a saddle point. Step number 48 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00362 0.00281 0.00961 0.01212 0.01532 Eigenvalues --- 0.01637 0.01739 0.01912 0.01939 0.01993 Eigenvalues --- 0.02280 0.02527 0.02716 0.03687 0.04275 Eigenvalues --- 0.04404 0.04612 0.04925 0.06283 0.07446 Eigenvalues --- 0.08471 0.08623 0.09286 0.10068 0.10234 Eigenvalues --- 0.10611 0.10869 0.11521 0.13443 0.14400 Eigenvalues --- 0.16056 0.24599 0.25375 0.26551 0.26840 Eigenvalues --- 0.26924 0.27738 0.27901 0.28063 0.31538 Eigenvalues --- 0.33801 0.37269 0.39857 0.47638 0.51920 Eigenvalues --- 0.53685 0.67330 0.77310 0.794511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D6 D8 D7 A1 1 0.51373 -0.42443 -0.42006 -0.40894 0.24191 D15 D30 D13 D14 D4 1 0.11283 -0.09824 0.09489 0.09178 0.08645 RFO step: Lambda0=1.679702635D-03 Lambda=-2.89686134D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06249868 RMS(Int)= 0.03478543 Iteration 2 RMS(Cart)= 0.03305126 RMS(Int)= 0.00357933 Iteration 3 RMS(Cart)= 0.00227251 RMS(Int)= 0.00254439 Iteration 4 RMS(Cart)= 0.00001729 RMS(Int)= 0.00254435 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00254435 Iteration 1 RMS(Cart)= 0.00029007 RMS(Int)= 0.00011077 Iteration 2 RMS(Cart)= 0.00005997 RMS(Int)= 0.00011981 Iteration 3 RMS(Cart)= 0.00001303 RMS(Int)= 0.00012395 Iteration 4 RMS(Cart)= 0.00000284 RMS(Int)= 0.00012494 Iteration 5 RMS(Cart)= 0.00000062 RMS(Int)= 0.00012515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68292 -0.00157 0.00000 -0.00716 -0.00533 2.67758 R2 2.66746 -0.00195 0.00000 -0.00920 -0.00920 2.65826 R3 4.53534 0.01672 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.00939 0.00000 0.00000 0.00000 4.62544 R5 2.81430 -0.00056 0.00000 -0.00216 -0.00394 2.81036 R6 2.79921 0.00023 0.00000 0.00210 0.00243 2.80164 R7 2.53722 -0.00084 0.00000 -0.00108 -0.00108 2.53615 R8 2.79675 -0.00082 0.00000 -0.00702 -0.00916 2.78759 R9 2.53451 -0.00087 0.00000 -0.00054 -0.00054 2.53396 R10 2.06467 0.00013 0.00000 0.00178 0.00178 2.06645 R11 2.56615 0.00055 0.00000 -0.00353 -0.00435 2.56180 R12 2.05843 0.00021 0.00000 -0.00009 -0.00009 2.05834 R13 2.54918 0.00432 0.00000 0.01331 0.01465 2.56383 R14 2.05760 0.00038 0.00000 0.00107 0.00107 2.05867 R15 2.72937 0.00631 0.00000 0.00732 0.00767 2.73703 R16 2.05573 0.00045 0.00000 -0.00116 -0.00116 2.05457 R17 2.04212 -0.00006 0.00000 -0.00099 -0.00099 2.04114 R18 2.04286 -0.00001 0.00000 0.00015 0.00015 2.04302 R19 2.04217 0.00000 0.00000 -0.00034 -0.00034 2.04183 R20 2.04101 0.00002 0.00000 0.00037 0.00037 2.04139 A1 2.43751 -0.00121 0.00000 0.07079 0.06235 2.49986 A2 1.75744 -0.00066 0.00000 0.02672 0.01791 1.77535 A3 2.03585 0.00087 0.00000 -0.02098 -0.03195 2.00390 A4 1.90914 0.00122 0.00000 0.02844 0.02484 1.93397 A5 2.01305 0.00144 0.00000 0.01370 0.01536 2.02841 A6 2.15056 -0.00132 0.00000 -0.00501 -0.00595 2.14461 A7 2.11947 -0.00012 0.00000 -0.00840 -0.00935 2.11013 A8 2.02353 0.00126 0.00000 0.00094 -0.00106 2.02246 A9 2.15139 -0.00123 0.00000 -0.00250 -0.00155 2.14984 A10 2.10536 0.00000 0.00000 0.00335 0.00416 2.10952 A11 1.40689 0.00029 0.00000 0.02724 0.02695 1.43384 A12 1.77798 0.00069 0.00000 0.01277 0.01310 1.79107 A13 1.68174 -0.00061 0.00000 -0.02374 -0.02409 1.65765 A14 2.03156 0.00047 0.00000 0.01185 0.00996 2.04152 A15 2.13013 -0.00044 0.00000 -0.00841 -0.00782 2.12231 A16 2.10714 -0.00009 0.00000 -0.00596 -0.00479 2.10235 A17 1.63588 -0.00024 0.00000 -0.04823 -0.04946 1.58641 A18 1.71249 -0.00038 0.00000 -0.00220 0.00102 1.71351 A19 1.43203 0.00104 0.00000 0.04482 0.04200 1.47403 A20 2.03337 0.00042 0.00000 0.00435 0.00383 2.03721 A21 2.11409 -0.00100 0.00000 -0.00234 -0.00104 2.11306 A22 2.13356 0.00055 0.00000 -0.00180 -0.00251 2.13105 A23 2.12352 0.00003 0.00000 0.00120 0.00223 2.12574 A24 2.09717 -0.00047 0.00000 0.00244 0.00024 2.09742 A25 2.05708 0.00045 0.00000 -0.00256 -0.00149 2.05559 A26 2.08763 -0.00080 0.00000 0.00399 0.00434 2.09197 A27 2.12848 0.00037 0.00000 -0.00056 -0.00074 2.12773 A28 2.05974 0.00046 0.00000 -0.00130 -0.00172 2.05802 A29 2.15831 -0.00019 0.00000 0.00084 0.00084 2.15915 A30 2.15602 0.00006 0.00000 -0.00214 -0.00214 2.15388 A31 1.96884 0.00013 0.00000 0.00131 0.00131 1.97015 A32 2.15095 0.00006 0.00000 0.00071 0.00071 2.15166 A33 2.16073 -0.00022 0.00000 -0.00191 -0.00191 2.15882 A34 1.97150 0.00016 0.00000 0.00119 0.00119 1.97269 D1 2.41082 -0.00153 0.00000 0.41793 0.43077 2.84159 D2 -0.34739 0.00175 0.00000 0.15772 0.15965 -0.18774 D3 1.42847 -0.00286 0.00000 -0.15348 -0.15438 1.27409 D4 -2.84412 -0.00239 0.00000 -0.13819 -0.14047 -2.98459 D5 -0.69238 -0.00250 0.00000 -0.14873 -0.14992 -0.84231 D6 -1.43878 -0.00004 0.00000 -0.36146 -0.35477 -1.79356 D7 0.57181 0.00043 0.00000 -0.34618 -0.34087 0.23094 D8 2.72355 0.00032 0.00000 -0.35672 -0.35032 2.37323 D9 -0.73166 -0.00001 0.00000 -0.16933 -0.16901 -0.90066 D10 -2.78160 -0.00033 0.00000 -0.16406 -0.16403 -2.94563 D11 1.37896 -0.00100 0.00000 -0.16606 -0.16543 1.21353 D12 0.28713 0.00005 0.00000 -0.01896 -0.01949 0.26764 D13 -2.77288 -0.00034 0.00000 -0.04416 -0.04537 -2.81825 D14 -2.86904 0.00017 0.00000 0.00370 0.00394 -2.86510 D15 0.35413 -0.00022 0.00000 -0.02151 -0.02194 0.33219 D16 -1.52711 0.00113 0.00000 0.01290 0.01429 -1.51282 D17 3.03403 0.00027 0.00000 -0.01330 -0.01276 3.02128 D18 0.07255 0.00066 0.00000 0.00284 0.00344 0.07599 D19 1.62878 0.00103 0.00000 -0.00933 -0.00867 1.62011 D20 -0.09326 0.00016 0.00000 -0.03554 -0.03572 -0.12898 D21 -3.05474 0.00055 0.00000 -0.01939 -0.01952 -3.07426 D22 0.01928 -0.00017 0.00000 -0.02720 -0.02746 -0.00817 D23 -3.12840 -0.00015 0.00000 -0.02436 -0.02462 3.13016 D24 -3.13776 -0.00003 0.00000 -0.00302 -0.00276 -3.14052 D25 -0.00226 -0.00001 0.00000 -0.00018 0.00008 -0.00218 D26 0.98118 0.00113 0.00000 0.04974 0.04581 1.02699 D27 2.74379 0.00063 0.00000 0.02285 0.02191 2.76569 D28 -0.46673 0.00005 0.00000 0.02631 0.02651 -0.44022 D29 -2.23967 0.00144 0.00000 0.07394 0.07076 -2.16891 D30 -0.47707 0.00095 0.00000 0.04706 0.04686 -0.43021 D31 2.59560 0.00037 0.00000 0.05051 0.05146 2.64706 D32 3.12557 0.00021 0.00000 0.01253 0.01286 3.13843 D33 -0.01195 0.00010 0.00000 0.01180 0.01213 0.00018 D34 0.06924 -0.00025 0.00000 -0.01369 -0.01401 0.05522 D35 -3.06828 -0.00036 0.00000 -0.01442 -0.01474 -3.08302 D36 -1.87256 -0.00022 0.00000 0.01866 0.01840 -1.85416 D37 1.15501 -0.00010 0.00000 0.02989 0.02914 1.18414 D38 2.96411 -0.00018 0.00000 0.00144 0.00166 2.96577 D39 -0.29151 -0.00006 0.00000 0.01268 0.01240 -0.27911 D40 0.01029 0.00018 0.00000 0.01651 0.01695 0.02724 D41 3.03785 0.00029 0.00000 0.02774 0.02769 3.06554 D42 -1.29821 -0.00042 0.00000 0.01903 0.02241 -1.27580 D43 1.71093 -0.00010 0.00000 0.03810 0.04044 1.75137 D44 0.26496 0.00007 0.00000 -0.01028 -0.01013 0.25482 D45 -3.00910 0.00038 0.00000 0.00879 0.00790 -3.00120 D46 -2.94957 -0.00056 0.00000 -0.00638 -0.00502 -2.95460 D47 0.05956 -0.00024 0.00000 0.01269 0.01301 0.07257 D48 0.12238 -0.00026 0.00000 -0.00765 -0.00750 0.11488 D49 -2.89194 -0.00056 0.00000 -0.02601 -0.02487 -2.91681 D50 -3.12898 -0.00017 0.00000 0.00339 0.00305 -3.12592 D51 0.13989 -0.00047 0.00000 -0.01497 -0.01432 0.12558 Item Value Threshold Converged? Maximum Force 0.005949 0.000450 NO RMS Force 0.001025 0.000300 NO Maximum Displacement 0.650150 0.001800 NO RMS Displacement 0.089824 0.001200 NO Predicted change in Energy=-1.017695D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.226829 0.500788 -0.648599 2 8 0 -0.872991 -0.834352 -0.964597 3 8 0 -1.898765 1.634823 -1.139759 4 6 0 1.125184 0.880760 0.495988 5 6 0 1.742059 -0.431707 0.166461 6 6 0 -0.041723 0.845065 1.409798 7 1 0 -0.432771 1.807000 1.752640 8 6 0 0.932705 -1.622360 0.487860 9 1 0 1.174716 -2.538639 -0.049057 10 6 0 -0.461083 -0.310344 1.981593 11 1 0 -1.209646 -0.320470 2.773016 12 6 0 -0.011673 -1.585117 1.461230 13 1 0 -0.525604 -2.482088 1.797962 14 6 0 1.575496 2.042907 -0.001797 15 1 0 2.419796 2.121439 -0.670867 16 1 0 1.127423 3.000584 0.223809 17 6 0 2.981046 -0.555906 -0.331071 18 1 0 3.431919 -1.508710 -0.568420 19 1 0 3.632334 0.281863 -0.533352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.416917 0.000000 3 O 1.406688 2.679499 0.000000 4 C 2.643184 3.011249 3.519737 0.000000 5 C 3.216856 2.877483 4.385472 1.487176 0.000000 6 C 2.400000 3.024765 3.251549 1.482563 2.521490 7 H 2.846518 3.814959 3.247269 2.205520 3.501094 8 C 3.234637 2.447678 4.612549 2.510522 1.475129 9 H 3.919819 2.817075 5.296574 3.462920 2.192599 10 C 2.856959 3.020644 3.948854 2.478304 2.857143 11 H 3.518836 3.787765 4.428077 3.475520 3.939425 12 C 3.206085 2.681447 4.549096 2.881785 2.466244 13 H 3.921088 3.235344 5.240681 3.965979 3.465279 14 C 3.263358 3.898806 3.678584 1.342071 2.485914 15 H 3.990599 4.434572 4.371113 2.139359 2.771101 16 H 3.542962 4.485610 3.589211 2.137228 3.487361 17 C 4.350130 3.915673 5.409790 2.488425 1.340914 18 H 5.074292 4.375382 6.214855 3.487630 2.134388 19 H 4.865457 4.661530 5.726368 2.775612 2.138237 6 7 8 9 10 6 C 0.000000 7 H 1.093517 0.000000 8 C 2.808498 3.901885 0.000000 9 H 3.880391 4.971389 1.089228 0.000000 10 C 1.355648 2.129876 2.428017 3.429967 0.000000 11 H 2.140299 2.484116 3.392126 4.309240 1.089403 12 C 2.430912 3.430555 1.356719 2.144223 1.448376 13 H 3.384488 4.290333 2.140599 2.511129 2.180448 14 C 2.458215 2.677095 3.753282 4.599284 3.690431 15 H 3.466609 3.756248 4.191672 4.863455 4.609618 16 H 2.723920 2.489211 4.634571 5.546141 4.071290 17 C 3.759052 4.645355 2.450240 2.696959 4.154150 18 H 4.638943 5.596167 2.715643 2.534849 4.805634 19 H 4.194248 4.906820 3.457880 3.772222 4.840632 11 12 13 14 15 11 H 0.000000 12 C 2.180654 0.000000 13 H 2.468043 1.087231 0.000000 14 C 4.587173 4.221624 5.303710 0.000000 15 H 5.567414 4.918988 5.996913 1.080123 0.000000 16 H 4.794763 4.884405 5.938868 1.081117 1.800992 17 C 5.220410 3.637030 4.532059 2.972847 2.756563 18 H 5.841339 3.997956 4.712666 4.047388 3.769996 19 H 5.894034 4.554422 5.510254 2.759421 2.207532 16 17 18 19 16 H 0.000000 17 C 4.048757 0.000000 18 H 5.125628 1.080489 0.000000 19 H 3.773502 1.080255 1.802095 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 16 0 -1.581708 -0.026899 -0.447537 2 8 0 -0.835351 -0.834702 -1.340878 3 8 0 -2.733464 0.774442 -0.347130 4 6 0 0.651261 0.914217 0.608195 5 6 0 1.620086 0.248159 -0.302540 6 6 0 -0.150400 0.020828 1.478362 7 1 0 -0.781122 0.498813 2.233014 8 6 0 1.431456 -1.202307 -0.493777 9 1 0 1.864219 -1.638123 -1.393331 10 6 0 0.056709 -1.318657 1.504172 11 1 0 -0.411946 -1.957647 2.251738 12 6 0 0.814982 -1.958506 0.448990 13 1 0 0.781521 -3.043279 0.384046 14 6 0 0.487373 2.245594 0.649817 15 1 0 1.045382 2.937733 0.036438 16 1 0 -0.221383 2.738037 1.300953 17 6 0 2.649295 0.889416 -0.874878 18 1 0 3.355801 0.406554 -1.534538 19 1 0 2.860800 1.937922 -0.723715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4282463 0.9627271 0.8215955 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 344.0243897379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999588 0.010480 0.010702 0.024498 Ang= 3.29 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) = 0.376682108555E-02 A.U. after 16 cycles NFock= 15 Conv=0.77D-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 16 -0.009282469 -0.004206047 -0.012330935 2 8 -0.005067893 0.005586523 -0.006305772 3 8 0.000646973 -0.001371572 -0.000507171 4 6 -0.000926351 0.001709803 0.000352632 5 6 -0.000441238 0.000580983 0.000834231 6 6 0.010048605 0.003588239 0.012768585 7 1 0.000895741 0.000497871 -0.001453326 8 6 0.000478758 -0.003414056 0.007633759 9 1 0.000527265 -0.000415539 0.001008428 10 6 -0.001383657 -0.000840121 0.002713794 11 1 -0.000205865 0.000057295 -0.000123650 12 6 0.003785678 -0.002503296 -0.004025060 13 1 0.000191437 -0.000276148 0.000064741 14 6 0.000192145 0.000879486 0.000261101 15 1 0.000074967 -0.000016126 -0.000019079 16 1 0.000442517 0.000048654 0.000191274 17 6 0.000003292 0.000177859 -0.001093754 18 1 -0.000002290 -0.000042767 0.000025984 19 1 0.000022385 -0.000041040 0.000004217 ------------------------------------------------------------------- Cartesian Forces: Max 0.012768585 RMS 0.003654471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015413908 RMS 0.001944945 Search for a saddle point. Step number 49 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00235 0.00255 0.00970 0.01206 0.01574 Eigenvalues --- 0.01705 0.01761 0.01926 0.01990 0.02224 Eigenvalues --- 0.02411 0.02528 0.03153 0.03751 0.04392 Eigenvalues --- 0.04598 0.04701 0.04953 0.06307 0.07555 Eigenvalues --- 0.08472 0.08624 0.09337 0.10080 0.10297 Eigenvalues --- 0.10616 0.10869 0.11563 0.13457 0.14441 Eigenvalues --- 0.16032 0.24598 0.25376 0.26554 0.26840 Eigenvalues --- 0.26924 0.27738 0.27902 0.28063 0.31518 Eigenvalues --- 0.33825 0.37267 0.40069 0.47687 0.51943 Eigenvalues --- 0.53749 0.67535 0.77312 0.794561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D8 D7 D6 A1 1 0.61180 -0.39793 -0.39745 -0.39627 0.11765 D15 D13 D30 D31 D14 1 0.11477 0.10392 -0.09597 -0.09275 0.08863 RFO step: Lambda0=5.202078603D-04 Lambda=-1.39056759D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05406525 RMS(Int)= 0.01782582 Iteration 2 RMS(Cart)= 0.01643935 RMS(Int)= 0.00126865 Iteration 3 RMS(Cart)= 0.00055668 RMS(Int)= 0.00110697 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00110697 Iteration 1 RMS(Cart)= 0.00014287 RMS(Int)= 0.00005162 Iteration 2 RMS(Cart)= 0.00002804 RMS(Int)= 0.00005583 Iteration 3 RMS(Cart)= 0.00000611 RMS(Int)= 0.00005776 Iteration 4 RMS(Cart)= 0.00000134 RMS(Int)= 0.00005823 Iteration 5 RMS(Cart)= 0.00000029 RMS(Int)= 0.00005833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67758 -0.00273 0.00000 -0.00997 -0.00902 2.66857 R2 2.65826 -0.00124 0.00000 -0.00623 -0.00623 2.65203 R3 4.53534 0.01541 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.00864 0.00000 0.00000 0.00000 4.62544 R5 2.81036 0.00058 0.00000 -0.00091 -0.00146 2.80890 R6 2.80164 -0.00138 0.00000 -0.00528 -0.00527 2.79637 R7 2.53615 0.00087 0.00000 0.00090 0.00090 2.53705 R8 2.78759 0.00184 0.00000 0.00316 0.00255 2.79014 R9 2.53396 0.00041 0.00000 0.00133 0.00133 2.53529 R10 2.06645 -0.00034 0.00000 -0.00009 -0.00009 2.06636 R11 2.56180 0.00337 0.00000 0.00392 0.00367 2.56547 R12 2.05834 -0.00003 0.00000 0.00175 0.00175 2.06009 R13 2.56383 -0.00427 0.00000 -0.00891 -0.00897 2.55486 R14 2.05867 0.00005 0.00000 -0.00099 -0.00099 2.05769 R15 2.73703 0.00263 0.00000 0.00688 0.00651 2.74354 R16 2.05457 0.00016 0.00000 0.00068 0.00068 2.05525 R17 2.04114 0.00007 0.00000 0.00019 0.00019 2.04133 R18 2.04302 -0.00010 0.00000 -0.00144 -0.00144 2.04157 R19 2.04183 0.00003 0.00000 0.00003 0.00003 2.04186 R20 2.04139 -0.00002 0.00000 -0.00032 -0.00032 2.04107 A1 2.49986 -0.00080 0.00000 0.01718 0.01167 2.51154 A2 1.77535 -0.00090 0.00000 0.01206 0.00717 1.78253 A3 2.00390 0.00158 0.00000 -0.01336 -0.01838 1.98552 A4 1.93397 0.00053 0.00000 0.00691 0.00415 1.93812 A5 2.02841 -0.00117 0.00000 -0.00676 -0.00663 2.02178 A6 2.14461 0.00055 0.00000 0.00397 0.00390 2.14852 A7 2.11013 0.00063 0.00000 0.00280 0.00274 2.11286 A8 2.02246 0.00129 0.00000 0.00578 0.00480 2.02726 A9 2.14984 -0.00072 0.00000 -0.00140 -0.00087 2.14897 A10 2.10952 -0.00056 0.00000 -0.00439 -0.00392 2.10560 A11 1.43384 0.00024 0.00000 0.00935 0.00914 1.44298 A12 1.79107 0.00028 0.00000 -0.00573 -0.00512 1.78595 A13 1.65765 -0.00087 0.00000 -0.00885 -0.00913 1.64851 A14 2.04152 -0.00112 0.00000 -0.02801 -0.02836 2.01316 A15 2.12231 0.00025 0.00000 0.01389 0.01424 2.13655 A16 2.10235 0.00093 0.00000 0.01508 0.01508 2.11743 A17 1.58641 -0.00051 0.00000 -0.05934 -0.06051 1.52590 A18 1.71351 -0.00060 0.00000 0.01743 0.01891 1.73241 A19 1.47403 0.00173 0.00000 0.05028 0.04929 1.52332 A20 2.03721 0.00013 0.00000 -0.00761 -0.00758 2.02963 A21 2.11306 0.00016 0.00000 0.00871 0.00944 2.12250 A22 2.13105 -0.00033 0.00000 -0.00173 -0.00250 2.12855 A23 2.12574 0.00017 0.00000 0.00281 0.00311 2.12885 A24 2.09742 -0.00043 0.00000 -0.00759 -0.00822 2.08919 A25 2.05559 0.00025 0.00000 0.00481 0.00510 2.06069 A26 2.09197 -0.00007 0.00000 -0.00044 -0.00067 2.09130 A27 2.12773 -0.00023 0.00000 -0.00011 0.00003 2.12776 A28 2.05802 0.00033 0.00000 0.00123 0.00125 2.05927 A29 2.15915 -0.00018 0.00000 -0.00194 -0.00197 2.15718 A30 2.15388 0.00030 0.00000 0.00311 0.00308 2.15696 A31 1.97015 -0.00013 0.00000 -0.00113 -0.00115 1.96900 A32 2.15166 -0.00007 0.00000 0.00021 0.00021 2.15188 A33 2.15882 0.00008 0.00000 0.00087 0.00086 2.15969 A34 1.97269 -0.00001 0.00000 -0.00107 -0.00107 1.97162 D1 2.84159 0.00034 0.00000 0.34597 0.34834 -3.09325 D2 -0.18774 0.00183 0.00000 0.12865 0.12913 -0.05861 D3 1.27409 -0.00013 0.00000 -0.10087 -0.10145 1.17264 D4 -2.98459 -0.00125 0.00000 -0.12765 -0.12864 -3.11324 D5 -0.84231 -0.00048 0.00000 -0.11602 -0.11691 -0.95922 D6 -1.79356 0.00098 0.00000 -0.24583 -0.24417 -2.03773 D7 0.23094 -0.00014 0.00000 -0.27261 -0.27136 -0.04042 D8 2.37323 0.00063 0.00000 -0.26098 -0.25964 2.11359 D9 -0.90066 -0.00027 0.00000 -0.14027 -0.13974 -1.04040 D10 -2.94563 -0.00026 0.00000 -0.12408 -0.12326 -3.06889 D11 1.21353 -0.00013 0.00000 -0.12737 -0.12761 1.08592 D12 0.26764 0.00000 0.00000 -0.03279 -0.03305 0.23460 D13 -2.81825 -0.00006 0.00000 -0.03248 -0.03310 -2.85136 D14 -2.86510 -0.00017 0.00000 -0.03423 -0.03413 -2.89923 D15 0.33219 -0.00023 0.00000 -0.03392 -0.03418 0.29800 D16 -1.51282 0.00087 0.00000 0.01757 0.01828 -1.49454 D17 3.02128 0.00039 0.00000 0.01804 0.01832 3.03960 D18 0.07599 -0.00005 0.00000 0.01108 0.01138 0.08737 D19 1.62011 0.00104 0.00000 0.01898 0.01934 1.63946 D20 -0.12898 0.00056 0.00000 0.01946 0.01939 -0.10959 D21 -3.07426 0.00012 0.00000 0.01250 0.01244 -3.06182 D22 -0.00817 0.00006 0.00000 0.00605 0.00587 -0.00231 D23 3.13016 0.00045 0.00000 0.02005 0.01986 -3.13316 D24 -3.14052 -0.00011 0.00000 0.00459 0.00478 -3.13574 D25 -0.00218 0.00028 0.00000 0.01859 0.01878 0.01659 D26 1.02699 0.00139 0.00000 0.05666 0.05443 1.08142 D27 2.76569 0.00047 0.00000 0.04502 0.04465 2.81034 D28 -0.44022 -0.00032 0.00000 0.03417 0.03437 -0.40585 D29 -2.16891 0.00144 0.00000 0.05644 0.05458 -2.11433 D30 -0.43021 0.00052 0.00000 0.04481 0.04480 -0.38541 D31 2.64706 -0.00026 0.00000 0.03396 0.03452 2.68158 D32 3.13843 0.00004 0.00000 -0.00166 -0.00149 3.13694 D33 0.00018 0.00007 0.00000 -0.00296 -0.00279 -0.00261 D34 0.05522 -0.00008 0.00000 -0.00165 -0.00182 0.05340 D35 -3.08302 -0.00005 0.00000 -0.00295 -0.00312 -3.08615 D36 -1.85416 -0.00017 0.00000 0.01711 0.01679 -1.83737 D37 1.18414 -0.00019 0.00000 0.01773 0.01696 1.20110 D38 2.96577 0.00008 0.00000 0.01123 0.01144 2.97721 D39 -0.27911 0.00006 0.00000 0.01184 0.01160 -0.26751 D40 0.02724 -0.00014 0.00000 0.00878 0.00885 0.03609 D41 3.06554 -0.00016 0.00000 0.00940 0.00901 3.07455 D42 -1.27580 -0.00060 0.00000 0.02578 0.02764 -1.24815 D43 1.75137 -0.00022 0.00000 0.03298 0.03422 1.78559 D44 0.25482 -0.00017 0.00000 -0.01442 -0.01427 0.24055 D45 -3.00120 0.00022 0.00000 -0.00722 -0.00769 -3.00889 D46 -2.95460 -0.00098 0.00000 -0.02605 -0.02528 -2.97987 D47 0.07257 -0.00059 0.00000 -0.01885 -0.01870 0.05387 D48 0.11488 -0.00016 0.00000 -0.01158 -0.01148 0.10340 D49 -2.91681 -0.00049 0.00000 -0.01842 -0.01772 -2.93453 D50 -3.12592 -0.00018 0.00000 -0.01107 -0.01140 -3.13732 D51 0.12558 -0.00051 0.00000 -0.01790 -0.01764 0.10793 Item Value Threshold Converged? Maximum Force 0.004490 0.000450 NO RMS Force 0.000846 0.000300 NO Maximum Displacement 0.405207 0.001800 NO RMS Displacement 0.066813 0.001200 NO Predicted change in Energy=-5.760427D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.210253 0.497387 -0.673537 2 8 0 -0.751385 -0.781329 -1.058866 3 8 0 -2.113192 1.522500 -0.995025 4 6 0 1.139732 0.886741 0.497061 5 6 0 1.742182 -0.431808 0.168608 6 6 0 -0.039046 0.852550 1.390957 7 1 0 -0.414921 1.829365 1.707544 8 6 0 0.932911 -1.619494 0.506942 9 1 0 1.199436 -2.546202 -0.001595 10 6 0 -0.484932 -0.294658 1.963797 11 1 0 -1.254471 -0.293235 2.734167 12 6 0 -0.024916 -1.576243 1.460108 13 1 0 -0.539776 -2.472361 1.798854 14 6 0 1.611973 2.048457 0.017640 15 1 0 2.465143 2.120631 -0.640975 16 1 0 1.184983 3.011515 0.257143 17 6 0 2.974152 -0.567511 -0.344974 18 1 0 3.416288 -1.524788 -0.580835 19 1 0 3.627682 0.264017 -0.564175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.412145 0.000000 3 O 1.403392 2.676980 0.000000 4 C 2.654115 2.963054 3.634835 0.000000 5 C 3.207722 2.801202 4.476301 1.486405 0.000000 6 C 2.400000 3.029624 3.231691 1.479776 2.513262 7 H 2.841877 3.818633 3.206582 2.184206 3.483435 8 C 3.235409 2.447678 4.626745 2.514773 1.476477 9 H 3.939739 2.835190 5.339920 3.469484 2.189567 10 C 2.847623 3.073165 3.835091 2.487278 2.863835 11 H 3.498498 3.857257 4.235702 3.482699 3.947306 12 C 3.202718 2.739503 4.471105 2.889663 2.469886 13 H 3.921946 3.327301 5.122529 3.974792 3.468268 14 C 3.293706 3.840834 3.896020 1.342550 2.488265 15 H 4.018024 4.352247 4.630795 2.138767 2.773634 16 H 3.595019 4.457249 3.829236 2.138756 3.489239 17 C 4.330267 3.799340 5.538211 2.487764 1.341616 18 H 5.050017 4.260369 6.327137 3.487124 2.135158 19 H 4.844795 4.529205 5.892966 2.775590 2.139219 6 7 8 9 10 6 C 0.000000 7 H 1.093471 0.000000 8 C 2.799497 3.892651 0.000000 9 H 3.876152 4.967182 1.090153 0.000000 10 C 1.357588 2.140570 2.426500 3.430644 0.000000 11 H 2.143430 2.502845 3.391775 4.310674 1.088881 12 C 2.429817 3.436785 1.351973 2.139261 1.451819 13 H 3.387054 4.304506 2.136639 2.504382 2.184629 14 C 2.458060 2.648032 3.762234 4.613182 3.697935 15 H 3.465219 3.727619 4.201664 4.877515 4.617510 16 H 2.728537 2.461876 4.644587 5.563756 4.078243 17 C 3.756248 4.630730 2.449304 2.680064 4.167750 18 H 4.634548 5.582579 2.712819 2.508633 4.817457 19 H 4.196881 4.894248 3.457845 3.756356 4.859666 11 12 13 14 15 11 H 0.000000 12 C 2.186582 0.000000 13 H 2.476729 1.087592 0.000000 14 C 4.591246 4.230670 5.314182 0.000000 15 H 5.572599 4.927659 6.006486 1.080223 0.000000 16 H 4.796661 4.894743 5.951853 1.080354 1.799750 17 C 5.238090 3.642839 4.535652 2.971584 2.751875 18 H 5.858494 4.001248 4.712881 4.047444 3.767941 19 H 5.918193 4.563524 5.517189 2.754236 2.191897 16 17 18 19 16 H 0.000000 17 C 4.046370 0.000000 18 H 5.124352 1.080506 0.000000 19 H 3.766974 1.080088 1.801330 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 16 0 -1.561570 0.060875 -0.491719 2 8 0 -0.782296 -0.678286 -1.408520 3 8 0 -2.810753 0.670550 -0.298466 4 6 0 0.700885 0.904214 0.610280 5 6 0 1.637305 0.168867 -0.279541 6 6 0 -0.170131 0.065970 1.463753 7 1 0 -0.783752 0.612091 2.185486 8 6 0 1.383806 -1.276962 -0.438614 9 1 0 1.838799 -1.754296 -1.306696 10 6 0 -0.055386 -1.285790 1.514985 11 1 0 -0.591916 -1.882531 2.250986 12 6 0 0.700378 -1.982946 0.490011 13 1 0 0.614515 -3.066009 0.440435 14 6 0 0.625329 2.244098 0.648242 15 1 0 1.236781 2.894737 0.040232 16 1 0 -0.046814 2.786621 1.297131 17 6 0 2.697922 0.745567 -0.864726 18 1 0 3.382669 0.212661 -1.508641 19 1 0 2.958568 1.786509 -0.741875 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4480426 0.9447578 0.8219220 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 343.8843774330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999800 0.003006 0.006311 0.018759 Ang= 2.29 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) = 0.311560878868E-02 A.U. after 15 cycles NFock= 14 Conv=0.78D-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 16 -0.006156991 -0.001416477 -0.012565108 2 8 -0.005261999 0.000946606 -0.005834046 3 8 -0.001721129 0.000235364 -0.000509441 4 6 0.000560327 0.000064950 -0.000375480 5 6 0.001096175 -0.000208357 0.000525201 6 6 0.007583828 0.004177898 0.014269766 7 1 -0.001139586 -0.000244487 0.000446664 8 6 0.004933438 -0.003447307 0.003820591 9 1 0.000015471 -0.000314887 0.000455923 10 6 0.000524925 -0.000079053 -0.000893412 11 1 0.000191972 0.000007972 -0.000075595 12 6 -0.000906328 -0.000039537 0.000415207 13 1 0.000145040 0.000054827 0.000367130 14 6 0.000644384 0.000218253 0.000877052 15 1 0.000011562 -0.000059813 -0.000027634 16 1 -0.000044560 -0.000031133 -0.000081963 17 6 -0.000395349 0.000121550 -0.000820910 18 1 -0.000038243 -0.000024126 0.000020021 19 1 -0.000042937 0.000037758 -0.000013965 ------------------------------------------------------------------- Cartesian Forces: Max 0.014269766 RMS 0.003248020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015149994 RMS 0.001775174 Search for a saddle point. Step number 50 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00308 0.00268 0.00974 0.01200 0.01597 Eigenvalues --- 0.01741 0.01767 0.01927 0.02004 0.02244 Eigenvalues --- 0.02468 0.02531 0.03450 0.03861 0.04397 Eigenvalues --- 0.04611 0.04891 0.05378 0.06341 0.07696 Eigenvalues --- 0.08474 0.08625 0.09383 0.10082 0.10317 Eigenvalues --- 0.10620 0.10869 0.11598 0.13514 0.14443 Eigenvalues --- 0.16044 0.24602 0.25376 0.26559 0.26840 Eigenvalues --- 0.26924 0.27739 0.27902 0.28063 0.31503 Eigenvalues --- 0.33864 0.37285 0.40202 0.47735 0.51955 Eigenvalues --- 0.53747 0.67737 0.77317 0.794551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D6 D8 D7 A3 1 0.66018 -0.41602 -0.41047 -0.40020 -0.07795 D15 D13 D14 D31 D12 1 0.07440 0.06665 0.06634 -0.06429 0.05859 RFO step: Lambda0=1.203524546D-04 Lambda=-4.89561995D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05305992 RMS(Int)= 0.00163151 Iteration 2 RMS(Cart)= 0.00159966 RMS(Int)= 0.00095831 Iteration 3 RMS(Cart)= 0.00000503 RMS(Int)= 0.00095831 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00095831 Iteration 1 RMS(Cart)= 0.00009961 RMS(Int)= 0.00003669 Iteration 2 RMS(Cart)= 0.00001992 RMS(Int)= 0.00003968 Iteration 3 RMS(Cart)= 0.00000433 RMS(Int)= 0.00004105 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.00004138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66857 0.00105 0.00000 0.00757 0.00809 2.67665 R2 2.65203 0.00140 0.00000 0.00587 0.00587 2.65789 R3 4.53534 0.01515 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.00835 0.00000 0.00000 0.00000 4.62544 R5 2.80890 0.00127 0.00000 -0.00174 -0.00251 2.80639 R6 2.79637 0.00124 0.00000 0.00197 0.00209 2.79847 R7 2.53705 0.00005 0.00000 0.00041 0.00041 2.53746 R8 2.79014 0.00114 0.00000 -0.00534 -0.00621 2.78393 R9 2.53529 -0.00014 0.00000 0.00072 0.00072 2.53601 R10 2.06636 0.00030 0.00000 -0.00004 -0.00004 2.06632 R11 2.56547 -0.00005 0.00000 -0.00072 -0.00102 2.56445 R12 2.06009 0.00006 0.00000 0.00066 0.00066 2.06075 R13 2.55486 0.00085 0.00000 0.00559 0.00617 2.56103 R14 2.05769 -0.00019 0.00000 0.00070 0.00070 2.05838 R15 2.74354 0.00034 0.00000 -0.00332 -0.00309 2.74045 R16 2.05525 0.00000 0.00000 -0.00030 -0.00030 2.05495 R17 2.04133 0.00002 0.00000 0.00011 0.00011 2.04143 R18 2.04157 -0.00003 0.00000 -0.00052 -0.00052 2.04105 R19 2.04186 0.00000 0.00000 0.00005 0.00005 2.04191 R20 2.04107 0.00001 0.00000 -0.00007 -0.00007 2.04100 A1 2.51154 -0.00053 0.00000 -0.03513 -0.03818 2.47336 A2 1.78253 -0.00113 0.00000 0.00341 0.00157 1.78410 A3 1.98552 0.00161 0.00000 0.04278 0.03918 2.02470 A4 1.93812 0.00024 0.00000 0.00032 -0.00024 1.93789 A5 2.02178 0.00009 0.00000 0.01135 0.01154 2.03332 A6 2.14852 -0.00010 0.00000 -0.00023 -0.00033 2.14819 A7 2.11286 0.00002 0.00000 -0.01108 -0.01118 2.10168 A8 2.02726 0.00037 0.00000 0.00037 -0.00078 2.02648 A9 2.14897 -0.00033 0.00000 0.00014 0.00056 2.14953 A10 2.10560 -0.00004 0.00000 0.00086 0.00125 2.10685 A11 1.44298 0.00034 0.00000 0.01291 0.01297 1.45594 A12 1.78595 0.00043 0.00000 -0.00546 -0.00569 1.78026 A13 1.64851 -0.00085 0.00000 -0.00720 -0.00710 1.64141 A14 2.01316 0.00106 0.00000 0.01398 0.01345 2.02661 A15 2.13655 -0.00088 0.00000 -0.00803 -0.00800 2.12855 A16 2.11743 -0.00017 0.00000 -0.00583 -0.00535 2.11208 A17 1.52590 0.00089 0.00000 -0.04070 -0.04097 1.48494 A18 1.73241 -0.00086 0.00000 0.01722 0.01812 1.75053 A19 1.52332 0.00037 0.00000 0.02983 0.02917 1.55249 A20 2.02963 0.00059 0.00000 0.00354 0.00367 2.03330 A21 2.12250 -0.00081 0.00000 0.00454 0.00478 2.12728 A22 2.12855 0.00018 0.00000 -0.00864 -0.00901 2.11954 A23 2.12885 -0.00052 0.00000 -0.00278 -0.00236 2.12650 A24 2.08919 0.00111 0.00000 0.00423 0.00335 2.09254 A25 2.06069 -0.00057 0.00000 -0.00126 -0.00080 2.05989 A26 2.09130 0.00012 0.00000 0.00125 0.00126 2.09256 A27 2.12776 0.00009 0.00000 0.00006 0.00000 2.12776 A28 2.05927 -0.00018 0.00000 0.00032 0.00022 2.05950 A29 2.15718 -0.00008 0.00000 0.00098 0.00097 2.15815 A30 2.15696 0.00004 0.00000 -0.00171 -0.00172 2.15524 A31 1.96900 0.00004 0.00000 0.00080 0.00079 1.96979 A32 2.15188 -0.00003 0.00000 -0.00069 -0.00069 2.15118 A33 2.15969 -0.00003 0.00000 0.00048 0.00048 2.16017 A34 1.97162 0.00007 0.00000 0.00020 0.00020 1.97182 D1 -3.09325 0.00089 0.00000 -0.09901 -0.09316 3.09677 D2 -0.05861 0.00023 0.00000 0.06895 0.06899 0.01038 D3 1.17264 -0.00035 0.00000 -0.06557 -0.06627 1.10637 D4 -3.11324 0.00078 0.00000 -0.04867 -0.04997 3.11998 D5 -0.95922 0.00044 0.00000 -0.05836 -0.05905 -1.01828 D6 -2.03773 -0.00088 0.00000 0.03758 0.04055 -1.99718 D7 -0.04042 0.00026 0.00000 0.05448 0.05685 0.01643 D8 2.11359 -0.00008 0.00000 0.04479 0.04776 2.16136 D9 -1.04040 0.00038 0.00000 -0.08106 -0.08075 -1.12116 D10 -3.06889 -0.00033 0.00000 -0.07867 -0.07814 3.13615 D11 1.08592 -0.00054 0.00000 -0.07554 -0.07553 1.01039 D12 0.23460 -0.00011 0.00000 -0.05957 -0.05981 0.17478 D13 -2.85136 -0.00011 0.00000 -0.08791 -0.08832 -2.93967 D14 -2.89923 -0.00024 0.00000 -0.06453 -0.06459 -2.96382 D15 0.29800 -0.00024 0.00000 -0.09287 -0.09309 0.20491 D16 -1.49454 0.00077 0.00000 0.03733 0.03751 -1.45703 D17 3.03960 0.00018 0.00000 0.03809 0.03827 3.07787 D18 0.08737 0.00008 0.00000 0.03790 0.03814 0.12551 D19 1.63946 0.00090 0.00000 0.04222 0.04220 1.68165 D20 -0.10959 0.00031 0.00000 0.04299 0.04296 -0.06663 D21 -3.06182 0.00020 0.00000 0.04280 0.04283 -3.01899 D22 -0.00231 0.00008 0.00000 0.00118 0.00106 -0.00125 D23 -3.13316 -0.00001 0.00000 -0.00787 -0.00800 -3.14116 D24 -3.13574 -0.00005 0.00000 -0.00412 -0.00400 -3.13974 D25 0.01659 -0.00015 0.00000 -0.01318 -0.01306 0.00354 D26 1.08142 0.00110 0.00000 0.05532 0.05420 1.13562 D27 2.81034 0.00059 0.00000 0.05459 0.05433 2.86467 D28 -0.40585 0.00003 0.00000 0.04590 0.04593 -0.35993 D29 -2.11433 0.00109 0.00000 0.08288 0.08194 -2.03239 D30 -0.38541 0.00059 0.00000 0.08215 0.08206 -0.30335 D31 2.68158 0.00002 0.00000 0.07346 0.07366 2.75524 D32 3.13694 0.00000 0.00000 0.01445 0.01453 -3.13171 D33 -0.00261 -0.00002 0.00000 0.01817 0.01825 0.01564 D34 0.05340 -0.00001 0.00000 -0.01510 -0.01518 0.03823 D35 -3.08615 -0.00003 0.00000 -0.01138 -0.01146 -3.09761 D36 -1.83737 -0.00024 0.00000 0.01122 0.01137 -1.82599 D37 1.20110 -0.00007 0.00000 0.01333 0.01353 1.21463 D38 2.97721 -0.00010 0.00000 0.00057 0.00060 2.97781 D39 -0.26751 0.00008 0.00000 0.00268 0.00276 -0.26476 D40 0.03609 -0.00033 0.00000 -0.00170 -0.00150 0.03459 D41 3.07455 -0.00015 0.00000 0.00041 0.00065 3.07521 D42 -1.24815 -0.00109 0.00000 0.02618 0.02677 -1.22138 D43 1.78559 -0.00080 0.00000 0.04426 0.04472 1.83031 D44 0.24055 0.00027 0.00000 -0.00368 -0.00377 0.23678 D45 -3.00889 0.00056 0.00000 0.01439 0.01417 -2.99472 D46 -2.97987 -0.00031 0.00000 -0.01230 -0.01201 -2.99188 D47 0.05387 -0.00003 0.00000 0.00577 0.00594 0.05981 D48 0.10340 -0.00027 0.00000 -0.01967 -0.01960 0.08380 D49 -2.93453 -0.00056 0.00000 -0.03702 -0.03683 -2.97136 D50 -3.13732 -0.00010 0.00000 -0.01775 -0.01763 3.12824 D51 0.10793 -0.00039 0.00000 -0.03510 -0.03486 0.07307 Item Value Threshold Converged? Maximum Force 0.001617 0.000450 NO RMS Force 0.000448 0.000300 NO Maximum Displacement 0.197854 0.001800 NO RMS Displacement 0.052987 0.001200 NO Predicted change in Energy=-2.163127D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.212429 0.472363 -0.675833 2 8 0 -0.682423 -0.775111 -1.087121 3 8 0 -2.090473 1.489680 -1.090965 4 6 0 1.141853 0.883669 0.518571 5 6 0 1.734835 -0.432749 0.170907 6 6 0 -0.054850 0.859760 1.390550 7 1 0 -0.449468 1.833597 1.693116 8 6 0 0.941600 -1.618504 0.538415 9 1 0 1.223065 -2.558675 0.062964 10 6 0 -0.501187 -0.285111 1.966424 11 1 0 -1.285294 -0.280238 2.722478 12 6 0 -0.022109 -1.568266 1.489944 13 1 0 -0.514612 -2.465514 1.857229 14 6 0 1.639160 2.050740 0.078505 15 1 0 2.507018 2.128941 -0.560017 16 1 0 1.213481 3.011652 0.327525 17 6 0 2.935014 -0.565551 -0.414665 18 1 0 3.364030 -1.522126 -0.676315 19 1 0 3.574380 0.266977 -0.668874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.416423 0.000000 3 O 1.406496 2.666814 0.000000 4 C 2.671781 2.942411 3.661391 0.000000 5 C 3.197273 2.746449 4.463298 1.485076 0.000000 6 C 2.400001 3.034057 3.270852 1.480885 2.522118 7 H 2.836721 3.819600 3.249966 2.194134 3.496373 8 C 3.238203 2.447678 4.637796 2.510252 1.473193 9 H 3.957858 2.852136 5.357263 3.473313 2.189320 10 C 2.839216 3.097916 3.875995 2.482319 2.871493 11 H 3.481412 3.888624 4.280568 3.478927 3.956634 12 C 3.204936 2.776035 4.504470 2.882769 2.473076 13 H 3.941379 3.399238 5.178682 3.968993 3.469269 14 C 3.345423 3.838471 3.948747 1.342768 2.487048 15 H 4.073321 4.345560 4.671989 2.139562 2.773584 16 H 3.652363 4.464891 3.904436 2.137742 3.487153 17 C 4.283312 3.685372 5.471460 2.487286 1.342000 18 H 4.992190 4.135284 6.244558 3.486211 2.135136 19 H 4.791218 4.402414 5.810656 2.776242 2.139808 6 7 8 9 10 6 C 0.000000 7 H 1.093448 0.000000 8 C 2.803719 3.896846 0.000000 9 H 3.883458 4.974617 1.090503 0.000000 10 C 1.357047 2.136889 2.428741 3.430058 0.000000 11 H 2.141872 2.495292 3.394134 4.307685 1.089250 12 C 2.430280 3.434615 1.355237 2.137203 1.450185 13 H 3.389191 4.302735 2.139451 2.499517 2.183177 14 C 2.451442 2.648865 3.763171 4.628183 3.688024 15 H 3.461026 3.728894 4.207188 4.900039 4.610840 16 H 2.714650 2.453173 4.642924 5.576614 4.061370 17 C 3.772215 4.653319 2.447605 2.670476 4.189954 18 H 4.651242 5.605163 2.711646 2.490923 4.842952 19 H 4.214728 4.921855 3.456027 3.748144 4.884654 11 12 13 14 15 11 H 0.000000 12 C 2.184901 0.000000 13 H 2.473467 1.087434 0.000000 14 C 4.580009 4.224829 5.310286 0.000000 15 H 5.564220 4.926272 6.006857 1.080279 0.000000 16 H 4.776632 4.884009 5.943538 1.080076 1.800041 17 C 5.266315 3.657533 4.546568 2.960985 2.732141 18 H 5.891544 4.020042 4.727863 4.038602 3.752104 19 H 5.951231 4.578575 5.528794 2.735957 2.148958 16 17 18 19 16 H 0.000000 17 C 4.038676 0.000000 18 H 5.117392 1.080533 0.000000 19 H 3.754983 1.080053 1.801442 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 16 0 -1.566225 0.049726 -0.476437 2 8 0 -0.749393 -0.601800 -1.432762 3 8 0 -2.809415 0.693612 -0.341838 4 6 0 0.710692 0.880184 0.648021 5 6 0 1.623008 0.172521 -0.285973 6 6 0 -0.173800 0.030823 1.478250 7 1 0 -0.798226 0.554487 2.207288 8 6 0 1.389485 -1.272784 -0.449854 9 1 0 1.859923 -1.747016 -1.311822 10 6 0 -0.057711 -1.321073 1.500036 11 1 0 -0.602287 -1.933078 2.217916 12 6 0 0.710091 -1.997221 0.472252 13 1 0 0.651875 -3.081933 0.422018 14 6 0 0.664342 2.217915 0.754571 15 1 0 1.283541 2.886485 0.174390 16 1 0 0.003852 2.739255 1.431715 17 6 0 2.629450 0.781762 -0.931622 18 1 0 3.288625 0.270311 -1.618250 19 1 0 2.869421 1.828621 -0.817542 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4280292 0.9438659 0.8296623 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 343.7940115524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 -0.011730 -0.001512 -0.000327 Ang= -1.36 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) = 0.294849619485E-02 A.U. after 15 cycles NFock= 14 Conv=0.67D-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 16 -0.007017667 -0.002855601 -0.014482434 2 8 -0.005850494 0.002785698 -0.004650281 3 8 -0.000039743 -0.000379543 0.000065885 4 6 -0.000022479 0.002823804 0.000783486 5 6 0.000433413 0.000496585 -0.001028123 6 6 0.007826596 0.002859271 0.013349510 7 1 -0.000122715 -0.000011717 -0.000152161 8 6 0.002144232 -0.005200483 0.007602105 9 1 -0.000010159 -0.000034602 -0.000029177 10 6 -0.000176331 -0.000574965 0.000122541 11 1 0.000263821 -0.000102708 0.000017136 12 6 0.002003277 -0.000392472 -0.001435896 13 1 -0.000123594 0.000065020 -0.000236617 14 6 0.000295403 0.000350594 0.000034307 15 1 0.000137283 -0.000008559 0.000123561 16 1 0.000171690 0.000212481 0.000065631 17 6 0.000191457 -0.000055250 -0.000022204 18 1 -0.000024055 0.000000143 0.000010509 19 1 -0.000079935 0.000022305 -0.000137779 ------------------------------------------------------------------- Cartesian Forces: Max 0.014482434 RMS 0.003467277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015231121 RMS 0.001798510 Search for a saddle point. Step number 51 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00309 0.00256 0.00983 0.01202 0.01581 Eigenvalues --- 0.01713 0.01764 0.01926 0.01992 0.02238 Eigenvalues --- 0.02442 0.02529 0.03280 0.03775 0.04399 Eigenvalues --- 0.04605 0.04834 0.05094 0.06339 0.07579 Eigenvalues --- 0.08474 0.08624 0.09389 0.10084 0.10373 Eigenvalues --- 0.10621 0.10869 0.11597 0.13541 0.14439 Eigenvalues --- 0.16005 0.24607 0.25378 0.26560 0.26840 Eigenvalues --- 0.26924 0.27736 0.27901 0.28062 0.31504 Eigenvalues --- 0.33777 0.37281 0.40236 0.47712 0.51931 Eigenvalues --- 0.53709 0.67803 0.77326 0.794531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D6 D8 D7 D15 1 0.62056 -0.43654 -0.42763 -0.41558 0.08479 D14 D13 D12 D31 D28 1 0.08439 0.07386 0.07345 -0.06254 -0.06208 RFO step: Lambda0=1.155640268D-07 Lambda=-1.87658253D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02177723 RMS(Int)= 0.00012366 Iteration 2 RMS(Cart)= 0.00019522 RMS(Int)= 0.00004145 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004145 Iteration 1 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67665 -0.00107 0.00000 -0.00150 -0.00155 2.67511 R2 2.65789 -0.00027 0.00000 0.00084 0.00084 2.65873 R3 4.53534 0.01523 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.00839 0.00000 0.00000 0.00000 4.62544 R5 2.80639 0.00190 0.00000 0.00592 0.00594 2.81233 R6 2.79847 0.00013 0.00000 -0.00278 -0.00277 2.79570 R7 2.53746 0.00063 0.00000 0.00036 0.00036 2.53782 R8 2.78393 0.00261 0.00000 0.00829 0.00829 2.79222 R9 2.53601 0.00015 0.00000 0.00041 0.00041 2.53642 R10 2.06632 -0.00001 0.00000 0.00067 0.00067 2.06699 R11 2.56445 0.00107 0.00000 0.00191 0.00192 2.56637 R12 2.06075 0.00004 0.00000 0.00011 0.00011 2.06086 R13 2.56103 -0.00236 0.00000 -0.00621 -0.00619 2.55483 R14 2.05838 -0.00018 0.00000 -0.00048 -0.00048 2.05790 R15 2.74045 0.00068 0.00000 -0.00090 -0.00087 2.73958 R16 2.05495 -0.00008 0.00000 0.00045 0.00045 2.05540 R17 2.04143 0.00004 0.00000 0.00023 0.00023 2.04166 R18 2.04105 0.00014 0.00000 0.00015 0.00015 2.04120 R19 2.04191 -0.00001 0.00000 -0.00007 -0.00007 2.04184 R20 2.04100 0.00000 0.00000 0.00006 0.00006 2.04106 A1 2.47336 0.00051 0.00000 0.00725 0.00727 2.48063 A2 1.78410 -0.00134 0.00000 0.00431 0.00427 1.78837 A3 2.02470 0.00085 0.00000 -0.01139 -0.01138 2.01332 A4 1.93789 0.00062 0.00000 -0.00390 -0.00392 1.93396 A5 2.03332 -0.00110 0.00000 -0.00696 -0.00710 2.02621 A6 2.14819 0.00028 0.00000 0.00139 0.00146 2.14965 A7 2.10168 0.00082 0.00000 0.00557 0.00564 2.10732 A8 2.02648 0.00071 0.00000 0.00667 0.00654 2.03302 A9 2.14953 -0.00034 0.00000 -0.00245 -0.00239 2.14714 A10 2.10685 -0.00038 0.00000 -0.00422 -0.00416 2.10269 A11 1.45594 0.00045 0.00000 0.00482 0.00486 1.46081 A12 1.78026 0.00041 0.00000 -0.00269 -0.00271 1.77755 A13 1.64141 -0.00088 0.00000 0.00238 0.00236 1.64377 A14 2.02661 -0.00031 0.00000 -0.00267 -0.00262 2.02399 A15 2.12855 0.00001 0.00000 0.00250 0.00242 2.13097 A16 2.11208 0.00032 0.00000 -0.00065 -0.00063 2.11145 A17 1.48494 0.00044 0.00000 -0.01555 -0.01556 1.46937 A18 1.75053 -0.00088 0.00000 -0.00202 -0.00210 1.74844 A19 1.55249 0.00059 0.00000 0.01260 0.01261 1.56510 A20 2.03330 0.00031 0.00000 -0.00297 -0.00293 2.03037 A21 2.12728 -0.00054 0.00000 -0.00096 -0.00101 2.12627 A22 2.11954 0.00021 0.00000 0.00425 0.00426 2.12380 A23 2.12650 -0.00015 0.00000 -0.00071 -0.00070 2.12580 A24 2.09254 0.00059 0.00000 0.00259 0.00257 2.09511 A25 2.05989 -0.00043 0.00000 -0.00154 -0.00153 2.05836 A26 2.09256 0.00035 0.00000 -0.00062 -0.00065 2.09191 A27 2.12776 -0.00023 0.00000 0.00064 0.00063 2.12839 A28 2.05950 -0.00011 0.00000 -0.00069 -0.00070 2.05880 A29 2.15815 -0.00015 0.00000 -0.00085 -0.00086 2.15730 A30 2.15524 0.00026 0.00000 0.00169 0.00168 2.15692 A31 1.96979 -0.00011 0.00000 -0.00084 -0.00085 1.96894 A32 2.15118 -0.00002 0.00000 0.00023 0.00023 2.15142 A33 2.16017 -0.00001 0.00000 0.00016 0.00016 2.16033 A34 1.97182 0.00003 0.00000 -0.00038 -0.00038 1.97144 D1 3.09677 0.00088 0.00000 0.01621 0.01621 3.11298 D2 0.01038 0.00039 0.00000 0.01198 0.01199 0.02237 D3 1.10637 0.00071 0.00000 -0.00318 -0.00327 1.10309 D4 3.11998 0.00045 0.00000 -0.00496 -0.00501 3.11497 D5 -1.01828 0.00061 0.00000 -0.00553 -0.00557 -1.02384 D6 -1.99718 0.00036 0.00000 -0.00666 -0.00669 -2.00388 D7 0.01643 0.00011 0.00000 -0.00844 -0.00843 0.00800 D8 2.16136 0.00027 0.00000 -0.00901 -0.00899 2.15237 D9 -1.12116 0.00043 0.00000 -0.01284 -0.01268 -1.13384 D10 3.13615 0.00004 0.00000 -0.00735 -0.00732 3.12884 D11 1.01039 -0.00021 0.00000 -0.01405 -0.01405 0.99634 D12 0.17478 -0.00018 0.00000 -0.03220 -0.03218 0.14260 D13 -2.93967 0.00004 0.00000 -0.03181 -0.03176 -2.97144 D14 -2.96382 -0.00024 0.00000 -0.03679 -0.03681 -3.00062 D15 0.20491 -0.00002 0.00000 -0.03641 -0.03639 0.16852 D16 -1.45703 0.00084 0.00000 0.02239 0.02231 -1.43472 D17 3.07787 0.00015 0.00000 0.02301 0.02295 3.10081 D18 0.12551 0.00007 0.00000 0.02794 0.02789 0.15340 D19 1.68165 0.00090 0.00000 0.02685 0.02681 1.70847 D20 -0.06663 0.00021 0.00000 0.02747 0.02745 -0.03919 D21 -3.01899 0.00013 0.00000 0.03239 0.03239 -2.98660 D22 -0.00125 -0.00012 0.00000 -0.00331 -0.00328 -0.00452 D23 -3.14116 0.00017 0.00000 0.00301 0.00304 -3.13812 D24 -3.13974 -0.00018 0.00000 -0.00806 -0.00809 3.13536 D25 0.00354 0.00011 0.00000 -0.00174 -0.00177 0.00176 D26 1.13562 0.00104 0.00000 0.02590 0.02599 1.16161 D27 2.86467 0.00027 0.00000 0.01603 0.01610 2.88076 D28 -0.35993 -0.00001 0.00000 0.02064 0.02070 -0.33922 D29 -2.03239 0.00082 0.00000 0.02555 0.02560 -2.00679 D30 -0.30335 0.00005 0.00000 0.01568 0.01572 -0.28763 D31 2.75524 -0.00023 0.00000 0.02029 0.02032 2.77556 D32 -3.13171 -0.00011 0.00000 -0.00192 -0.00194 -3.13365 D33 0.01564 -0.00025 0.00000 -0.00603 -0.00604 0.00960 D34 0.03823 0.00011 0.00000 -0.00168 -0.00166 0.03656 D35 -3.09761 -0.00003 0.00000 -0.00579 -0.00577 -3.10338 D36 -1.82599 -0.00020 0.00000 -0.00698 -0.00697 -1.83296 D37 1.21463 -0.00009 0.00000 -0.00296 -0.00297 1.21166 D38 2.97781 -0.00019 0.00000 -0.01417 -0.01422 2.96359 D39 -0.26476 -0.00007 0.00000 -0.01015 -0.01021 -0.27497 D40 0.03459 -0.00020 0.00000 -0.00882 -0.00884 0.02575 D41 3.07521 -0.00009 0.00000 -0.00480 -0.00484 3.07037 D42 -1.22138 -0.00090 0.00000 0.00754 0.00758 -1.21380 D43 1.83031 -0.00082 0.00000 -0.00155 -0.00154 1.82877 D44 0.23678 0.00004 0.00000 -0.00282 -0.00280 0.23398 D45 -2.99472 0.00013 0.00000 -0.01191 -0.01192 -3.00664 D46 -2.99188 -0.00025 0.00000 0.00166 0.00169 -2.99019 D47 0.05981 -0.00017 0.00000 -0.00743 -0.00743 0.05238 D48 0.08380 -0.00020 0.00000 -0.00443 -0.00445 0.07936 D49 -2.97136 -0.00027 0.00000 0.00424 0.00424 -2.96712 D50 3.12824 -0.00008 0.00000 -0.00053 -0.00056 3.12767 D51 0.07307 -0.00016 0.00000 0.00814 0.00813 0.08120 Item Value Threshold Converged? Maximum Force 0.002551 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.077937 0.001800 NO RMS Displacement 0.021782 0.001200 NO Predicted change in Energy=-9.533597D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.205234 0.453811 -0.690264 2 8 0 -0.662945 -0.788479 -1.098405 3 8 0 -2.092170 1.466555 -1.099130 4 6 0 1.141308 0.892521 0.522369 5 6 0 1.726233 -0.429366 0.168431 6 6 0 -0.063254 0.862263 1.380738 7 1 0 -0.468164 1.835647 1.672241 8 6 0 0.941468 -1.621130 0.551953 9 1 0 1.230174 -2.562109 0.082345 10 6 0 -0.504739 -0.281684 1.964533 11 1 0 -1.288203 -0.274589 2.720869 12 6 0 -0.019122 -1.566873 1.501752 13 1 0 -0.512087 -2.462286 1.873569 14 6 0 1.656419 2.059801 0.103255 15 1 0 2.536185 2.136007 -0.519218 16 1 0 1.239317 3.022918 0.358532 17 6 0 2.916179 -0.564022 -0.437734 18 1 0 3.341324 -1.521323 -0.702881 19 1 0 3.548901 0.267872 -0.710117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.415606 0.000000 3 O 1.406940 2.669806 0.000000 4 C 2.677537 2.950932 3.662534 0.000000 5 C 3.179758 2.728004 4.447633 1.488219 0.000000 6 C 2.400000 3.038211 3.260585 1.479420 2.517987 7 H 2.834461 3.821054 3.233283 2.191367 3.493867 8 C 3.233699 2.447678 4.632800 2.521756 1.477581 9 H 3.952710 2.850235 5.353877 3.483675 2.191364 10 C 2.842463 3.108611 3.868115 2.483559 2.867931 11 H 3.489023 3.904085 4.274381 3.478228 3.952938 12 C 3.208576 2.789484 4.501534 2.890399 2.473445 13 H 3.944276 3.414238 5.173915 3.976705 3.471359 14 C 3.376082 3.864729 3.981155 1.342959 2.490999 15 H 4.105758 4.372929 4.712339 2.139355 2.776693 16 H 3.698122 4.502000 3.955483 2.138934 3.491631 17 C 4.252740 3.646504 5.444654 2.488672 1.342214 18 H 4.957066 4.089947 6.213476 3.488259 2.135432 19 H 4.757811 4.359620 5.780126 2.775916 2.140118 6 7 8 9 10 6 C 0.000000 7 H 1.093802 0.000000 8 C 2.804210 3.897616 0.000000 9 H 3.883955 4.975176 1.090562 0.000000 10 C 1.358065 2.137724 2.425080 3.428249 0.000000 11 H 2.142167 2.495031 3.389513 4.305436 1.088995 12 C 2.432549 3.436255 1.351960 2.136809 1.449724 13 H 3.390716 4.302870 2.137062 2.500784 2.182510 14 C 2.454249 2.650625 3.776472 4.641570 3.690192 15 H 3.462563 3.730793 4.219788 4.913231 4.611016 16 H 2.722136 2.459864 4.657607 5.591859 4.067108 17 C 3.770697 4.654480 2.448763 2.665604 4.189664 18 H 4.649097 5.605591 2.709959 2.481284 4.841901 19 H 4.215761 4.926495 3.458302 3.743432 4.887510 11 12 13 14 15 11 H 0.000000 12 C 2.183303 0.000000 13 H 2.471091 1.087670 0.000000 14 C 4.579528 4.232729 5.318430 0.000000 15 H 5.561931 4.932062 6.013459 1.080401 0.000000 16 H 4.779387 4.894568 5.954008 1.080155 1.799700 17 C 5.266628 3.658320 4.549564 2.960424 2.727856 18 H 5.891428 4.019338 4.729935 4.038961 3.749406 19 H 5.955123 4.581423 5.533608 2.730214 2.133534 16 17 18 19 16 H 0.000000 17 C 4.038817 0.000000 18 H 5.118120 1.080497 0.000000 19 H 3.750528 1.080082 1.801210 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 16 0 -1.561345 0.053466 -0.484277 2 8 0 -0.744758 -0.601644 -1.437144 3 8 0 -2.804140 0.697456 -0.342087 4 6 0 0.716172 0.886319 0.650833 5 6 0 1.610757 0.161175 -0.291866 6 6 0 -0.177764 0.045237 1.476752 7 1 0 -0.805813 0.577544 2.196895 8 6 0 1.379135 -1.291128 -0.434736 9 1 0 1.849209 -1.773895 -1.292227 10 6 0 -0.065487 -1.307692 1.513033 11 1 0 -0.610348 -1.909464 2.238917 12 6 0 0.701051 -1.999874 0.495681 13 1 0 0.634615 -3.084827 0.457097 14 6 0 0.701259 2.224122 0.767445 15 1 0 1.337121 2.881587 0.192391 16 1 0 0.057166 2.757099 1.451414 17 6 0 2.604315 0.761568 -0.965596 18 1 0 3.251552 0.240475 -1.656262 19 1 0 2.842567 1.811161 -0.875216 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4167741 0.9452791 0.8333725 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 343.7352611375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.003234 -0.000992 0.002925 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) = 0.283773334667E-02 A.U. after 14 cycles NFock= 13 Conv=0.52D-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 16 -0.007222160 -0.001889085 -0.014317597 2 8 -0.005858746 0.002384877 -0.004679886 3 8 0.000378082 -0.001046480 0.000180841 4 6 0.000732782 -0.000107996 -0.000153185 5 6 0.000150585 -0.000003771 -0.000427641 6 6 0.006850929 0.002959788 0.014182277 7 1 -0.000234114 -0.000144031 0.000036281 8 6 0.005993010 -0.002261468 0.004280695 9 1 -0.000032175 0.000040759 0.000056666 10 6 0.000098327 0.000773752 0.000060461 11 1 -0.000072384 0.000023965 -0.000080214 12 6 -0.000604472 -0.000435581 0.000179756 13 1 0.000057092 0.000015848 0.000111852 14 6 0.000152694 -0.000270535 0.000536743 15 1 0.000010815 -0.000050487 0.000011786 16 1 -0.000009861 -0.000015957 0.000031973 17 6 -0.000320391 0.000020038 -0.000001450 18 1 -0.000012098 -0.000000022 0.000039306 19 1 -0.000057916 0.000006384 -0.000048666 ------------------------------------------------------------------- Cartesian Forces: Max 0.014317597 RMS 0.003357843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015021711 RMS 0.001717059 Search for a saddle point. Step number 52 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00295 0.00014 0.00946 0.01184 0.01528 Eigenvalues --- 0.01639 0.01765 0.01926 0.01978 0.02238 Eigenvalues --- 0.02463 0.02528 0.03284 0.03767 0.04404 Eigenvalues --- 0.04606 0.04865 0.05109 0.06355 0.07566 Eigenvalues --- 0.08474 0.08623 0.09404 0.10086 0.10346 Eigenvalues --- 0.10621 0.10868 0.11620 0.13595 0.14458 Eigenvalues --- 0.16010 0.24611 0.25378 0.26561 0.26840 Eigenvalues --- 0.26924 0.27738 0.27902 0.28061 0.31523 Eigenvalues --- 0.33756 0.37285 0.40247 0.47698 0.51932 Eigenvalues --- 0.53726 0.67820 0.77334 0.794531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D6 D8 D7 D10 1 0.63725 -0.44887 -0.43888 -0.42732 -0.04292 A1 D11 D3 A3 D2 1 0.04149 -0.04141 -0.04068 -0.04017 0.03965 RFO step: Lambda0=1.810525783D-05 Lambda=-5.54201462D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14774225 RMS(Int)= 0.01112494 Iteration 2 RMS(Cart)= 0.01931149 RMS(Int)= 0.00162518 Iteration 3 RMS(Cart)= 0.00021580 RMS(Int)= 0.00162012 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00162012 Iteration 1 RMS(Cart)= 0.00009448 RMS(Int)= 0.00003310 Iteration 2 RMS(Cart)= 0.00001789 RMS(Int)= 0.00003578 Iteration 3 RMS(Cart)= 0.00000386 RMS(Int)= 0.00003700 Iteration 4 RMS(Cart)= 0.00000084 RMS(Int)= 0.00003729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67511 -0.00093 0.00000 0.00302 0.00363 2.67873 R2 2.65873 -0.00104 0.00000 0.00050 0.00050 2.65924 R3 4.53534 0.01502 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.00819 0.00000 0.00000 0.00000 4.62544 R5 2.81233 0.00025 0.00000 -0.00216 -0.00299 2.80933 R6 2.79570 0.00083 0.00000 0.00769 0.00750 2.80320 R7 2.53782 -0.00042 0.00000 -0.00139 -0.00139 2.53643 R8 2.79222 -0.00001 0.00000 -0.01167 -0.01221 2.78002 R9 2.53642 -0.00034 0.00000 0.00049 0.00049 2.53691 R10 2.06699 -0.00003 0.00000 -0.00157 -0.00157 2.06542 R11 2.56637 -0.00041 0.00000 -0.00719 -0.00779 2.55858 R12 2.06086 -0.00007 0.00000 0.00005 0.00005 2.06091 R13 2.55483 0.00101 0.00000 0.00841 0.00917 2.56400 R14 2.05790 0.00000 0.00000 0.00040 0.00040 2.05830 R15 2.73958 0.00074 0.00000 0.00087 0.00101 2.74059 R16 2.05540 0.00000 0.00000 0.00026 0.00026 2.05566 R17 2.04166 0.00000 0.00000 0.00039 0.00039 2.04205 R18 2.04120 0.00000 0.00000 -0.00056 -0.00056 2.04064 R19 2.04184 -0.00001 0.00000 0.00002 0.00002 2.04186 R20 2.04106 -0.00002 0.00000 -0.00012 -0.00012 2.04094 A1 2.48063 0.00024 0.00000 -0.08114 -0.08204 2.39859 A2 1.78837 -0.00130 0.00000 0.02249 0.02124 1.80962 A3 2.01332 0.00108 0.00000 0.05468 0.05223 2.06555 A4 1.93396 0.00049 0.00000 -0.02247 -0.02343 1.91053 A5 2.02621 0.00037 0.00000 0.02356 0.01719 2.04340 A6 2.14965 -0.00020 0.00000 0.00068 0.00344 2.15309 A7 2.10732 -0.00018 0.00000 -0.02430 -0.02152 2.08580 A8 2.03302 0.00007 0.00000 -0.00416 -0.01057 2.02245 A9 2.14714 -0.00003 0.00000 0.00383 0.00673 2.15387 A10 2.10269 -0.00004 0.00000 0.00121 0.00413 2.10682 A11 1.46081 0.00001 0.00000 0.04484 0.04392 1.50473 A12 1.77755 0.00031 0.00000 -0.02904 -0.02902 1.74852 A13 1.64377 -0.00040 0.00000 0.00436 0.00532 1.64908 A14 2.02399 0.00034 0.00000 0.00471 0.00626 2.03025 A15 2.13097 -0.00034 0.00000 -0.01831 -0.02078 2.11019 A16 2.11145 0.00001 0.00000 0.00922 0.00990 2.12136 A17 1.46937 0.00095 0.00000 -0.05874 -0.06001 1.40936 A18 1.74844 -0.00089 0.00000 0.00317 0.00442 1.75286 A19 1.56510 0.00019 0.00000 0.04918 0.04917 1.61427 A20 2.03037 0.00030 0.00000 0.00482 0.00657 2.03694 A21 2.12627 -0.00039 0.00000 0.00977 0.00813 2.13440 A22 2.12380 0.00007 0.00000 -0.01418 -0.01429 2.10950 A23 2.12580 -0.00007 0.00000 0.00109 0.00210 2.12790 A24 2.09511 0.00012 0.00000 -0.00479 -0.00695 2.08816 A25 2.05836 -0.00004 0.00000 0.00323 0.00439 2.06275 A26 2.09191 0.00018 0.00000 0.00928 0.00849 2.10039 A27 2.12839 -0.00008 0.00000 -0.00345 -0.00301 2.12538 A28 2.05880 -0.00009 0.00000 -0.00604 -0.00565 2.05315 A29 2.15730 -0.00005 0.00000 0.00095 0.00095 2.15824 A30 2.15692 -0.00001 0.00000 -0.00336 -0.00336 2.15356 A31 1.96894 0.00006 0.00000 0.00243 0.00243 1.97138 A32 2.15142 -0.00002 0.00000 -0.00162 -0.00163 2.14979 A33 2.16033 -0.00002 0.00000 0.00106 0.00106 2.16139 A34 1.97144 0.00003 0.00000 0.00057 0.00056 1.97200 D1 3.11298 0.00003 0.00000 -0.06677 -0.06068 3.05230 D2 0.02237 -0.00045 0.00000 0.04736 0.04723 0.06960 D3 1.10309 -0.00010 0.00000 -0.05895 -0.06246 1.04064 D4 3.11497 0.00025 0.00000 -0.04541 -0.04833 3.06664 D5 -1.02384 0.00021 0.00000 -0.04094 -0.04281 -1.06666 D6 -2.00388 -0.00042 0.00000 0.02303 0.02484 -1.97903 D7 0.00800 -0.00008 0.00000 0.03657 0.03897 0.04697 D8 2.15237 -0.00011 0.00000 0.04105 0.04449 2.19686 D9 -1.13384 0.00059 0.00000 -0.07588 -0.07183 -1.20567 D10 3.12884 0.00012 0.00000 -0.07188 -0.06998 3.05886 D11 0.99634 0.00010 0.00000 -0.06798 -0.06705 0.92929 D12 0.14260 -0.00010 0.00000 -0.21617 -0.21647 -0.07387 D13 -2.97144 0.00012 0.00000 -0.25297 -0.25378 3.05797 D14 -3.00062 -0.00018 0.00000 -0.26021 -0.26041 3.02215 D15 0.16852 0.00004 0.00000 -0.29700 -0.29772 -0.12919 D16 -1.43472 0.00051 0.00000 0.14806 0.14906 -1.28565 D17 3.10081 0.00017 0.00000 0.15920 0.16022 -3.02215 D18 0.15340 0.00008 0.00000 0.18309 0.18351 0.33690 D19 1.70847 0.00059 0.00000 0.19093 0.19121 1.89967 D20 -0.03919 0.00025 0.00000 0.20206 0.20236 0.16318 D21 -2.98660 0.00016 0.00000 0.22595 0.22565 -2.76095 D22 -0.00452 0.00003 0.00000 0.00627 0.00575 0.00123 D23 -3.13812 0.00006 0.00000 0.00187 0.00135 -3.13677 D24 3.13536 -0.00005 0.00000 -0.03969 -0.03917 3.09619 D25 0.00176 -0.00003 0.00000 -0.04409 -0.04357 -0.04181 D26 1.16161 0.00097 0.00000 0.15672 0.15509 1.31670 D27 2.88076 0.00043 0.00000 0.13162 0.13047 3.01124 D28 -0.33922 0.00010 0.00000 0.13679 0.13598 -0.20324 D29 -2.00679 0.00076 0.00000 0.19256 0.19137 -1.81542 D30 -0.28763 0.00022 0.00000 0.16746 0.16675 -0.12089 D31 2.77556 -0.00012 0.00000 0.17263 0.17226 2.94782 D32 -3.13365 -0.00014 0.00000 0.00621 0.00656 -3.12709 D33 0.00960 -0.00017 0.00000 0.00051 0.00085 0.01045 D34 0.03656 0.00009 0.00000 -0.03192 -0.03227 0.00430 D35 -3.10338 0.00005 0.00000 -0.03762 -0.03797 -3.14135 D36 -1.83296 -0.00020 0.00000 0.01140 0.01117 -1.82180 D37 1.21166 -0.00009 0.00000 0.00577 0.00596 1.21761 D38 2.96359 0.00005 0.00000 -0.04387 -0.04277 2.92082 D39 -0.27497 0.00016 0.00000 -0.04951 -0.04798 -0.32295 D40 0.02575 -0.00008 0.00000 -0.01810 -0.01762 0.00813 D41 3.07037 0.00003 0.00000 -0.02374 -0.02283 3.04754 D42 -1.21380 -0.00112 0.00000 0.04070 0.04105 -1.17275 D43 1.82877 -0.00090 0.00000 0.03785 0.03867 1.86744 D44 0.23398 0.00015 0.00000 0.00137 0.00051 0.23449 D45 -3.00664 0.00037 0.00000 -0.00148 -0.00187 -3.00850 D46 -2.99019 -0.00019 0.00000 0.00774 0.00723 -2.98296 D47 0.05238 0.00003 0.00000 0.00490 0.00485 0.05723 D48 0.07936 -0.00022 0.00000 -0.04400 -0.04352 0.03584 D49 -2.96712 -0.00043 0.00000 -0.04136 -0.04134 -3.00846 D50 3.12767 -0.00011 0.00000 -0.04951 -0.04863 3.07905 D51 0.08120 -0.00032 0.00000 -0.04688 -0.04646 0.03474 Item Value Threshold Converged? Maximum Force 0.001044 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.614953 0.001800 NO RMS Displacement 0.164230 0.001200 NO Predicted change in Energy=-4.568910D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.187446 0.344482 -0.746717 2 8 0 -0.571419 -0.872523 -1.132443 3 8 0 -2.062922 1.288447 -1.314786 4 6 0 1.150896 0.900493 0.562237 5 6 0 1.700507 -0.415750 0.143293 6 6 0 -0.117409 0.888729 1.331460 7 1 0 -0.570992 1.862468 1.533151 8 6 0 0.970446 -1.598897 0.624305 9 1 0 1.284015 -2.564143 0.225108 10 6 0 -0.537016 -0.232712 1.963486 11 1 0 -1.346574 -0.214542 2.691945 12 6 0 0.011510 -1.519567 1.580905 13 1 0 -0.436944 -2.409226 2.017618 14 6 0 1.768168 2.068094 0.322980 15 1 0 2.713578 2.150877 -0.193798 16 1 0 1.371451 3.024081 0.630879 17 6 0 2.786574 -0.549571 -0.634391 18 1 0 3.175227 -1.507965 -0.947321 19 1 0 3.359940 0.282761 -1.015071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.417524 0.000000 3 O 1.407207 2.632038 0.000000 4 C 2.736851 2.996981 3.741972 0.000000 5 C 3.116143 2.645334 4.381060 1.486635 0.000000 6 C 2.400001 3.062507 3.308687 1.483388 2.533421 7 H 2.807507 3.819105 3.265899 2.198402 3.504525 8 C 3.211373 2.447678 4.614992 2.506664 1.471121 9 H 3.938612 2.854322 5.330639 3.483544 2.189920 10 C 2.846299 3.161537 3.922931 2.469150 2.890176 11 H 3.487439 3.957240 4.338897 3.466457 3.977539 12 C 3.214031 2.849689 4.535773 2.862267 2.477469 13 H 3.973376 3.507481 5.236555 3.948875 3.472138 14 C 3.584794 4.029783 4.238795 1.342223 2.491255 15 H 4.334371 4.562149 4.981501 2.139398 2.779842 16 H 3.952970 4.697613 4.311955 2.136114 3.489765 17 C 4.074897 3.410054 5.230570 2.491997 1.342476 18 H 4.743914 3.804657 5.949215 3.489606 2.134753 19 H 4.555716 4.099273 5.523465 2.783769 2.140898 6 7 8 9 10 6 C 0.000000 7 H 1.092971 0.000000 8 C 2.805669 3.896547 0.000000 9 H 3.887200 4.974627 1.090589 0.000000 10 C 1.353941 2.139187 2.435633 3.431280 0.000000 11 H 2.139854 2.501660 3.400023 4.304174 1.089205 12 C 2.424609 3.432164 1.356811 2.132743 1.450256 13 H 3.383700 4.301168 2.139790 2.489738 2.179486 14 C 2.441994 2.641679 3.764835 4.658498 3.646758 15 H 3.454551 3.722088 4.215283 4.944749 4.571842 16 H 2.695783 2.436499 4.640342 5.603619 4.003098 17 C 3.790302 4.667914 2.446165 2.656110 4.230321 18 H 4.666737 5.616647 2.709121 2.463085 4.886698 19 H 4.238556 4.943799 3.455123 3.735287 4.931915 11 12 13 14 15 11 H 0.000000 12 C 2.186754 0.000000 13 H 2.469571 1.087807 0.000000 14 C 4.530348 4.188023 5.270742 0.000000 15 H 5.514306 4.891104 5.967470 1.080608 0.000000 16 H 4.703652 4.837016 5.891873 1.079859 1.801078 17 C 5.315983 3.680952 4.569742 2.967471 2.737128 18 H 5.946755 4.049836 4.759298 4.047429 3.764046 19 H 6.011702 4.604287 5.555207 2.740718 2.140591 16 17 18 19 16 H 0.000000 17 C 4.046538 0.000000 18 H 5.126769 1.080507 0.000000 19 H 3.765379 1.080019 1.801501 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 16 0 -1.567430 0.094492 -0.440318 2 8 0 -0.791340 -0.559682 -1.429819 3 8 0 -2.773363 0.817152 -0.379327 4 6 0 0.817660 0.845205 0.672395 5 6 0 1.548216 0.097700 -0.384775 6 6 0 -0.149241 0.078673 1.495784 7 1 0 -0.762621 0.659453 2.189359 8 6 0 1.299985 -1.351473 -0.434553 9 1 0 1.727738 -1.893326 -1.278832 10 6 0 -0.083902 -1.271754 1.568147 11 1 0 -0.643336 -1.836305 2.312917 12 6 0 0.648039 -2.009690 0.556734 13 1 0 0.575032 -3.094935 0.572167 14 6 0 1.030475 2.143217 0.939670 15 1 0 1.747781 2.753925 0.410311 16 1 0 0.503141 2.685512 1.710340 17 6 0 2.380446 0.681282 -1.261739 18 1 0 2.899539 0.136196 -2.036929 19 1 0 2.599151 1.738884 -1.271055 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3627812 0.9374268 0.8590010 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 343.4761056598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999469 0.001497 -0.021490 0.024438 Ang= 3.73 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) = 0.322274266927E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-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 16 -0.006177737 -0.003971767 -0.015466608 2 8 -0.004581037 0.000210285 -0.003348393 3 8 -0.001362660 0.002537970 0.000311691 4 6 -0.000183706 0.003322824 0.001114202 5 6 -0.000975307 0.001850418 -0.001570585 6 6 0.009753137 0.005417563 0.010555809 7 1 0.000314392 0.000023583 0.000460884 8 6 0.001095943 -0.005221166 0.010758820 9 1 0.000302737 0.000026672 -0.000449377 10 6 -0.001213972 -0.003465786 0.000954963 11 1 -0.000098303 -0.000514137 -0.000337229 12 6 0.001766617 -0.001200780 -0.002199993 13 1 0.000220081 -0.000101847 -0.000213792 14 6 0.000511388 0.000090776 -0.001316385 15 1 -0.000066434 -0.000017125 0.000104196 16 1 0.000301138 0.000300253 0.000069755 17 6 0.000469182 0.000771351 0.000500801 18 1 -0.000001508 -0.000031514 -0.000005987 19 1 -0.000073952 -0.000027571 0.000077229 ------------------------------------------------------------------- Cartesian Forces: Max 0.015466608 RMS 0.003654473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014547613 RMS 0.001938438 Search for a saddle point. Step number 53 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00297 0.00119 0.00946 0.01187 0.01517 Eigenvalues --- 0.01642 0.01763 0.01924 0.01977 0.02224 Eigenvalues --- 0.02420 0.02524 0.03143 0.03736 0.04403 Eigenvalues --- 0.04598 0.04834 0.05069 0.06291 0.07498 Eigenvalues --- 0.08475 0.08622 0.09426 0.10081 0.10343 Eigenvalues --- 0.10624 0.10866 0.11618 0.13649 0.14473 Eigenvalues --- 0.15949 0.24611 0.25378 0.26566 0.26840 Eigenvalues --- 0.26924 0.27738 0.27902 0.28061 0.31635 Eigenvalues --- 0.33719 0.37206 0.40257 0.47717 0.51921 Eigenvalues --- 0.53575 0.67869 0.77361 0.794371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D6 D8 D7 A1 1 0.58637 -0.47056 -0.46004 -0.44638 0.08092 D10 D11 D2 D3 D9 1 -0.04697 -0.04391 0.04212 -0.04124 -0.03603 RFO step: Lambda0=2.643761291D-07 Lambda=-1.04382750D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04327828 RMS(Int)= 0.00105899 Iteration 2 RMS(Cart)= 0.00111549 RMS(Int)= 0.00050615 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00050615 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050615 Iteration 1 RMS(Cart)= 0.00002189 RMS(Int)= 0.00000608 Iteration 2 RMS(Cart)= 0.00000324 RMS(Int)= 0.00000655 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67873 0.00082 0.00000 -0.00083 -0.00056 2.67817 R2 2.65924 0.00242 0.00000 0.00217 0.00217 2.66140 R3 4.53534 0.01455 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.00815 0.00000 0.00000 0.00000 4.62544 R5 2.80933 0.00053 0.00000 0.00467 0.00428 2.81361 R6 2.80320 -0.00086 0.00000 -0.00930 -0.00923 2.79396 R7 2.53643 0.00087 0.00000 0.00105 0.00105 2.53748 R8 2.78002 0.00395 0.00000 0.01434 0.01392 2.79394 R9 2.53691 -0.00008 0.00000 0.00015 0.00015 2.53706 R10 2.06542 -0.00002 0.00000 0.00082 0.00082 2.06623 R11 2.55858 0.00481 0.00000 0.01149 0.01127 2.56985 R12 2.06091 0.00023 0.00000 0.00072 0.00072 2.06164 R13 2.56400 -0.00373 0.00000 -0.01150 -0.01117 2.55283 R14 2.05830 -0.00016 0.00000 -0.00013 -0.00013 2.05817 R15 2.74059 0.00028 0.00000 -0.00242 -0.00232 2.73827 R16 2.05566 -0.00009 0.00000 0.00013 0.00013 2.05578 R17 2.04205 -0.00011 0.00000 -0.00034 -0.00034 2.04171 R18 2.04064 0.00018 0.00000 0.00053 0.00053 2.04117 R19 2.04186 0.00003 0.00000 0.00003 0.00003 2.04189 R20 2.04094 -0.00009 0.00000 -0.00009 -0.00009 2.04085 A1 2.39859 0.00347 0.00000 0.08380 0.08378 2.48236 A2 1.80962 -0.00248 0.00000 -0.01035 -0.01081 1.79881 A3 2.06555 -0.00095 0.00000 -0.06671 -0.06740 1.99815 A4 1.91053 0.00114 0.00000 0.01316 0.01280 1.92333 A5 2.04340 -0.00193 0.00000 -0.01547 -0.01545 2.02795 A6 2.15309 -0.00056 0.00000 -0.00325 -0.00330 2.14979 A7 2.08580 0.00248 0.00000 0.01928 0.01923 2.10503 A8 2.02245 0.00172 0.00000 0.01468 0.01423 2.03669 A9 2.15387 -0.00182 0.00000 -0.01001 -0.00983 2.14405 A10 2.10682 0.00011 0.00000 -0.00455 -0.00437 2.10244 A11 1.50473 0.00100 0.00000 -0.01224 -0.01241 1.49231 A12 1.74852 0.00002 0.00000 0.00964 0.00976 1.75829 A13 1.64908 -0.00109 0.00000 -0.00148 -0.00142 1.64766 A14 2.03025 -0.00055 0.00000 -0.00222 -0.00248 2.02777 A15 2.11019 0.00023 0.00000 0.01027 0.01027 2.12045 A16 2.12136 0.00035 0.00000 -0.00692 -0.00666 2.11469 A17 1.40936 -0.00007 0.00000 0.01078 0.01075 1.42012 A18 1.75286 -0.00081 0.00000 0.00382 0.00426 1.75712 A19 1.61427 0.00076 0.00000 -0.01905 -0.01935 1.59492 A20 2.03694 0.00004 0.00000 -0.01003 -0.01003 2.02691 A21 2.13440 -0.00008 0.00000 -0.00209 -0.00199 2.13241 A22 2.10950 0.00004 0.00000 0.01241 0.01231 2.12181 A23 2.12790 0.00018 0.00000 -0.00317 -0.00294 2.12496 A24 2.08816 0.00061 0.00000 0.00939 0.00889 2.09705 A25 2.06275 -0.00077 0.00000 -0.00617 -0.00590 2.05685 A26 2.10039 -0.00035 0.00000 -0.00769 -0.00761 2.09278 A27 2.12538 -0.00017 0.00000 0.00148 0.00145 2.12684 A28 2.05315 0.00055 0.00000 0.00621 0.00616 2.05931 A29 2.15824 -0.00024 0.00000 -0.00110 -0.00111 2.15713 A30 2.15356 0.00048 0.00000 0.00310 0.00310 2.15666 A31 1.97138 -0.00023 0.00000 -0.00202 -0.00202 1.96936 A32 2.14979 0.00003 0.00000 0.00106 0.00106 2.15085 A33 2.16139 -0.00008 0.00000 -0.00061 -0.00061 2.16078 A34 1.97200 0.00005 0.00000 -0.00045 -0.00045 1.97155 D1 3.05230 0.00066 0.00000 0.00810 0.01161 3.06391 D2 0.06960 0.00069 0.00000 -0.03866 -0.03874 0.03086 D3 1.04064 0.00107 0.00000 0.05044 0.04990 1.09054 D4 3.06664 0.00068 0.00000 0.04626 0.04536 3.11201 D5 -1.06666 0.00075 0.00000 0.04072 0.04013 -1.02653 D6 -1.97903 0.00057 0.00000 -0.00091 0.00095 -1.97808 D7 0.04697 0.00018 0.00000 -0.00508 -0.00359 0.04339 D8 2.19686 0.00025 0.00000 -0.01062 -0.00882 2.18804 D9 -1.20567 0.00096 0.00000 0.04805 0.04824 -1.15743 D10 3.05886 0.00085 0.00000 0.05729 0.05743 3.11629 D11 0.92929 0.00076 0.00000 0.04852 0.04876 0.97805 D12 -0.07387 -0.00004 0.00000 0.03856 0.03853 -0.03533 D13 3.05797 0.00048 0.00000 0.05257 0.05242 3.11039 D14 3.02215 -0.00009 0.00000 0.05344 0.05349 3.07564 D15 -0.12919 0.00043 0.00000 0.06746 0.06737 -0.06182 D16 -1.28565 -0.00005 0.00000 -0.03476 -0.03430 -1.31995 D17 -3.02215 -0.00055 0.00000 -0.03947 -0.03910 -3.06126 D18 0.33690 -0.00072 0.00000 -0.04414 -0.04390 0.29300 D19 1.89967 0.00008 0.00000 -0.04847 -0.04826 1.85141 D20 0.16318 -0.00043 0.00000 -0.05319 -0.05306 0.11011 D21 -2.76095 -0.00060 0.00000 -0.05785 -0.05786 -2.81881 D22 0.00123 0.00003 0.00000 -0.00431 -0.00449 -0.00326 D23 -3.13677 0.00024 0.00000 0.00133 0.00116 -3.13561 D24 3.09619 -0.00013 0.00000 0.01004 0.01022 3.10641 D25 -0.04181 0.00008 0.00000 0.01569 0.01586 -0.02594 D26 1.31670 0.00112 0.00000 -0.03078 -0.03128 1.28542 D27 3.01124 0.00017 0.00000 -0.02022 -0.02039 2.99084 D28 -0.20324 0.00023 0.00000 -0.01526 -0.01538 -0.21862 D29 -1.81542 0.00062 0.00000 -0.04435 -0.04477 -1.86019 D30 -0.12089 -0.00033 0.00000 -0.03380 -0.03389 -0.15478 D31 2.94782 -0.00026 0.00000 -0.02883 -0.02887 2.91895 D32 -3.12709 -0.00027 0.00000 -0.00548 -0.00534 -3.13243 D33 0.01045 -0.00026 0.00000 -0.00447 -0.00433 0.00612 D34 0.00430 0.00028 0.00000 0.00929 0.00914 0.01344 D35 -3.14135 0.00029 0.00000 0.01030 0.01016 -3.13119 D36 -1.82180 0.00053 0.00000 0.00350 0.00345 -1.81835 D37 1.21761 0.00076 0.00000 0.00363 0.00365 1.22126 D38 2.92082 -0.00001 0.00000 0.01804 0.01827 2.93909 D39 -0.32295 0.00022 0.00000 0.01818 0.01847 -0.30448 D40 0.00813 -0.00007 0.00000 0.01239 0.01257 0.02070 D41 3.04754 0.00016 0.00000 0.01252 0.01277 3.06031 D42 -1.17275 -0.00092 0.00000 -0.00989 -0.00974 -1.18249 D43 1.86744 -0.00055 0.00000 -0.00954 -0.00936 1.85808 D44 0.23449 -0.00052 0.00000 -0.00907 -0.00912 0.22536 D45 -3.00850 -0.00014 0.00000 -0.00871 -0.00874 -3.01725 D46 -2.98296 -0.00045 0.00000 -0.00484 -0.00479 -2.98775 D47 0.05723 -0.00008 0.00000 -0.00449 -0.00440 0.05283 D48 0.03584 -0.00020 0.00000 0.00416 0.00428 0.04012 D49 -3.00846 -0.00052 0.00000 0.00405 0.00414 -3.00432 D50 3.07905 0.00007 0.00000 0.00442 0.00461 3.08365 D51 0.03474 -0.00025 0.00000 0.00431 0.00447 0.03921 Item Value Threshold Converged? Maximum Force 0.004743 0.000450 NO RMS Force 0.001016 0.000300 NO Maximum Displacement 0.168556 0.001800 NO RMS Displacement 0.043364 0.001200 NO Predicted change in Energy=-5.429317D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.180132 0.366757 -0.749262 2 8 0 -0.600053 -0.874828 -1.110525 3 8 0 -2.042481 1.373199 -1.225590 4 6 0 1.144666 0.906396 0.552144 5 6 0 1.698535 -0.416862 0.153347 6 6 0 -0.108621 0.879857 1.336066 7 1 0 -0.556994 1.851162 1.562023 8 6 0 0.964857 -1.612220 0.621075 9 1 0 1.289257 -2.567844 0.206630 10 6 0 -0.535808 -0.253405 1.954590 11 1 0 -1.348385 -0.239123 2.679661 12 6 0 0.002752 -1.541508 1.566742 13 1 0 -0.454013 -2.433977 1.989039 14 6 0 1.745275 2.071863 0.262298 15 1 0 2.677290 2.145658 -0.279204 16 1 0 1.351982 3.034936 0.553015 17 6 0 2.809460 -0.547412 -0.589118 18 1 0 3.212297 -1.504141 -0.888987 19 1 0 3.391708 0.287027 -0.951104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.417228 0.000000 3 O 1.408353 2.673474 0.000000 4 C 2.718374 2.996877 3.679151 0.000000 5 C 3.116967 2.662820 4.370467 1.488899 0.000000 6 C 2.400001 3.050612 3.247351 1.478501 2.519150 7 H 2.816700 3.817773 3.194669 2.192735 3.495099 8 C 3.224151 2.447678 4.622443 2.525967 1.478490 9 H 3.952657 2.858442 5.355702 3.494371 2.190221 10 C 2.847906 3.128133 3.876783 2.477092 2.874627 11 H 3.486103 3.915307 4.281628 3.471865 3.962017 12 C 3.225611 2.824109 4.524998 2.885414 2.477538 13 H 3.983673 3.472689 5.229881 3.972220 3.474475 14 C 3.533927 4.008515 4.129048 1.342779 2.491547 15 H 4.273774 4.533808 4.875304 2.139123 2.776972 16 H 3.902140 4.675902 4.176983 2.138612 3.492097 17 C 4.096119 3.464657 5.256917 2.487484 1.342555 18 H 4.776318 3.870287 6.000423 3.487498 2.135442 19 H 4.576988 4.160467 5.548471 2.773548 2.140586 6 7 8 9 10 6 C 0.000000 7 H 1.093403 0.000000 8 C 2.806067 3.898260 0.000000 9 H 3.887972 4.977283 1.090971 0.000000 10 C 1.359905 2.140972 2.424177 3.426785 0.000000 11 H 2.143450 2.498942 3.387367 4.300695 1.089135 12 C 2.434876 3.438539 1.350900 2.135033 1.449028 13 H 3.395167 4.307594 2.135368 2.496776 2.182377 14 C 2.451690 2.653005 3.782888 4.662395 3.670703 15 H 3.460152 3.733288 4.226651 4.937588 4.590135 16 H 2.718620 2.462439 4.663749 5.613827 4.042443 17 C 3.776060 4.659783 2.449683 2.650732 4.212803 18 H 4.654331 5.610086 2.709789 2.455590 4.868116 19 H 4.223138 4.935035 3.459551 3.729737 4.915333 11 12 13 14 15 11 H 0.000000 12 C 2.181826 0.000000 13 H 2.468652 1.087873 0.000000 14 C 4.555769 4.218342 5.302932 0.000000 15 H 5.536075 4.914862 5.993583 1.080427 0.000000 16 H 4.747006 4.877694 5.935721 1.080141 1.799957 17 C 5.297890 3.676081 4.566867 2.952626 2.714064 18 H 5.927507 4.041433 4.752836 4.033040 3.738864 19 H 5.993978 4.600882 5.553185 2.714540 2.101512 16 17 18 19 16 H 0.000000 17 C 4.032608 0.000000 18 H 5.113058 1.080523 0.000000 19 H 3.738163 1.079970 1.801202 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 16 0 -1.556336 0.070489 -0.485314 2 8 0 -0.758667 -0.622277 -1.429950 3 8 0 -2.762069 0.787201 -0.358870 4 6 0 0.769906 0.876241 0.667473 5 6 0 1.557073 0.119524 -0.344737 6 6 0 -0.179188 0.085882 1.480196 7 1 0 -0.812712 0.651930 2.168503 8 6 0 1.340570 -1.342081 -0.397374 9 1 0 1.806851 -1.867163 -1.232292 10 6 0 -0.091748 -1.269031 1.557047 11 1 0 -0.660563 -1.839411 2.290076 12 6 0 0.674049 -2.006002 0.572105 13 1 0 0.615172 -3.092166 0.587916 14 6 0 0.917606 2.194191 0.877820 15 1 0 1.618593 2.811397 0.334683 16 1 0 0.353887 2.748371 1.613898 17 6 0 2.430160 0.708655 -1.177262 18 1 0 2.998537 0.166916 -1.919553 19 1 0 2.636938 1.768642 -1.179249 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3680319 0.9488095 0.8540099 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 343.6542563276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 0.005588 0.009661 -0.009648 Ang= 1.69 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) = 0.274925454841E-02 A.U. after 15 cycles NFock= 14 Conv=0.74D-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 16 -0.006566779 -0.002776674 -0.014543427 2 8 -0.006786961 0.003831231 -0.004149026 3 8 0.001442771 -0.002165617 0.000527223 4 6 0.001115915 -0.000542297 -0.000160668 5 6 -0.000248533 -0.000270406 -0.000512540 6 6 0.005753265 0.001474494 0.014797969 7 1 -0.000082234 -0.000142472 0.000322755 8 6 0.007765297 -0.001116022 0.003168763 9 1 -0.000104549 0.000041543 0.000061708 10 6 -0.000298445 0.002299958 -0.000896447 11 1 -0.000061285 0.000099102 -0.000160377 12 6 -0.001475367 -0.000312915 0.000964161 13 1 -0.000010691 0.000098717 0.000199718 14 6 -0.000405399 -0.000206678 0.000087773 15 1 -0.000006148 -0.000026255 -0.000053675 16 1 -0.000044381 -0.000084542 0.000022028 17 6 0.000021248 -0.000219901 0.000361537 18 1 -0.000016462 0.000017815 -0.000017938 19 1 0.000008738 0.000000919 -0.000019536 ------------------------------------------------------------------- Cartesian Forces: Max 0.014797969 RMS 0.003467099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014257686 RMS 0.001717359 Search for a saddle point. Step number 54 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00347 -0.00208 0.00943 0.01178 0.01390 Eigenvalues --- 0.01617 0.01767 0.01924 0.01962 0.02234 Eigenvalues --- 0.02467 0.02523 0.03344 0.03714 0.04402 Eigenvalues --- 0.04601 0.04922 0.05087 0.06348 0.07502 Eigenvalues --- 0.08475 0.08622 0.09419 0.10081 0.10344 Eigenvalues --- 0.10623 0.10866 0.11606 0.13683 0.14553 Eigenvalues --- 0.15983 0.24615 0.25378 0.26564 0.26840 Eigenvalues --- 0.26925 0.27742 0.27903 0.28062 0.31673 Eigenvalues --- 0.33678 0.37266 0.40321 0.47854 0.51944 Eigenvalues --- 0.53797 0.67813 0.77362 0.794431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D6 D8 D7 D15 1 0.54941 -0.37285 -0.37258 -0.36323 0.18571 D14 D13 D12 D21 D20 1 0.17601 0.15831 0.14860 -0.13451 -0.12691 RFO step: Lambda0=5.769049839D-05 Lambda=-2.29883748D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10450553 RMS(Int)= 0.01102181 Iteration 2 RMS(Cart)= 0.01176094 RMS(Int)= 0.00154345 Iteration 3 RMS(Cart)= 0.00024592 RMS(Int)= 0.00152178 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00152178 Iteration 1 RMS(Cart)= 0.00014980 RMS(Int)= 0.00005822 Iteration 2 RMS(Cart)= 0.00003164 RMS(Int)= 0.00006300 Iteration 3 RMS(Cart)= 0.00000692 RMS(Int)= 0.00006520 Iteration 4 RMS(Cart)= 0.00000152 RMS(Int)= 0.00006573 Iteration 5 RMS(Cart)= 0.00000033 RMS(Int)= 0.00006585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67817 -0.00284 0.00000 -0.01553 -0.01498 2.66319 R2 2.66140 -0.00261 0.00000 -0.01283 -0.01283 2.64857 R3 4.53534 0.01426 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.00806 0.00000 0.00000 0.00000 4.62544 R5 2.81361 0.00008 0.00000 -0.00760 -0.00809 2.80552 R6 2.79396 0.00114 0.00000 0.00836 0.00877 2.80273 R7 2.53748 -0.00049 0.00000 -0.00093 -0.00093 2.53655 R8 2.79394 -0.00093 0.00000 -0.01176 -0.01266 2.78128 R9 2.53706 -0.00015 0.00000 -0.00037 -0.00037 2.53669 R10 2.06623 -0.00003 0.00000 0.00113 0.00113 2.06736 R11 2.56985 -0.00232 0.00000 -0.01456 -0.01516 2.55469 R12 2.06164 -0.00009 0.00000 -0.00099 -0.00099 2.06065 R13 2.55283 0.00240 0.00000 0.00976 0.01041 2.56324 R14 2.05817 -0.00006 0.00000 -0.00087 -0.00087 2.05730 R15 2.73827 0.00059 0.00000 0.00535 0.00536 2.74363 R16 2.05578 0.00000 0.00000 -0.00062 -0.00062 2.05517 R17 2.04171 0.00002 0.00000 0.00058 0.00058 2.04229 R18 2.04117 -0.00005 0.00000 0.00032 0.00032 2.04149 R19 2.04189 -0.00002 0.00000 -0.00012 -0.00012 2.04177 R20 2.04085 0.00001 0.00000 0.00023 0.00023 2.04107 A1 2.48236 -0.00008 0.00000 -0.04560 -0.04940 2.43297 A2 1.79881 -0.00117 0.00000 -0.02109 -0.02511 1.77370 A3 1.99815 0.00129 0.00000 0.05137 0.04373 2.04188 A4 1.92333 0.00061 0.00000 0.02479 0.02378 1.94711 A5 2.02795 0.00066 0.00000 0.00802 0.00615 2.03411 A6 2.14979 -0.00002 0.00000 0.00099 0.00177 2.15156 A7 2.10503 -0.00064 0.00000 -0.00831 -0.00752 2.09751 A8 2.03669 -0.00046 0.00000 -0.00681 -0.01002 2.02666 A9 2.14405 0.00051 0.00000 0.00762 0.00910 2.15315 A10 2.10244 -0.00005 0.00000 -0.00091 0.00055 2.10299 A11 1.49231 -0.00030 0.00000 -0.02398 -0.02373 1.46858 A12 1.75829 0.00034 0.00000 0.01384 0.01343 1.77172 A13 1.64766 -0.00019 0.00000 -0.00139 -0.00110 1.64656 A14 2.02777 0.00021 0.00000 -0.01523 -0.01509 2.01268 A15 2.12045 0.00014 0.00000 0.01573 0.01488 2.13533 A16 2.11469 -0.00030 0.00000 0.00208 0.00267 2.11736 A17 1.42012 0.00110 0.00000 0.07450 0.07357 1.49369 A18 1.75712 -0.00061 0.00000 0.01108 0.01172 1.76884 A19 1.59492 -0.00033 0.00000 -0.06910 -0.06991 1.52501 A20 2.02691 0.00028 0.00000 0.00324 0.00373 2.03064 A21 2.13241 -0.00029 0.00000 0.00067 0.00062 2.13303 A22 2.12181 0.00000 0.00000 -0.00465 -0.00513 2.11669 A23 2.12496 -0.00004 0.00000 0.00548 0.00617 2.13113 A24 2.09705 -0.00013 0.00000 -0.01126 -0.01272 2.08433 A25 2.05685 0.00018 0.00000 0.00610 0.00684 2.06369 A26 2.09278 0.00016 0.00000 0.00439 0.00431 2.09709 A27 2.12684 0.00007 0.00000 0.00018 0.00025 2.12709 A28 2.05931 -0.00021 0.00000 -0.00420 -0.00423 2.05508 A29 2.15713 0.00002 0.00000 0.00059 0.00058 2.15772 A30 2.15666 -0.00009 0.00000 -0.00103 -0.00104 2.15562 A31 1.96936 0.00008 0.00000 0.00048 0.00048 1.96984 A32 2.15085 0.00000 0.00000 0.00051 0.00051 2.15137 A33 2.16078 0.00002 0.00000 0.00012 0.00012 2.16090 A34 1.97155 -0.00001 0.00000 -0.00063 -0.00063 1.97091 D1 3.06391 -0.00040 0.00000 -0.31263 -0.30477 2.75914 D2 0.03086 -0.00096 0.00000 -0.10195 -0.10226 -0.07140 D3 1.09054 0.00005 0.00000 0.08586 0.08356 1.17409 D4 3.11201 0.00022 0.00000 0.06628 0.06393 -3.10725 D5 -1.02653 -0.00008 0.00000 0.07102 0.06934 -0.95718 D6 -1.97808 -0.00027 0.00000 0.23321 0.23601 -1.74207 D7 0.04339 -0.00010 0.00000 0.21363 0.21639 0.25978 D8 2.18804 -0.00040 0.00000 0.21837 0.22180 2.40984 D9 -1.15743 0.00054 0.00000 0.10444 0.10806 -1.04937 D10 3.11629 0.00005 0.00000 0.09181 0.09280 -3.07409 D11 0.97805 0.00023 0.00000 0.11145 0.11235 1.09040 D12 -0.03533 0.00007 0.00000 0.13232 0.13178 0.09645 D13 3.11039 0.00032 0.00000 0.15771 0.15727 -3.01553 D14 3.07564 0.00011 0.00000 0.15829 0.15792 -3.04962 D15 -0.06182 0.00036 0.00000 0.18367 0.18340 0.12158 D16 -1.31995 0.00030 0.00000 -0.09384 -0.09404 -1.41399 D17 -3.06126 0.00008 0.00000 -0.09756 -0.09783 3.12410 D18 0.29300 -0.00011 0.00000 -0.11093 -0.11109 0.18191 D19 1.85141 0.00025 0.00000 -0.11926 -0.11948 1.73193 D20 0.11011 0.00003 0.00000 -0.12297 -0.12327 -0.01316 D21 -2.81881 -0.00016 0.00000 -0.13634 -0.13654 -2.95535 D22 -0.00326 0.00001 0.00000 0.00044 0.00047 -0.00279 D23 -3.13561 -0.00003 0.00000 -0.00466 -0.00462 -3.14024 D24 3.10641 0.00007 0.00000 0.02779 0.02775 3.13416 D25 -0.02594 0.00003 0.00000 0.02269 0.02266 -0.00328 D26 1.28542 0.00055 0.00000 -0.11826 -0.11919 1.16623 D27 2.99084 0.00037 0.00000 -0.07081 -0.07085 2.91999 D28 -0.21862 0.00019 0.00000 -0.08314 -0.08283 -0.30145 D29 -1.86019 0.00031 0.00000 -0.14299 -0.14387 -2.00406 D30 -0.15478 0.00013 0.00000 -0.09554 -0.09553 -0.25030 D31 2.91895 -0.00005 0.00000 -0.10786 -0.10750 2.81144 D32 -3.13243 -0.00011 0.00000 -0.00311 -0.00323 -3.13567 D33 0.00612 -0.00014 0.00000 -0.00249 -0.00261 0.00351 D34 0.01344 0.00015 0.00000 0.02322 0.02334 0.03678 D35 -3.13119 0.00012 0.00000 0.02384 0.02397 -3.10722 D36 -1.81835 -0.00024 0.00000 0.00328 0.00351 -1.81484 D37 1.22126 -0.00001 0.00000 0.00732 0.00727 1.22854 D38 2.93909 0.00023 0.00000 0.03150 0.03157 2.97066 D39 -0.30448 0.00046 0.00000 0.03554 0.03534 -0.26914 D40 0.02070 -0.00003 0.00000 0.01943 0.01953 0.04022 D41 3.06031 0.00019 0.00000 0.02347 0.02329 3.08360 D42 -1.18249 -0.00103 0.00000 -0.03975 -0.03799 -1.22048 D43 1.85808 -0.00083 0.00000 -0.03561 -0.03428 1.82380 D44 0.22536 0.00009 0.00000 0.00464 0.00465 0.23002 D45 -3.01725 0.00029 0.00000 0.00877 0.00836 -3.00889 D46 -2.98775 -0.00010 0.00000 -0.00804 -0.00755 -2.99530 D47 0.05283 0.00010 0.00000 -0.00391 -0.00385 0.04898 D48 0.04012 -0.00026 0.00000 0.02192 0.02214 0.06227 D49 -3.00432 -0.00047 0.00000 0.01771 0.01836 -2.98596 D50 3.08365 -0.00006 0.00000 0.02582 0.02578 3.10944 D51 0.03921 -0.00026 0.00000 0.02161 0.02200 0.06121 Item Value Threshold Converged? Maximum Force 0.002609 0.000450 NO RMS Force 0.000556 0.000300 NO Maximum Displacement 0.367279 0.001800 NO RMS Displacement 0.108044 0.001200 NO Predicted change in Energy=-1.197219D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.226976 0.432505 -0.675933 2 8 0 -0.743923 -0.847186 -1.015318 3 8 0 -1.866333 1.523423 -1.280495 4 6 0 1.131923 0.886256 0.533625 5 6 0 1.716213 -0.425268 0.156004 6 6 0 -0.078731 0.850747 1.389643 7 1 0 -0.482432 1.828173 1.669827 8 6 0 0.956221 -1.616151 0.568769 9 1 0 1.257030 -2.562437 0.118069 10 6 0 -0.513851 -0.284745 1.980331 11 1 0 -1.304811 -0.281368 2.728386 12 6 0 -0.002832 -1.565736 1.526641 13 1 0 -0.475728 -2.465349 1.913714 14 6 0 1.648310 2.062258 0.143632 15 1 0 2.530801 2.153216 -0.473560 16 1 0 1.226998 3.018683 0.417152 17 6 0 2.884249 -0.553778 -0.492922 18 1 0 3.305392 -1.508948 -0.771639 19 1 0 3.500071 0.281241 -0.793086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409301 0.000000 3 O 1.401561 2.636268 0.000000 4 C 2.689485 2.987113 3.561819 0.000000 5 C 3.176516 2.757223 4.323836 1.484617 0.000000 6 C 2.400000 3.018160 3.282934 1.483143 2.524263 7 H 2.829280 3.799463 3.272989 2.187306 3.493379 8 C 3.242318 2.447678 4.609069 2.508814 1.471790 9 H 3.971197 2.868879 5.329693 3.475891 2.186271 10 C 2.842312 3.056662 3.966317 2.484508 2.884632 11 H 3.479233 3.827540 4.432123 3.481091 3.970446 12 C 3.216027 2.743553 4.571165 2.878544 2.476778 13 H 3.958308 3.357023 5.295947 3.965154 3.472187 14 C 3.405151 3.940914 3.830299 1.342285 2.488483 15 H 4.137958 4.474341 4.514706 2.139268 2.776415 16 H 3.728960 4.569621 3.832298 2.137720 3.488312 17 C 4.231834 3.677311 5.244336 2.489607 1.342359 18 H 4.931608 4.110262 6.016722 3.487790 2.135503 19 H 4.730918 4.397070 5.529817 2.781067 2.140578 6 7 8 9 10 6 C 0.000000 7 H 1.094001 0.000000 8 C 2.798311 3.891711 0.000000 9 H 3.879559 4.971029 1.090447 0.000000 10 C 1.351882 2.135842 2.434391 3.433936 0.000000 11 H 2.139436 2.499403 3.399685 4.310459 1.088676 12 C 2.421553 3.430617 1.356408 2.136525 1.451865 13 H 3.380643 4.300448 2.140208 2.497242 2.181954 14 C 2.450097 2.631374 3.767017 4.641288 3.681960 15 H 3.460869 3.712053 4.215908 4.920356 4.608161 16 H 2.711201 2.430773 4.645211 5.589208 4.048051 17 C 3.781004 4.656792 2.443996 2.656287 4.211466 18 H 4.657423 5.607561 2.706804 2.469251 4.864013 19 H 4.230422 4.931458 3.453392 3.734694 4.911594 11 12 13 14 15 11 H 0.000000 12 C 2.188365 0.000000 13 H 2.474033 1.087548 0.000000 14 C 4.571046 4.219161 5.305087 0.000000 15 H 5.558019 4.924500 6.005784 1.080736 0.000000 16 H 4.758381 4.874458 5.934103 1.080308 1.800640 17 C 5.291432 3.665778 4.553619 2.962497 2.730040 18 H 5.917017 4.028605 4.735260 4.041924 3.755035 19 H 5.983660 4.589421 5.538728 2.734681 2.132105 16 17 18 19 16 H 0.000000 17 C 4.041929 0.000000 18 H 5.121756 1.080460 0.000000 19 H 3.758341 1.080089 1.800871 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 16 0 -1.585677 -0.020661 -0.441724 2 8 0 -0.790326 -0.706314 -1.381631 3 8 0 -2.702579 0.825388 -0.408448 4 6 0 0.691464 0.879887 0.670467 5 6 0 1.578958 0.227837 -0.325160 6 6 0 -0.159427 -0.018167 1.488511 7 1 0 -0.792640 0.482034 2.227212 8 6 0 1.423332 -1.227833 -0.476719 9 1 0 1.908418 -1.678811 -1.342966 10 6 0 0.004030 -1.360106 1.496691 11 1 0 -0.511731 -2.001469 2.209333 12 6 0 0.794995 -1.988638 0.453986 13 1 0 0.788116 -3.074745 0.398444 14 6 0 0.639403 2.208837 0.851880 15 1 0 1.238533 2.913188 0.292486 16 1 0 -0.003992 2.687161 1.575976 17 6 0 2.503573 0.891758 -1.036654 18 1 0 3.145011 0.416465 -1.764698 19 1 0 2.684400 1.952701 -0.945581 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3841225 0.9648856 0.8415519 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 344.0964064076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999475 -0.016777 0.004804 -0.027310 Ang= -3.71 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) = 0.281139906616E-02 A.U. after 16 cycles NFock= 15 Conv=0.68D-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 16 -0.009212063 -0.001892168 -0.009983890 2 8 -0.001417727 -0.005250270 -0.006855655 3 8 -0.002406222 0.006435207 -0.002532781 4 6 -0.001583463 0.001614323 0.000741123 5 6 0.000943703 0.000705928 -0.000238039 6 6 0.010446979 0.009884497 0.010623692 7 1 -0.000749659 -0.000182603 0.000254164 8 6 0.000654444 -0.005435641 0.009207174 9 1 -0.000243177 -0.000262843 -0.000054866 10 6 0.000393777 -0.005809085 0.001309640 11 1 0.000161168 -0.000362248 0.000063461 12 6 0.001909211 -0.000597531 -0.001756763 13 1 0.000202418 -0.000096542 -0.000225439 14 6 0.000861033 0.000533401 -0.000164702 15 1 -0.000005805 0.000008194 0.000112194 16 1 0.000088879 0.000180251 -0.000070364 17 6 0.000010902 0.000538086 -0.000538929 18 1 0.000002283 -0.000059034 0.000076492 19 1 -0.000056681 0.000048079 0.000033489 ------------------------------------------------------------------- Cartesian Forces: Max 0.010623692 RMS 0.003758820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015292909 RMS 0.002272793 Search for a saddle point. Step number 55 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00464 0.00174 0.00946 0.01182 0.01362 Eigenvalues --- 0.01617 0.01767 0.01925 0.01961 0.02230 Eigenvalues --- 0.02462 0.02528 0.02925 0.03652 0.04402 Eigenvalues --- 0.04565 0.04674 0.04980 0.06384 0.07510 Eigenvalues --- 0.08474 0.08623 0.09400 0.10083 0.10358 Eigenvalues --- 0.10621 0.10868 0.11599 0.13646 0.14561 Eigenvalues --- 0.16023 0.24615 0.25378 0.26560 0.26840 Eigenvalues --- 0.26925 0.27743 0.27903 0.28062 0.31652 Eigenvalues --- 0.33699 0.37332 0.40382 0.47971 0.51951 Eigenvalues --- 0.54021 0.67682 0.77350 0.794591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D6 D8 D7 D14 1 0.60165 -0.44530 -0.44360 -0.43497 0.07397 D15 A3 D12 D13 D28 1 0.07267 0.06406 0.06228 0.06099 -0.05406 RFO step: Lambda0=4.369002589D-04 Lambda=-8.59608557D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04425623 RMS(Int)= 0.00260370 Iteration 2 RMS(Cart)= 0.00222315 RMS(Int)= 0.00111224 Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00111223 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00111223 Iteration 1 RMS(Cart)= 0.00011820 RMS(Int)= 0.00004563 Iteration 2 RMS(Cart)= 0.00002475 RMS(Int)= 0.00004936 Iteration 3 RMS(Cart)= 0.00000538 RMS(Int)= 0.00005106 Iteration 4 RMS(Cart)= 0.00000117 RMS(Int)= 0.00005147 Iteration 5 RMS(Cart)= 0.00000025 RMS(Int)= 0.00005156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66319 0.00772 0.00000 0.01290 0.01330 2.67649 R2 2.64857 0.00720 0.00000 0.00944 0.00944 2.65800 R3 4.53534 0.01529 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.00829 0.00000 0.00000 0.00000 4.62544 R5 2.80552 0.00210 0.00000 0.00679 0.00612 2.81164 R6 2.80273 -0.00104 0.00000 -0.00491 -0.00468 2.79805 R7 2.53655 0.00103 0.00000 0.00073 0.00073 2.53728 R8 2.78128 0.00376 0.00000 0.00833 0.00749 2.78877 R9 2.53669 0.00012 0.00000 -0.00009 -0.00009 2.53660 R10 2.06736 0.00018 0.00000 -0.00106 -0.00106 2.06630 R11 2.55469 0.00656 0.00000 0.01029 0.00997 2.56466 R12 2.06065 0.00018 0.00000 0.00013 0.00013 2.06078 R13 2.56324 -0.00362 0.00000 -0.00508 -0.00445 2.55879 R14 2.05730 -0.00007 0.00000 0.00064 0.00064 2.05794 R15 2.74363 0.00030 0.00000 -0.00385 -0.00358 2.74005 R16 2.05517 -0.00009 0.00000 -0.00003 -0.00003 2.05514 R17 2.04229 -0.00007 0.00000 -0.00045 -0.00045 2.04184 R18 2.04149 0.00011 0.00000 -0.00017 -0.00017 2.04132 R19 2.04177 0.00003 0.00000 0.00010 0.00010 2.04187 R20 2.04107 0.00000 0.00000 0.00004 0.00004 2.04111 A1 2.43297 0.00268 0.00000 0.05202 0.04792 2.48088 A2 1.77370 -0.00223 0.00000 0.01645 0.01474 1.78844 A3 2.04188 -0.00069 0.00000 -0.02879 -0.03440 2.00748 A4 1.94711 0.00025 0.00000 -0.01338 -0.01240 1.93472 A5 2.03411 -0.00096 0.00000 -0.00138 -0.00100 2.03310 A6 2.15156 -0.00019 0.00000 -0.00237 -0.00258 2.14898 A7 2.09751 0.00116 0.00000 0.00371 0.00351 2.10102 A8 2.02666 0.00160 0.00000 0.00737 0.00663 2.03330 A9 2.15315 -0.00151 0.00000 -0.00617 -0.00582 2.14733 A10 2.10299 -0.00009 0.00000 -0.00094 -0.00059 2.10240 A11 1.46858 0.00061 0.00000 0.00576 0.00622 1.47480 A12 1.77172 -0.00015 0.00000 -0.00017 -0.00084 1.77087 A13 1.64656 -0.00057 0.00000 -0.00166 -0.00132 1.64524 A14 2.01268 0.00075 0.00000 0.01756 0.01694 2.02962 A15 2.13533 -0.00153 0.00000 -0.01134 -0.01135 2.12398 A16 2.11736 0.00078 0.00000 -0.00697 -0.00641 2.11096 A17 1.49369 -0.00042 0.00000 -0.02353 -0.02352 1.47016 A18 1.76884 -0.00135 0.00000 -0.01045 -0.00998 1.75885 A19 1.52501 0.00196 0.00000 0.02696 0.02634 1.55136 A20 2.03064 0.00048 0.00000 0.00227 0.00221 2.03284 A21 2.13303 -0.00053 0.00000 -0.00329 -0.00308 2.12996 A22 2.11669 0.00001 0.00000 0.00141 0.00127 2.11795 A23 2.13113 -0.00029 0.00000 -0.00612 -0.00575 2.12538 A24 2.08433 0.00137 0.00000 0.01268 0.01190 2.09623 A25 2.06369 -0.00107 0.00000 -0.00665 -0.00623 2.05746 A26 2.09709 0.00004 0.00000 -0.00359 -0.00340 2.09369 A27 2.12709 -0.00035 0.00000 0.00102 0.00094 2.12803 A28 2.05508 0.00034 0.00000 0.00258 0.00246 2.05754 A29 2.15772 -0.00011 0.00000 -0.00016 -0.00016 2.15755 A30 2.15562 0.00024 0.00000 0.00023 0.00022 2.15585 A31 1.96984 -0.00013 0.00000 -0.00007 -0.00007 1.96976 A32 2.15137 -0.00002 0.00000 -0.00037 -0.00037 2.15100 A33 2.16090 -0.00007 0.00000 -0.00036 -0.00036 2.16054 A34 1.97091 0.00009 0.00000 0.00073 0.00073 1.97164 D1 2.75914 0.00013 0.00000 0.19993 0.20631 2.96545 D2 -0.07140 0.00170 0.00000 0.03445 0.03428 -0.03713 D3 1.17409 -0.00030 0.00000 -0.02668 -0.02745 1.14664 D4 -3.10725 0.00057 0.00000 -0.00773 -0.00905 -3.11629 D5 -0.95718 0.00118 0.00000 -0.01554 -0.01630 -0.97349 D6 -1.74207 0.00002 0.00000 -0.16200 -0.15890 -1.90097 D7 0.25978 0.00090 0.00000 -0.14306 -0.14050 0.11928 D8 2.40984 0.00151 0.00000 -0.15087 -0.14775 2.26209 D9 -1.04937 0.00025 0.00000 -0.03428 -0.03381 -1.08318 D10 -3.07409 -0.00014 0.00000 -0.03211 -0.03200 -3.10609 D11 1.09040 -0.00047 0.00000 -0.03842 -0.03799 1.05241 D12 0.09645 0.00004 0.00000 -0.04100 -0.04129 0.05516 D13 -3.01553 0.00021 0.00000 -0.05122 -0.05147 -3.06700 D14 -3.04962 -0.00034 0.00000 -0.04979 -0.05007 -3.09969 D15 0.12158 -0.00016 0.00000 -0.06001 -0.06024 0.06134 D16 -1.41399 -0.00022 0.00000 0.03316 0.03265 -1.38135 D17 3.12410 -0.00032 0.00000 0.03106 0.03090 -3.12818 D18 0.18191 -0.00039 0.00000 0.03581 0.03590 0.21781 D19 1.73193 0.00014 0.00000 0.04168 0.04118 1.77311 D20 -0.01316 0.00004 0.00000 0.03958 0.03944 0.02628 D21 -2.95535 -0.00002 0.00000 0.04433 0.04444 -2.91091 D22 -0.00279 0.00012 0.00000 -0.00122 -0.00121 -0.00401 D23 -3.14024 0.00019 0.00000 0.00165 0.00166 -3.13858 D24 3.13416 -0.00027 0.00000 -0.01033 -0.01033 3.12383 D25 -0.00328 -0.00020 0.00000 -0.00746 -0.00746 -0.01074 D26 1.16623 0.00184 0.00000 0.04106 0.04053 1.20676 D27 2.91999 0.00013 0.00000 0.01792 0.01788 2.93787 D28 -0.30145 -0.00030 0.00000 0.02359 0.02375 -0.27769 D29 -2.00406 0.00164 0.00000 0.05086 0.05033 -1.95373 D30 -0.25030 -0.00007 0.00000 0.02772 0.02768 -0.22263 D31 2.81144 -0.00050 0.00000 0.03339 0.03355 2.84500 D32 -3.13567 -0.00014 0.00000 0.00195 0.00190 -3.13376 D33 0.00351 -0.00008 0.00000 0.00339 0.00335 0.00686 D34 0.03678 0.00002 0.00000 -0.00882 -0.00878 0.02801 D35 -3.10722 0.00008 0.00000 -0.00738 -0.00733 -3.11455 D36 -1.81484 0.00013 0.00000 -0.00639 -0.00584 -1.82068 D37 1.22854 0.00020 0.00000 -0.00773 -0.00707 1.22147 D38 2.97066 -0.00018 0.00000 -0.01183 -0.01200 2.95866 D39 -0.26914 -0.00011 0.00000 -0.01317 -0.01323 -0.28237 D40 0.04022 -0.00023 0.00000 -0.00947 -0.00933 0.03089 D41 3.08360 -0.00016 0.00000 -0.01082 -0.01056 3.07305 D42 -1.22048 -0.00101 0.00000 0.01053 0.01098 -1.20950 D43 1.82380 -0.00057 0.00000 0.01071 0.01110 1.83490 D44 0.23002 -0.00020 0.00000 0.00023 0.00020 0.23022 D45 -3.00889 0.00024 0.00000 0.00041 0.00032 -3.00856 D46 -2.99530 -0.00063 0.00000 0.00620 0.00639 -2.98892 D47 0.04898 -0.00019 0.00000 0.00638 0.00651 0.05549 D48 0.06227 0.00009 0.00000 -0.00651 -0.00641 0.05586 D49 -2.98596 -0.00030 0.00000 -0.00662 -0.00646 -2.99242 D50 3.10944 0.00020 0.00000 -0.00783 -0.00761 3.10182 D51 0.06121 -0.00019 0.00000 -0.00794 -0.00766 0.05354 Item Value Threshold Converged? Maximum Force 0.008288 0.000450 NO RMS Force 0.001489 0.000300 NO Maximum Displacement 0.228025 0.001800 NO RMS Displacement 0.044317 0.001200 NO Predicted change in Energy=-2.150310D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.200678 0.412299 -0.712650 2 8 0 -0.688125 -0.861226 -1.061137 3 8 0 -1.986998 1.467074 -1.210193 4 6 0 1.139069 0.895413 0.537700 5 6 0 1.713145 -0.423583 0.157701 6 6 0 -0.088688 0.867683 1.364873 7 1 0 -0.515127 1.838637 1.631342 8 6 0 0.958374 -1.617776 0.584403 9 1 0 1.263490 -2.568242 0.145375 10 6 0 -0.520370 -0.271871 1.962324 11 1 0 -1.319926 -0.264340 2.701655 12 6 0 -0.003587 -1.557609 1.535438 13 1 0 -0.473485 -2.453017 1.935643 14 6 0 1.689721 2.066194 0.178792 15 1 0 2.592404 2.147365 -0.409466 16 1 0 1.279928 3.027217 0.453334 17 6 0 2.866219 -0.552663 -0.517249 18 1 0 3.282642 -1.508466 -0.801048 19 1 0 3.473585 0.282448 -0.833998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.416340 0.000000 3 O 1.406555 2.670256 0.000000 4 C 2.696515 2.996781 3.626875 0.000000 5 C 3.153819 2.728221 4.374560 1.487854 0.000000 6 C 2.400000 3.038746 3.254814 1.480667 2.524131 7 H 2.828201 3.816888 3.221612 2.195926 3.500636 8 C 3.234974 2.447678 4.627320 2.520109 1.475754 9 H 3.961308 2.859787 5.356026 3.488023 2.191325 10 C 2.843659 3.084930 3.903817 2.479081 2.875459 11 H 3.482749 3.861871 4.329588 3.474822 3.961891 12 C 3.219855 2.774121 4.541048 2.884174 2.476155 13 H 3.968917 3.400083 5.249201 3.970712 3.472899 14 C 3.447383 3.970058 3.975738 1.342669 2.489976 15 H 4.182087 4.498684 4.698392 2.139320 2.775707 16 H 3.788235 4.613767 3.984241 2.138118 3.490429 17 C 4.184374 3.608931 5.302191 2.488551 1.342312 18 H 4.878248 4.031569 6.065504 3.487948 2.135297 19 H 4.677641 4.321968 5.600253 2.776192 2.140350 6 7 8 9 10 6 C 0.000000 7 H 1.093438 0.000000 8 C 2.807665 3.900523 0.000000 9 H 3.888592 4.979173 1.090518 0.000000 10 C 1.357159 2.136311 2.428334 3.428816 0.000000 11 H 2.141123 2.493148 3.391931 4.303089 1.089017 12 C 2.432772 3.435893 1.354052 2.135215 1.449971 13 H 3.391297 4.302630 2.138620 2.497082 2.181813 14 C 2.450705 2.650102 3.777700 4.654115 3.678591 15 H 3.460364 3.730544 4.223046 4.930600 4.600810 16 H 2.714333 2.454109 4.657954 5.603952 4.049952 17 C 3.780377 4.665648 2.447034 2.659017 4.206675 18 H 4.658666 5.616286 2.708070 2.468970 4.860893 19 H 4.226976 4.940592 3.456733 3.737663 4.906971 11 12 13 14 15 11 H 0.000000 12 C 2.182969 0.000000 13 H 2.468510 1.087531 0.000000 14 C 4.566640 4.223710 5.309355 0.000000 15 H 5.549930 4.924292 6.005225 1.080496 0.000000 16 H 4.759049 4.882519 5.941773 1.080218 1.800321 17 C 5.288505 3.668683 4.558689 2.954155 2.716016 18 H 5.916114 4.032478 4.742377 4.034312 3.740971 19 H 5.981436 4.592469 5.543739 2.718393 2.105854 16 17 18 19 16 H 0.000000 17 C 4.034092 0.000000 18 H 5.114368 1.080513 0.000000 19 H 3.742073 1.080108 1.801366 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 16 0 -1.565773 0.030924 -0.477001 2 8 0 -0.772600 -0.686555 -1.405504 3 8 0 -2.749487 0.783931 -0.376012 4 6 0 0.725133 0.887186 0.658674 5 6 0 1.581289 0.168792 -0.323476 6 6 0 -0.179070 0.052096 1.481726 7 1 0 -0.816138 0.584512 2.193263 8 6 0 1.386457 -1.290634 -0.423316 9 1 0 1.863025 -1.787992 -1.268743 10 6 0 -0.054122 -1.298381 1.531545 11 1 0 -0.601063 -1.898517 2.257251 12 6 0 0.727254 -1.994006 0.527566 13 1 0 0.688862 -3.080798 0.516031 14 6 0 0.758287 2.219109 0.824936 15 1 0 1.408364 2.875882 0.265006 16 1 0 0.141645 2.746832 1.537768 17 6 0 2.506260 0.784861 -1.076263 18 1 0 3.124943 0.267710 -1.795495 19 1 0 2.710490 1.844445 -1.029300 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3838465 0.9543281 0.8427927 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 343.7274672117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999822 0.013313 0.000853 0.013353 Ang= 2.16 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) = 0.264847702852E-02 A.U. after 15 cycles NFock= 14 Conv=0.82D-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 16 -0.007067170 -0.003580240 -0.013521146 2 8 -0.005570037 0.003398953 -0.004956108 3 8 0.000425047 -0.000595547 -0.000163094 4 6 -0.000188880 0.000685520 0.000105583 5 6 -0.000293092 0.000274524 -0.000200713 6 6 0.007909197 0.002951728 0.013177512 7 1 0.000080456 0.000081398 -0.000271246 8 6 0.003651091 -0.002691517 0.006394084 9 1 0.000115970 0.000070425 -0.000095202 10 6 -0.000200885 -0.000648201 0.000413645 11 1 -0.000031420 -0.000059770 0.000033916 12 6 0.000859457 -0.000059780 -0.000797726 13 1 0.000036064 -0.000057339 -0.000093719 14 6 0.000210848 0.000150562 0.000105090 15 1 0.000010053 0.000019801 0.000014428 16 1 0.000035966 0.000045906 -0.000007058 17 6 0.000013888 0.000023803 -0.000131217 18 1 0.000012480 0.000000257 0.000023383 19 1 -0.000009033 -0.000010484 -0.000030412 ------------------------------------------------------------------- Cartesian Forces: Max 0.013521146 RMS 0.003305035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014610282 RMS 0.001681795 Search for a saddle point. Step number 56 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 51 52 54 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00304 0.00106 0.00851 0.01103 0.01181 Eigenvalues --- 0.01619 0.01767 0.01925 0.01952 0.02235 Eigenvalues --- 0.02479 0.02525 0.03334 0.03697 0.04400 Eigenvalues --- 0.04601 0.04930 0.05005 0.06368 0.07452 Eigenvalues --- 0.08474 0.08623 0.09436 0.10084 0.10357 Eigenvalues --- 0.10622 0.10868 0.11616 0.13673 0.14567 Eigenvalues --- 0.16007 0.24617 0.25378 0.26562 0.26840 Eigenvalues --- 0.26925 0.27744 0.27903 0.28062 0.31644 Eigenvalues --- 0.33720 0.37317 0.40456 0.47998 0.51955 Eigenvalues --- 0.53916 0.67726 0.77356 0.794561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D7 D8 D6 D11 1 0.63097 -0.43857 -0.43708 -0.43326 -0.04884 D9 D2 D4 D5 D10 1 -0.04650 0.04329 -0.04312 -0.04163 -0.04033 RFO step: Lambda0=4.654473898D-06 Lambda=-1.49291548D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06266250 RMS(Int)= 0.00083928 Iteration 2 RMS(Cart)= 0.00148957 RMS(Int)= 0.00022192 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00022192 Iteration 1 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67649 -0.00180 0.00000 -0.00485 -0.00494 2.67156 R2 2.65800 -0.00063 0.00000 -0.00157 -0.00157 2.65644 R3 4.53534 0.01461 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.00817 0.00000 0.00000 0.00000 4.62544 R5 2.81164 0.00027 0.00000 -0.00036 -0.00035 2.81129 R6 2.79805 -0.00023 0.00000 -0.00173 -0.00176 2.79630 R7 2.53728 0.00026 0.00000 -0.00003 -0.00003 2.53724 R8 2.78877 0.00065 0.00000 0.00105 0.00108 2.78985 R9 2.53660 0.00008 0.00000 0.00063 0.00063 2.53723 R10 2.06630 -0.00003 0.00000 0.00036 0.00036 2.06666 R11 2.56466 0.00089 0.00000 0.00077 0.00081 2.56547 R12 2.06078 0.00001 0.00000 0.00076 0.00076 2.06154 R13 2.55879 -0.00109 0.00000 -0.00230 -0.00227 2.55652 R14 2.05794 0.00005 0.00000 -0.00009 -0.00009 2.05785 R15 2.74005 0.00024 0.00000 0.00057 0.00064 2.74069 R16 2.05514 0.00000 0.00000 0.00031 0.00031 2.05545 R17 2.04184 0.00000 0.00000 0.00004 0.00004 2.04188 R18 2.04132 0.00003 0.00000 -0.00012 -0.00012 2.04119 R19 2.04187 0.00000 0.00000 0.00001 0.00001 2.04188 R20 2.04111 0.00000 0.00000 -0.00011 -0.00011 2.04099 A1 2.48088 0.00020 0.00000 -0.01375 -0.01379 2.46710 A2 1.78844 -0.00133 0.00000 0.00438 0.00437 1.79280 A3 2.00748 0.00112 0.00000 0.00932 0.00934 2.01682 A4 1.93472 0.00044 0.00000 -0.00512 -0.00520 1.92952 A5 2.03310 -0.00038 0.00000 -0.00286 -0.00394 2.02916 A6 2.14898 0.00013 0.00000 0.00208 0.00258 2.15156 A7 2.10102 0.00025 0.00000 0.00061 0.00111 2.10213 A8 2.03330 0.00036 0.00000 0.00213 0.00112 2.03442 A9 2.14733 -0.00020 0.00000 -0.00078 -0.00029 2.14704 A10 2.10240 -0.00016 0.00000 -0.00124 -0.00074 2.10166 A11 1.47480 -0.00007 0.00000 0.01570 0.01568 1.49049 A12 1.77087 0.00019 0.00000 -0.01085 -0.01089 1.75999 A13 1.64524 -0.00032 0.00000 0.00193 0.00198 1.64723 A14 2.02962 -0.00026 0.00000 -0.00604 -0.00567 2.02395 A15 2.12398 0.00006 0.00000 0.00153 0.00105 2.12504 A16 2.11096 0.00024 0.00000 0.00309 0.00317 2.11412 A17 1.47016 0.00029 0.00000 -0.02520 -0.02537 1.44480 A18 1.75885 -0.00091 0.00000 0.00439 0.00427 1.76313 A19 1.55136 0.00083 0.00000 0.01481 0.01492 1.56628 A20 2.03284 -0.00001 0.00000 -0.00583 -0.00549 2.02736 A21 2.12996 -0.00013 0.00000 0.00534 0.00491 2.13487 A22 2.11795 0.00012 0.00000 0.00092 0.00098 2.11894 A23 2.12538 0.00011 0.00000 0.00209 0.00217 2.12756 A24 2.09623 -0.00007 0.00000 -0.00323 -0.00341 2.09282 A25 2.05746 -0.00004 0.00000 0.00098 0.00107 2.05853 A26 2.09369 0.00019 0.00000 0.00008 -0.00012 2.09357 A27 2.12803 -0.00023 0.00000 -0.00134 -0.00124 2.12679 A28 2.05754 0.00006 0.00000 0.00113 0.00123 2.05876 A29 2.15755 -0.00001 0.00000 -0.00017 -0.00017 2.15739 A30 2.15585 0.00006 0.00000 0.00029 0.00029 2.15613 A31 1.96976 -0.00005 0.00000 -0.00012 -0.00012 1.96964 A32 2.15100 -0.00001 0.00000 -0.00006 -0.00006 2.15094 A33 2.16054 0.00002 0.00000 0.00047 0.00046 2.16101 A34 1.97164 -0.00001 0.00000 -0.00041 -0.00041 1.97123 D1 2.96545 0.00009 0.00000 0.00457 0.00434 2.96979 D2 -0.03713 0.00030 0.00000 0.00367 0.00370 -0.03342 D3 1.14664 0.00017 0.00000 -0.00243 -0.00293 1.14371 D4 -3.11629 -0.00010 0.00000 -0.00569 -0.00592 -3.12221 D5 -0.97349 0.00009 0.00000 -0.00429 -0.00442 -0.97790 D6 -1.90097 0.00034 0.00000 -0.00096 -0.00128 -1.90225 D7 0.11928 0.00006 0.00000 -0.00422 -0.00427 0.11501 D8 2.26209 0.00026 0.00000 -0.00281 -0.00277 2.25932 D9 -1.08318 0.00021 0.00000 -0.01265 -0.01201 -1.09519 D10 -3.10609 0.00016 0.00000 -0.00253 -0.00224 -3.10834 D11 1.05241 -0.00006 0.00000 -0.00702 -0.00697 1.04543 D12 0.05516 0.00006 0.00000 -0.08974 -0.08963 -0.03447 D13 -3.06700 0.00024 0.00000 -0.09622 -0.09608 3.12010 D14 -3.09969 -0.00005 0.00000 -0.10409 -0.10405 3.07945 D15 0.06134 0.00013 0.00000 -0.11056 -0.11050 -0.04917 D16 -1.38135 0.00026 0.00000 0.05701 0.05688 -1.32447 D17 -3.12818 0.00007 0.00000 0.06144 0.06142 -3.06677 D18 0.21781 -0.00016 0.00000 0.06882 0.06880 0.28661 D19 1.77311 0.00037 0.00000 0.07093 0.07085 1.84396 D20 0.02628 0.00018 0.00000 0.07536 0.07539 0.10166 D21 -2.91091 -0.00005 0.00000 0.08273 0.08277 -2.82814 D22 -0.00401 0.00005 0.00000 0.00198 0.00204 -0.00196 D23 -3.13858 0.00007 0.00000 0.00302 0.00309 -3.13550 D24 3.12383 -0.00008 0.00000 -0.01293 -0.01299 3.11084 D25 -0.01074 -0.00005 0.00000 -0.01189 -0.01195 -0.02269 D26 1.20676 0.00114 0.00000 0.06276 0.06285 1.26962 D27 2.93787 0.00025 0.00000 0.05549 0.05558 2.99345 D28 -0.27769 -0.00005 0.00000 0.06202 0.06215 -0.21555 D29 -1.95373 0.00096 0.00000 0.06906 0.06913 -1.88460 D30 -0.22263 0.00008 0.00000 0.06180 0.06186 -0.16076 D31 2.84500 -0.00022 0.00000 0.06832 0.06842 2.91342 D32 -3.13376 -0.00011 0.00000 -0.00235 -0.00237 -3.13614 D33 0.00686 -0.00011 0.00000 -0.00574 -0.00576 0.00110 D34 0.02801 0.00007 0.00000 -0.00911 -0.00909 0.01892 D35 -3.11455 0.00006 0.00000 -0.01249 -0.01247 -3.12703 D36 -1.82068 -0.00022 0.00000 0.00970 0.00972 -1.81097 D37 1.22147 -0.00015 0.00000 0.00774 0.00778 1.22925 D38 2.95866 0.00006 0.00000 -0.00999 -0.01000 2.94866 D39 -0.28237 0.00012 0.00000 -0.01195 -0.01193 -0.29431 D40 0.03089 -0.00013 0.00000 -0.00122 -0.00120 0.02969 D41 3.07305 -0.00007 0.00000 -0.00317 -0.00314 3.06991 D42 -1.20950 -0.00088 0.00000 0.01596 0.01599 -1.19351 D43 1.83490 -0.00068 0.00000 0.01444 0.01447 1.84937 D44 0.23022 0.00000 0.00000 -0.00504 -0.00509 0.22513 D45 -3.00856 0.00020 0.00000 -0.00656 -0.00661 -3.01517 D46 -2.98892 -0.00033 0.00000 0.00153 0.00156 -2.98736 D47 0.05549 -0.00013 0.00000 0.00002 0.00004 0.05553 D48 0.05586 -0.00013 0.00000 -0.02197 -0.02199 0.03387 D49 -2.99242 -0.00031 0.00000 -0.02038 -0.02039 -3.01282 D50 3.10182 -0.00006 0.00000 -0.02378 -0.02377 3.07805 D51 0.05354 -0.00024 0.00000 -0.02219 -0.02218 0.03136 Item Value Threshold Converged? Maximum Force 0.001286 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.226820 0.001800 NO RMS Displacement 0.062672 0.001200 NO Predicted change in Energy=-7.978083D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.185445 0.372536 -0.741086 2 8 0 -0.657673 -0.897888 -1.066824 3 8 0 -1.978316 1.402275 -1.276863 4 6 0 1.143542 0.904201 0.552354 5 6 0 1.698745 -0.415592 0.148553 6 6 0 -0.106720 0.874294 1.343283 7 1 0 -0.549859 1.846818 1.575328 8 6 0 0.969098 -1.610220 0.617613 9 1 0 1.293754 -2.565645 0.203042 10 6 0 -0.536667 -0.257442 1.957585 11 1 0 -1.351679 -0.246139 2.679719 12 6 0 0.006781 -1.543854 1.566164 13 1 0 -0.444780 -2.438311 1.989393 14 6 0 1.735808 2.073164 0.260017 15 1 0 2.662755 2.153069 -0.289438 16 1 0 1.339342 3.033423 0.555730 17 6 0 2.812050 -0.545739 -0.590571 18 1 0 3.215733 -1.502245 -0.889995 19 1 0 3.395123 0.288828 -0.951165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.413728 0.000000 3 O 1.405725 2.660632 0.000000 4 C 2.716585 3.018881 3.652411 0.000000 5 C 3.119480 2.694895 4.342491 1.487669 0.000000 6 C 2.400000 3.041841 3.262943 1.479736 2.520097 7 H 2.818377 3.811300 3.220729 2.191486 3.494339 8 C 3.227915 2.447678 4.620759 2.521310 1.476326 9 H 3.958625 2.863920 5.351724 3.490618 2.188542 10 C 2.846157 3.093842 3.910839 2.479353 2.880047 11 H 3.480273 3.865619 4.331799 3.474923 3.967442 12 C 3.227593 2.791307 4.550064 2.883229 2.478979 13 H 3.988102 3.429094 5.269749 3.969916 3.474879 14 C 3.525345 4.039357 4.075145 1.342651 2.491526 15 H 4.264144 4.575796 4.803981 2.139227 2.778339 16 H 3.890578 4.698506 4.126244 2.138208 3.491513 17 C 4.104370 3.519916 5.216643 2.488478 1.342644 18 H 4.786161 3.924256 5.963559 3.487883 2.135568 19 H 4.586147 4.224551 5.497243 2.776485 2.140861 6 7 8 9 10 6 C 0.000000 7 H 1.093628 0.000000 8 C 2.802997 3.895583 0.000000 9 H 3.885184 4.975129 1.090920 0.000000 10 C 1.357589 2.138739 2.427521 3.428799 0.000000 11 H 2.142744 2.498612 3.391018 4.302598 1.088967 12 C 2.431049 3.436072 1.352851 2.135054 1.450311 13 H 3.391916 4.306370 2.136952 2.495949 2.183035 14 C 2.450645 2.646800 3.779290 4.660172 3.671185 15 H 3.459918 3.727201 4.225347 4.937911 4.593035 16 H 2.715359 2.452895 4.658791 5.610350 4.039109 17 C 3.778294 4.660245 2.447305 2.648597 4.217834 18 H 4.655551 5.610145 2.707750 2.453478 4.872242 19 H 4.227312 4.936941 3.457317 3.727729 4.921200 11 12 13 14 15 11 H 0.000000 12 C 2.183914 0.000000 13 H 2.470756 1.087697 0.000000 14 C 4.557049 4.216440 5.300859 0.000000 15 H 5.539654 4.915760 5.994215 1.080517 0.000000 16 H 4.744307 4.873208 5.931134 1.080152 1.800209 17 C 5.302942 3.676585 4.565631 2.956425 2.719657 18 H 5.931434 4.041264 4.750416 4.036862 3.745367 19 H 6.000136 4.601796 5.552389 2.721055 2.109417 16 17 18 19 16 H 0.000000 17 C 4.036493 0.000000 18 H 5.116957 1.080517 0.000000 19 H 3.745633 1.080048 1.801073 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 16 0 -1.563647 0.052796 -0.467445 2 8 0 -0.793009 -0.684992 -1.395028 3 8 0 -2.735931 0.823764 -0.381286 4 6 0 0.763035 0.880171 0.664737 5 6 0 1.552616 0.141843 -0.357315 6 6 0 -0.166595 0.071275 1.483940 7 1 0 -0.797058 0.627931 2.182991 8 6 0 1.357098 -1.320420 -0.412988 9 1 0 1.825270 -1.836637 -1.252298 10 6 0 -0.066719 -1.280886 1.552730 11 1 0 -0.626915 -1.862875 2.283017 12 6 0 0.705568 -2.000515 0.558191 13 1 0 0.665324 -3.087405 0.569752 14 6 0 0.886805 2.199768 0.879350 15 1 0 1.568920 2.833503 0.331066 16 1 0 0.319707 2.739066 1.623854 17 6 0 2.417115 0.744223 -1.189464 18 1 0 2.988756 0.212264 -1.936300 19 1 0 2.612332 1.806480 -1.187538 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3626275 0.9543571 0.8525879 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 343.6919982112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.003027 -0.008221 0.009767 Ang= 1.50 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) = 0.259605985070E-02 A.U. after 15 cycles NFock= 14 Conv=0.28D-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 16 -0.007141311 -0.002177328 -0.012934970 2 8 -0.004460742 0.000445612 -0.005301753 3 8 -0.000338954 0.000648551 -0.000307771 4 6 0.000189815 -0.000016004 0.000014784 5 6 0.000335776 0.000000209 -0.000218245 6 6 0.006699307 0.004076577 0.013735628 7 1 -0.000227140 -0.000102340 0.000203345 8 6 0.005171361 -0.002399446 0.005104390 9 1 -0.000102837 -0.000059871 0.000103539 10 6 0.000246237 -0.000433024 -0.000382986 11 1 0.000087550 0.000002471 -0.000064244 12 6 -0.000205318 0.000001575 0.000069437 13 1 -0.000025232 0.000067251 0.000018238 14 6 -0.000062587 -0.000158398 -0.000093132 15 1 -0.000017763 -0.000027049 0.000009629 16 1 -0.000011184 -0.000008171 -0.000001202 17 6 -0.000103842 0.000144539 0.000010663 18 1 -0.000012257 -0.000006238 0.000003531 19 1 -0.000020881 0.000001084 0.000031119 ------------------------------------------------------------------- Cartesian Forces: Max 0.013735628 RMS 0.003193927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014404124 RMS 0.001656029 Search for a saddle point. Step number 57 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 53 54 55 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00299 0.00095 0.00599 0.01003 0.01183 Eigenvalues --- 0.01613 0.01767 0.01925 0.01945 0.02232 Eigenvalues --- 0.02467 0.02524 0.03373 0.03619 0.04398 Eigenvalues --- 0.04597 0.04976 0.05015 0.06355 0.07438 Eigenvalues --- 0.08475 0.08622 0.09439 0.10080 0.10353 Eigenvalues --- 0.10623 0.10867 0.11605 0.13696 0.14584 Eigenvalues --- 0.16000 0.24616 0.25375 0.26564 0.26840 Eigenvalues --- 0.26925 0.27743 0.27903 0.28062 0.31685 Eigenvalues --- 0.33680 0.37279 0.40470 0.47980 0.51946 Eigenvalues --- 0.53872 0.67726 0.77366 0.794491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D7 D6 D8 A1 1 0.63338 -0.44422 -0.44355 -0.44353 0.03586 A2 A4 D28 D36 D38 1 0.02607 -0.02496 -0.01911 -0.01882 -0.01743 RFO step: Lambda0=1.021850897D-05 Lambda=-3.01188510D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00606234 RMS(Int)= 0.00010939 Iteration 2 RMS(Cart)= 0.00008803 RMS(Int)= 0.00007351 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007351 Iteration 1 RMS(Cart)= 0.00001101 RMS(Int)= 0.00000419 Iteration 2 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000453 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67156 0.00113 0.00000 0.00325 0.00329 2.67485 R2 2.65644 0.00078 0.00000 0.00116 0.00116 2.65760 R3 4.53534 0.01440 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.00812 0.00000 0.00000 0.00000 4.62544 R5 2.81129 0.00056 0.00000 0.00060 0.00056 2.81184 R6 2.79630 0.00042 0.00000 0.00082 0.00082 2.79711 R7 2.53724 -0.00019 0.00000 -0.00005 -0.00005 2.53719 R8 2.78985 0.00044 0.00000 -0.00037 -0.00041 2.78944 R9 2.53723 -0.00015 0.00000 -0.00022 -0.00022 2.53700 R10 2.06666 0.00004 0.00000 -0.00031 -0.00031 2.06635 R11 2.56547 0.00018 0.00000 -0.00034 -0.00035 2.56512 R12 2.06154 -0.00002 0.00000 -0.00012 -0.00012 2.06142 R13 2.55652 0.00031 0.00000 0.00064 0.00065 2.55717 R14 2.05785 -0.00011 0.00000 0.00005 0.00005 2.05790 R15 2.74069 0.00023 0.00000 -0.00066 -0.00066 2.74003 R16 2.05545 -0.00004 0.00000 -0.00003 -0.00003 2.05541 R17 2.04188 -0.00002 0.00000 -0.00009 -0.00009 2.04179 R18 2.04119 0.00000 0.00000 0.00003 0.00003 2.04122 R19 2.04188 0.00000 0.00000 0.00004 0.00004 2.04192 R20 2.04099 -0.00002 0.00000 0.00000 0.00000 2.04099 A1 2.46710 0.00086 0.00000 0.00556 0.00512 2.47222 A2 1.79280 -0.00157 0.00000 0.00217 0.00198 1.79479 A3 2.01682 0.00071 0.00000 -0.00239 -0.00286 2.01396 A4 1.92952 0.00037 0.00000 -0.00204 -0.00199 1.92752 A5 2.02916 0.00031 0.00000 0.00265 0.00267 2.03182 A6 2.15156 -0.00026 0.00000 -0.00187 -0.00188 2.14969 A7 2.10213 -0.00005 0.00000 -0.00075 -0.00076 2.10137 A8 2.03442 0.00009 0.00000 -0.00069 -0.00072 2.03370 A9 2.14704 -0.00023 0.00000 -0.00019 -0.00018 2.14686 A10 2.10166 0.00013 0.00000 0.00092 0.00093 2.10259 A11 1.49049 -0.00011 0.00000 -0.00212 -0.00210 1.48839 A12 1.75999 0.00009 0.00000 0.00251 0.00248 1.76246 A13 1.64723 -0.00018 0.00000 -0.00035 -0.00033 1.64690 A14 2.02395 0.00040 0.00000 0.00479 0.00476 2.02870 A15 2.12504 -0.00055 0.00000 -0.00393 -0.00392 2.12112 A16 2.11412 0.00018 0.00000 -0.00090 -0.00089 2.11324 A17 1.44480 0.00053 0.00000 0.00413 0.00411 1.44891 A18 1.76313 -0.00088 0.00000 0.00206 0.00211 1.76523 A19 1.56628 0.00053 0.00000 -0.00486 -0.00491 1.56136 A20 2.02736 0.00037 0.00000 0.00193 0.00191 2.02927 A21 2.13487 -0.00046 0.00000 -0.00058 -0.00056 2.13431 A22 2.11894 0.00007 0.00000 -0.00141 -0.00141 2.11753 A23 2.12756 -0.00018 0.00000 -0.00153 -0.00152 2.12603 A24 2.09282 0.00039 0.00000 0.00268 0.00265 2.09547 A25 2.05853 -0.00019 0.00000 -0.00100 -0.00099 2.05754 A26 2.09357 0.00027 0.00000 0.00025 0.00024 2.09381 A27 2.12679 -0.00009 0.00000 0.00065 0.00066 2.12745 A28 2.05876 -0.00016 0.00000 -0.00087 -0.00087 2.05790 A29 2.15739 -0.00003 0.00000 0.00010 0.00010 2.15749 A30 2.15613 0.00000 0.00000 -0.00022 -0.00022 2.15592 A31 1.96964 0.00003 0.00000 0.00011 0.00011 1.96975 A32 2.15094 0.00000 0.00000 -0.00010 -0.00010 2.15084 A33 2.16101 -0.00003 0.00000 -0.00010 -0.00010 2.16090 A34 1.97123 0.00003 0.00000 0.00020 0.00020 1.97143 D1 2.96979 -0.00007 0.00000 0.04012 0.04034 3.01013 D2 -0.03342 -0.00004 0.00000 -0.01654 -0.01656 -0.04998 D3 1.14371 -0.00017 0.00000 0.01217 0.01217 1.15588 D4 -3.12221 0.00022 0.00000 0.01668 0.01665 -3.10556 D5 -0.97790 0.00038 0.00000 0.01618 0.01617 -0.96173 D6 -1.90225 -0.00022 0.00000 -0.02763 -0.02752 -1.92978 D7 0.11501 0.00017 0.00000 -0.02312 -0.02304 0.09197 D8 2.25932 0.00033 0.00000 -0.02362 -0.02352 2.23580 D9 -1.09519 0.00041 0.00000 0.01591 0.01589 -1.07930 D10 -3.10834 -0.00009 0.00000 0.01340 0.01339 -3.09495 D11 1.04543 -0.00019 0.00000 0.01570 0.01571 1.06114 D12 -0.03447 0.00012 0.00000 -0.00511 -0.00513 -0.03960 D13 3.12010 0.00032 0.00000 -0.00838 -0.00840 3.11170 D14 3.07945 0.00001 0.00000 -0.00388 -0.00390 3.07555 D15 -0.04917 0.00020 0.00000 -0.00715 -0.00717 -0.05633 D16 -1.32447 -0.00006 0.00000 0.00338 0.00334 -1.32112 D17 -3.06677 -0.00011 0.00000 0.00159 0.00159 -3.06518 D18 0.28661 -0.00031 0.00000 0.00187 0.00189 0.28851 D19 1.84396 0.00005 0.00000 0.00220 0.00217 1.84613 D20 0.10166 0.00000 0.00000 0.00042 0.00041 0.10207 D21 -2.82814 -0.00020 0.00000 0.00070 0.00072 -2.82743 D22 -0.00196 0.00005 0.00000 -0.00115 -0.00115 -0.00312 D23 -3.13550 0.00005 0.00000 0.00041 0.00040 -3.13509 D24 3.11084 -0.00006 0.00000 0.00018 0.00018 3.11102 D25 -0.02269 -0.00006 0.00000 0.00173 0.00174 -0.02096 D26 1.26962 0.00107 0.00000 0.00142 0.00134 1.27096 D27 2.99345 0.00032 0.00000 0.00558 0.00557 2.99902 D28 -0.21555 0.00001 0.00000 0.00446 0.00447 -0.21108 D29 -1.88460 0.00088 0.00000 0.00459 0.00452 -1.88008 D30 -0.16076 0.00013 0.00000 0.00875 0.00874 -0.15202 D31 2.91342 -0.00018 0.00000 0.00763 0.00764 2.92107 D32 -3.13614 -0.00010 0.00000 0.00209 0.00209 -3.13404 D33 0.00110 -0.00009 0.00000 0.00323 0.00324 0.00434 D34 0.01892 0.00010 0.00000 -0.00129 -0.00129 0.01763 D35 -3.12703 0.00011 0.00000 -0.00014 -0.00014 -3.12717 D36 -1.81097 -0.00016 0.00000 -0.00281 -0.00278 -1.81374 D37 1.22925 0.00001 0.00000 -0.00115 -0.00111 1.22815 D38 2.94866 0.00011 0.00000 0.00009 0.00008 2.94874 D39 -0.29431 0.00028 0.00000 0.00175 0.00175 -0.29256 D40 0.02969 -0.00012 0.00000 -0.00026 -0.00025 0.02944 D41 3.06991 0.00005 0.00000 0.00140 0.00142 3.07133 D42 -1.19351 -0.00102 0.00000 -0.00261 -0.00256 -1.19608 D43 1.84937 -0.00075 0.00000 -0.00229 -0.00225 1.84712 D44 0.22513 0.00000 0.00000 -0.00076 -0.00077 0.22436 D45 -3.01517 0.00027 0.00000 -0.00044 -0.00046 -3.01563 D46 -2.98736 -0.00032 0.00000 -0.00181 -0.00179 -2.98915 D47 0.05553 -0.00005 0.00000 -0.00149 -0.00148 0.05405 D48 0.03387 -0.00010 0.00000 -0.00190 -0.00190 0.03197 D49 -3.01282 -0.00036 0.00000 -0.00230 -0.00228 -3.01510 D50 3.07805 0.00006 0.00000 -0.00035 -0.00034 3.07771 D51 0.03136 -0.00020 0.00000 -0.00074 -0.00072 0.03065 Item Value Threshold Converged? Maximum Force 0.001694 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.026178 0.001800 NO RMS Displacement 0.006056 0.001200 NO Predicted change in Energy=-9.085617D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.176267 0.373942 -0.747988 2 8 0 -0.661789 -0.906420 -1.063492 3 8 0 -1.992168 1.393833 -1.269444 4 6 0 1.145121 0.904265 0.554312 5 6 0 1.700433 -0.415357 0.149019 6 6 0 -0.108161 0.877621 1.341380 7 1 0 -0.553497 1.848772 1.574197 8 6 0 0.971203 -1.609722 0.618718 9 1 0 1.297221 -2.566636 0.208845 10 6 0 -0.538383 -0.255262 1.952959 11 1 0 -1.355285 -0.244156 2.672999 12 6 0 0.006397 -1.541801 1.565119 13 1 0 -0.446133 -2.435157 1.989592 14 6 0 1.740684 2.072145 0.264487 15 1 0 2.669476 2.150548 -0.281963 16 1 0 1.345787 3.032889 0.560775 17 6 0 2.810775 -0.544344 -0.594538 18 1 0 3.213455 -1.500461 -0.896613 19 1 0 3.392722 0.290837 -0.955524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.415471 0.000000 3 O 1.406339 2.665237 0.000000 4 C 2.714050 3.026680 3.661741 0.000000 5 C 3.114967 2.700263 4.349771 1.487964 0.000000 6 C 2.400000 3.045113 3.260730 1.480168 2.522801 7 H 2.820551 3.815785 3.219167 2.194894 3.498230 8 C 3.227141 2.447678 4.622561 2.520818 1.476110 9 H 3.959883 2.865812 5.356374 3.491366 2.189557 10 C 2.845683 3.088400 3.900883 2.476873 2.879605 11 H 3.480984 3.857576 4.316421 3.472713 3.967014 12 C 3.227883 2.785637 4.543892 2.881260 2.478704 13 H 3.989796 3.421237 5.260485 3.967852 3.474916 14 C 3.523862 4.050587 4.092339 1.342624 2.490506 15 H 4.261837 4.588374 4.824797 2.139215 2.776447 16 H 3.891480 4.710283 4.144653 2.138072 3.490805 17 C 4.094301 3.522743 5.223054 2.488519 1.342525 18 H 4.775472 3.924060 5.967785 3.487964 2.135423 19 H 4.574455 4.228965 5.505651 2.776259 2.140693 6 7 8 9 10 6 C 0.000000 7 H 1.093464 0.000000 8 C 2.806090 3.898569 0.000000 9 H 3.888527 4.978471 1.090856 0.000000 10 C 1.357404 2.137908 2.427676 3.428385 0.000000 11 H 2.141708 2.496113 3.390780 4.301367 1.088995 12 C 2.432444 3.436503 1.353196 2.134477 1.449961 13 H 3.392477 4.305361 2.137634 2.495522 2.182153 14 C 2.450472 2.651132 3.778059 4.660262 3.669047 15 H 3.459892 3.731481 4.223149 4.937186 4.590551 16 H 2.714496 2.456916 4.658059 5.610784 4.037352 17 C 3.780204 4.663554 2.447661 2.650648 4.217839 18 H 4.658005 5.613572 2.708479 2.455752 4.873075 19 H 4.228033 4.939564 3.457473 3.729883 4.920476 11 12 13 14 15 11 H 0.000000 12 C 2.182993 0.000000 13 H 2.468621 1.087679 0.000000 14 C 4.555349 4.214262 5.298483 0.000000 15 H 5.537609 4.912957 5.991299 1.080467 0.000000 16 H 4.743028 4.871392 5.928914 1.080166 1.800246 17 C 5.303109 3.677441 4.567313 2.954493 2.716636 18 H 5.932438 4.043149 4.753568 4.034937 3.742135 19 H 5.999664 4.602108 5.553517 2.718587 2.106014 16 17 18 19 16 H 0.000000 17 C 4.034542 0.000000 18 H 5.115019 1.080537 0.000000 19 H 3.742720 1.080046 1.801209 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 16 0 -1.557755 0.065305 -0.472939 2 8 0 -0.797794 -0.699044 -1.390428 3 8 0 -2.740722 0.820139 -0.380178 4 6 0 0.769150 0.880264 0.661709 5 6 0 1.554341 0.132801 -0.357511 6 6 0 -0.168958 0.083931 1.484330 7 1 0 -0.797816 0.645525 2.180615 8 6 0 1.351988 -1.328636 -0.403929 9 1 0 1.820210 -1.854640 -1.237029 10 6 0 -0.076445 -1.268306 1.558099 11 1 0 -0.641520 -1.843278 2.290225 12 6 0 0.694104 -1.998574 0.570500 13 1 0 0.647562 -3.085079 0.590140 14 6 0 0.903586 2.199815 0.869922 15 1 0 1.591588 2.825186 0.319493 16 1 0 0.340900 2.747056 1.611994 17 6 0 2.417314 0.727561 -1.196506 18 1 0 2.984300 0.189372 -1.942455 19 1 0 2.616510 1.789070 -1.200801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3630475 0.9535562 0.8527195 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 343.6554072896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003055 0.000003 0.002236 Ang= 0.43 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) = 0.258056303937E-02 A.U. after 14 cycles NFock= 13 Conv=0.61D-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 16 -0.006467820 -0.003058148 -0.013516062 2 8 -0.005293471 0.002236542 -0.004991272 3 8 -0.000054483 -0.000219088 -0.000021767 4 6 0.000155368 0.000473233 -0.000055495 5 6 -0.000205831 0.000095819 -0.000201606 6 6 0.007223786 0.003397928 0.013369187 7 1 0.000028741 -0.000008973 -0.000052402 8 6 0.004820954 -0.002501462 0.005608042 9 1 -0.000035752 0.000011450 -0.000031120 10 6 -0.000247302 -0.000399903 0.000108729 11 1 -0.000024136 -0.000041885 -0.000007714 12 6 0.000122852 -0.000038552 -0.000225913 13 1 0.000022188 -0.000001332 -0.000039906 14 6 -0.000040074 -0.000001836 0.000043512 15 1 -0.000006640 -0.000002204 -0.000004693 16 1 -0.000015772 -0.000004560 -0.000044407 17 6 0.000041076 0.000069380 0.000067108 18 1 -0.000003999 -0.000002390 0.000011516 19 1 -0.000019687 -0.000004017 -0.000015736 ------------------------------------------------------------------- Cartesian Forces: Max 0.013516062 RMS 0.003233436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014328536 RMS 0.001639906 Search for a saddle point. Step number 58 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 53 54 56 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00483 0.00118 0.00333 0.00987 0.01190 Eigenvalues --- 0.01618 0.01768 0.01925 0.01943 0.02233 Eigenvalues --- 0.02469 0.02524 0.03413 0.03666 0.04398 Eigenvalues --- 0.04599 0.05010 0.05109 0.06381 0.07457 Eigenvalues --- 0.08475 0.08622 0.09462 0.10081 0.10355 Eigenvalues --- 0.10623 0.10867 0.11623 0.13709 0.14605 Eigenvalues --- 0.15997 0.24616 0.25374 0.26564 0.26840 Eigenvalues --- 0.26925 0.27744 0.27903 0.28062 0.31689 Eigenvalues --- 0.33698 0.37275 0.40474 0.47980 0.51957 Eigenvalues --- 0.53891 0.67708 0.77366 0.794481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D8 D7 D6 D10 1 0.63043 -0.41787 -0.41544 -0.40519 0.11731 D11 D9 D2 D3 D4 1 0.11280 0.11103 -0.11074 0.10421 0.09397 RFO step: Lambda0=8.282751333D-06 Lambda=-2.09079667D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01019453 RMS(Int)= 0.00011221 Iteration 2 RMS(Cart)= 0.00012698 RMS(Int)= 0.00002171 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002171 Iteration 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67485 -0.00078 0.00000 0.00083 0.00084 2.67570 R2 2.65760 -0.00012 0.00000 0.00033 0.00033 2.65792 R3 4.53534 0.01433 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.00816 0.00000 0.00000 0.00000 4.62544 R5 2.81184 0.00042 0.00000 0.00016 0.00015 2.81200 R6 2.79711 0.00008 0.00000 -0.00072 -0.00072 2.79639 R7 2.53719 -0.00003 0.00000 -0.00009 -0.00009 2.53710 R8 2.78944 0.00047 0.00000 0.00102 0.00101 2.79046 R9 2.53700 -0.00003 0.00000 0.00006 0.00006 2.53707 R10 2.06635 -0.00003 0.00000 -0.00023 -0.00023 2.06612 R11 2.56512 0.00056 0.00000 0.00169 0.00168 2.56681 R12 2.06142 -0.00001 0.00000 -0.00011 -0.00011 2.06131 R13 2.55717 -0.00010 0.00000 -0.00063 -0.00063 2.55654 R14 2.05790 0.00001 0.00000 -0.00006 -0.00006 2.05785 R15 2.74003 0.00026 0.00000 -0.00003 -0.00004 2.73999 R16 2.05541 -0.00002 0.00000 -0.00003 -0.00003 2.05539 R17 2.04179 0.00000 0.00000 0.00002 0.00002 2.04180 R18 2.04122 -0.00001 0.00000 0.00000 0.00000 2.04122 R19 2.04192 0.00000 0.00000 0.00002 0.00002 2.04194 R20 2.04099 -0.00001 0.00000 -0.00002 -0.00002 2.04097 A1 2.47222 0.00052 0.00000 -0.00547 -0.00545 2.46676 A2 1.79479 -0.00142 0.00000 -0.00272 -0.00281 1.79197 A3 2.01396 0.00091 0.00000 0.00739 0.00740 2.02135 A4 1.92752 0.00046 0.00000 0.00175 0.00164 1.92917 A5 2.03182 -0.00009 0.00000 -0.00188 -0.00189 2.02993 A6 2.14969 0.00009 0.00000 0.00088 0.00089 2.15058 A7 2.10137 0.00000 0.00000 0.00099 0.00099 2.10236 A8 2.03370 0.00026 0.00000 0.00177 0.00175 2.03545 A9 2.14686 -0.00020 0.00000 -0.00135 -0.00134 2.14552 A10 2.10259 -0.00005 0.00000 -0.00045 -0.00044 2.10215 A11 1.48839 -0.00009 0.00000 -0.00086 -0.00088 1.48751 A12 1.76246 0.00014 0.00000 -0.00083 -0.00080 1.76166 A13 1.64690 -0.00025 0.00000 -0.00019 -0.00021 1.64669 A14 2.02870 -0.00001 0.00000 -0.00053 -0.00054 2.02817 A15 2.12112 -0.00007 0.00000 0.00122 0.00123 2.12235 A16 2.11324 0.00013 0.00000 -0.00027 -0.00027 2.11297 A17 1.44891 0.00040 0.00000 0.00291 0.00289 1.45180 A18 1.76523 -0.00084 0.00000 0.00234 0.00237 1.76760 A19 1.56136 0.00059 0.00000 -0.00811 -0.00814 1.55323 A20 2.02927 0.00021 0.00000 -0.00029 -0.00029 2.02898 A21 2.13431 -0.00030 0.00000 0.00030 0.00030 2.13461 A22 2.11753 0.00007 0.00000 0.00022 0.00022 2.11775 A23 2.12603 0.00003 0.00000 0.00008 0.00008 2.12612 A24 2.09547 0.00004 0.00000 0.00035 0.00034 2.09581 A25 2.05754 -0.00007 0.00000 -0.00045 -0.00044 2.05710 A26 2.09381 0.00022 0.00000 -0.00035 -0.00035 2.09346 A27 2.12745 -0.00017 0.00000 -0.00040 -0.00040 2.12705 A28 2.05790 -0.00003 0.00000 0.00084 0.00084 2.05873 A29 2.15749 -0.00001 0.00000 -0.00005 -0.00005 2.15743 A30 2.15592 0.00001 0.00000 0.00012 0.00012 2.15603 A31 1.96975 0.00000 0.00000 -0.00005 -0.00005 1.96969 A32 2.15084 -0.00001 0.00000 -0.00007 -0.00007 2.15077 A33 2.16090 0.00000 0.00000 0.00007 0.00007 2.16098 A34 1.97143 0.00001 0.00000 -0.00001 -0.00001 1.97143 D1 3.01013 0.00019 0.00000 -0.03582 -0.03575 2.97437 D2 -0.04998 0.00010 0.00000 -0.02163 -0.02163 -0.07161 D3 1.15588 0.00008 0.00000 0.01962 0.01960 1.17548 D4 -3.10556 0.00005 0.00000 0.01893 0.01890 -3.08666 D5 -0.96173 0.00014 0.00000 0.01842 0.01839 -0.94334 D6 -1.92978 0.00000 0.00000 0.02993 0.02997 -1.89981 D7 0.09197 -0.00003 0.00000 0.02924 0.02927 0.12124 D8 2.23580 0.00007 0.00000 0.02873 0.02876 2.26456 D9 -1.07930 0.00039 0.00000 0.02161 0.02162 -1.05768 D10 -3.09495 0.00007 0.00000 0.02154 0.02155 -3.07341 D11 1.06114 -0.00004 0.00000 0.02288 0.02290 1.08403 D12 -0.03960 0.00014 0.00000 -0.00853 -0.00853 -0.04813 D13 3.11170 0.00033 0.00000 -0.00604 -0.00605 3.10565 D14 3.07555 0.00004 0.00000 -0.00897 -0.00896 3.06659 D15 -0.05633 0.00023 0.00000 -0.00649 -0.00648 -0.06281 D16 -1.32112 0.00007 0.00000 0.00293 0.00297 -1.31815 D17 -3.06518 -0.00004 0.00000 0.00428 0.00429 -3.06089 D18 0.28851 -0.00027 0.00000 0.00212 0.00212 0.29063 D19 1.84613 0.00016 0.00000 0.00336 0.00339 1.84952 D20 0.10207 0.00006 0.00000 0.00471 0.00471 0.10679 D21 -2.82743 -0.00018 0.00000 0.00255 0.00254 -2.82489 D22 -0.00312 0.00006 0.00000 0.00030 0.00029 -0.00283 D23 -3.13509 0.00001 0.00000 -0.00087 -0.00087 -3.13597 D24 3.11102 -0.00005 0.00000 -0.00021 -0.00020 3.11082 D25 -0.02096 -0.00009 0.00000 -0.00137 -0.00136 -0.02232 D26 1.27096 0.00100 0.00000 0.00159 0.00155 1.27251 D27 2.99902 0.00024 0.00000 0.00561 0.00560 3.00462 D28 -0.21108 -0.00001 0.00000 0.00946 0.00947 -0.20161 D29 -1.88008 0.00082 0.00000 -0.00084 -0.00087 -1.88095 D30 -0.15202 0.00006 0.00000 0.00318 0.00318 -0.14884 D31 2.92107 -0.00020 0.00000 0.00704 0.00705 2.92812 D32 -3.13404 -0.00011 0.00000 -0.00222 -0.00221 -3.13626 D33 0.00434 -0.00012 0.00000 -0.00302 -0.00301 0.00133 D34 0.01763 0.00009 0.00000 0.00035 0.00034 0.01797 D35 -3.12717 0.00008 0.00000 -0.00045 -0.00046 -3.12763 D36 -1.81374 -0.00015 0.00000 0.00320 0.00318 -1.81056 D37 1.22815 -0.00004 0.00000 0.00298 0.00294 1.23109 D38 2.94874 0.00011 0.00000 0.00427 0.00428 2.95302 D39 -0.29256 0.00022 0.00000 0.00405 0.00404 -0.28852 D40 0.02944 -0.00012 0.00000 0.00202 0.00202 0.03146 D41 3.07133 -0.00001 0.00000 0.00180 0.00178 3.07311 D42 -1.19608 -0.00091 0.00000 -0.00171 -0.00166 -1.19774 D43 1.84712 -0.00068 0.00000 -0.00056 -0.00053 1.84659 D44 0.22436 -0.00003 0.00000 -0.00348 -0.00348 0.22089 D45 -3.01563 0.00020 0.00000 -0.00233 -0.00234 -3.01797 D46 -2.98915 -0.00029 0.00000 0.00055 0.00057 -2.98858 D47 0.05405 -0.00006 0.00000 0.00170 0.00170 0.05575 D48 0.03197 -0.00012 0.00000 -0.00389 -0.00389 0.02808 D49 -3.01510 -0.00033 0.00000 -0.00493 -0.00491 -3.02001 D50 3.07771 0.00000 0.00000 -0.00408 -0.00409 3.07362 D51 0.03065 -0.00022 0.00000 -0.00512 -0.00511 0.02553 Item Value Threshold Converged? Maximum Force 0.000499 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.054960 0.001800 NO RMS Displacement 0.010211 0.001200 NO Predicted change in Energy=-6.249275D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.173960 0.373638 -0.747904 2 8 0 -0.675816 -0.917430 -1.047599 3 8 0 -1.963085 1.400826 -1.296035 4 6 0 1.144512 0.905653 0.556139 5 6 0 1.697247 -0.414173 0.147707 6 6 0 -0.108458 0.876831 1.342910 7 1 0 -0.555201 1.847350 1.575094 8 6 0 0.973524 -1.610365 0.622924 9 1 0 1.301945 -2.566962 0.214392 10 6 0 -0.539443 -0.257255 1.953701 11 1 0 -1.359149 -0.247308 2.670519 12 6 0 0.008516 -1.543275 1.568700 13 1 0 -0.440788 -2.437288 1.995171 14 6 0 1.741687 2.073561 0.269981 15 1 0 2.670655 2.152314 -0.276138 16 1 0 1.347633 3.034045 0.568234 17 6 0 2.803683 -0.541647 -0.601967 18 1 0 3.206565 -1.497291 -0.905313 19 1 0 3.381525 0.294311 -0.967678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.415917 0.000000 3 O 1.406513 2.663286 0.000000 4 C 2.712726 3.034667 3.651425 0.000000 5 C 3.109115 2.704340 4.333202 1.488044 0.000000 6 C 2.400000 3.042335 3.267758 1.479788 2.521065 7 H 2.819753 3.812751 3.228761 2.194103 3.496490 8 C 3.229106 2.447678 4.623131 2.522706 1.476645 9 H 3.962733 2.867946 5.355852 3.492941 2.189797 10 C 2.845929 3.076074 3.916219 2.478152 2.879065 11 H 3.479294 3.839324 4.337584 3.473937 3.966608 12 C 3.231015 2.775790 4.556494 2.883230 2.479093 13 H 3.995411 3.409349 5.280203 3.969792 3.475242 14 C 3.525170 4.065263 4.078027 1.342577 2.491134 15 H 4.262313 4.606229 4.803797 2.139149 2.777413 16 H 3.894665 4.724343 4.135668 2.138097 3.491315 17 C 4.084201 3.527991 5.193940 2.487717 1.342558 18 H 4.765937 3.928024 5.939446 3.487413 2.135424 19 H 4.561474 4.235177 5.467819 2.774885 2.140754 6 7 8 9 10 6 C 0.000000 7 H 1.093342 0.000000 8 C 2.806280 3.898644 0.000000 9 H 3.888766 4.978620 1.090796 0.000000 10 C 1.358295 2.138447 2.427126 3.427922 0.000000 11 H 2.142536 2.496774 3.389976 4.300556 1.088965 12 C 2.433428 3.437172 1.352861 2.134255 1.449941 13 H 3.394005 4.306702 2.137087 2.495016 2.182658 14 C 2.450791 2.651450 3.779677 4.661644 3.670309 15 H 3.460006 3.731784 4.224490 4.938173 4.591615 16 H 2.715492 2.458209 4.659774 5.612360 4.038964 17 C 3.778253 4.661438 2.447856 2.650201 4.217678 18 H 4.656215 5.611589 2.708277 2.454692 4.872804 19 H 4.225888 4.937148 3.457785 3.729455 4.920637 11 12 13 14 15 11 H 0.000000 12 C 2.182669 0.000000 13 H 2.468906 1.087663 0.000000 14 C 4.556775 4.215691 5.299739 0.000000 15 H 5.538979 4.914039 5.992025 1.080476 0.000000 16 H 4.744844 4.872989 5.930437 1.080168 1.800223 17 C 5.303298 3.678045 4.567842 2.954224 2.716852 18 H 5.932518 4.043559 4.753902 4.034621 3.742015 19 H 6.000318 4.602948 5.554295 2.717830 2.106119 16 17 18 19 16 H 0.000000 17 C 4.034232 0.000000 18 H 5.114683 1.080550 0.000000 19 H 3.741909 1.080033 1.801205 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 16 0 -1.559306 0.058260 -0.464716 2 8 0 -0.807183 -0.719868 -1.377761 3 8 0 -2.730850 0.832643 -0.386647 4 6 0 0.765851 0.882205 0.663840 5 6 0 1.547040 0.142859 -0.364453 6 6 0 -0.162740 0.076065 1.487023 7 1 0 -0.792585 0.630806 2.187704 8 6 0 1.359875 -1.321118 -0.411590 9 1 0 1.829401 -1.840873 -1.247794 10 6 0 -0.062709 -1.276863 1.554431 11 1 0 -0.623939 -1.858392 2.284287 12 6 0 0.710585 -1.998725 0.562836 13 1 0 0.674033 -3.085639 0.579990 14 6 0 0.896257 2.200986 0.879066 15 1 0 1.578073 2.832427 0.327850 16 1 0 0.335551 2.741757 1.627358 17 6 0 2.396727 0.747614 -1.209891 18 1 0 2.962746 0.216242 -1.961458 19 1 0 2.584570 1.811176 -1.214793 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3578252 0.9569974 0.8535660 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 343.6750620829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001151 -0.001895 -0.002150 Ang= -0.35 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) = 0.257703219665E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-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 16 -0.006691354 -0.003450209 -0.013512324 2 8 -0.005180257 0.002433473 -0.005138180 3 8 0.000003686 -0.000074620 -0.000016999 4 6 0.000054368 -0.000002402 0.000028284 5 6 0.000132589 -0.000109207 0.000016288 6 6 0.006522968 0.002721462 0.013810166 7 1 -0.000013136 0.000003107 0.000031222 8 6 0.005021293 -0.002045869 0.005005734 9 1 0.000033512 -0.000002219 0.000016346 10 6 0.000161287 0.000450375 -0.000253515 11 1 0.000050436 0.000037855 0.000024795 12 6 0.000047416 0.000079899 0.000065215 13 1 -0.000049858 0.000025780 -0.000010327 14 6 -0.000057205 -0.000030480 -0.000038494 15 1 0.000003321 -0.000002907 0.000002702 16 1 -0.000013220 -0.000013679 -0.000000499 17 6 -0.000025816 -0.000018899 -0.000022867 18 1 0.000000729 -0.000000196 -0.000004482 19 1 -0.000000755 -0.000001266 -0.000003067 ------------------------------------------------------------------- Cartesian Forces: Max 0.013810166 RMS 0.003227934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014417770 RMS 0.001649708 Search for a saddle point. Step number 59 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 53 54 56 57 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00479 0.00110 0.00309 0.00993 0.01188 Eigenvalues --- 0.01620 0.01768 0.01925 0.01944 0.02233 Eigenvalues --- 0.02468 0.02524 0.03409 0.03633 0.04398 Eigenvalues --- 0.04598 0.05011 0.05037 0.06376 0.07462 Eigenvalues --- 0.08475 0.08622 0.09464 0.10081 0.10360 Eigenvalues --- 0.10624 0.10867 0.11617 0.13722 0.14625 Eigenvalues --- 0.16001 0.24616 0.25374 0.26563 0.26840 Eigenvalues --- 0.26925 0.27744 0.27904 0.28062 0.31705 Eigenvalues --- 0.33691 0.37281 0.40478 0.47984 0.51983 Eigenvalues --- 0.53956 0.67677 0.77368 0.794481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D8 D7 D6 D10 1 0.62365 -0.41722 -0.41436 -0.40395 0.12561 D11 D9 D2 D3 D4 1 0.12200 0.12050 -0.11933 0.11225 0.10184 RFO step: Lambda0=5.212580092D-08 Lambda=-2.87153639D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00347846 RMS(Int)= 0.00000307 Iteration 2 RMS(Cart)= 0.00000496 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67570 -0.00089 0.00000 -0.00066 -0.00066 2.67504 R2 2.65792 -0.00005 0.00000 0.00000 0.00000 2.65792 R3 4.53534 0.01442 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.00822 0.00000 0.00000 0.00000 4.62544 R5 2.81200 0.00035 0.00000 0.00014 0.00014 2.81214 R6 2.79639 0.00024 0.00000 0.00066 0.00066 2.79706 R7 2.53710 -0.00006 0.00000 -0.00005 -0.00005 2.53706 R8 2.79046 0.00000 0.00000 -0.00022 -0.00022 2.79023 R9 2.53707 0.00000 0.00000 -0.00008 -0.00008 2.53699 R10 2.06612 0.00001 0.00000 0.00017 0.00017 2.06629 R11 2.56681 -0.00056 0.00000 -0.00124 -0.00124 2.56557 R12 2.06131 0.00001 0.00000 0.00005 0.00005 2.06136 R13 2.55654 0.00027 0.00000 0.00008 0.00008 2.55662 R14 2.05785 -0.00002 0.00000 -0.00001 -0.00001 2.05783 R15 2.73999 0.00025 0.00000 0.00003 0.00003 2.74002 R16 2.05539 0.00000 0.00000 -0.00001 -0.00001 2.05537 R17 2.04180 0.00000 0.00000 0.00002 0.00002 2.04182 R18 2.04122 -0.00001 0.00000 0.00002 0.00002 2.04125 R19 2.04194 0.00000 0.00000 0.00001 0.00001 2.04195 R20 2.04097 0.00000 0.00000 0.00001 0.00001 2.04097 A1 2.46676 0.00063 0.00000 -0.00072 -0.00072 2.46605 A2 1.79197 -0.00140 0.00000 0.00044 0.00044 1.79241 A3 2.02135 0.00077 0.00000 0.00008 0.00008 2.02143 A4 1.92917 0.00040 0.00000 -0.00026 -0.00027 1.92890 A5 2.02993 0.00020 0.00000 0.00046 0.00046 2.03039 A6 2.15058 -0.00007 0.00000 -0.00025 -0.00025 2.15032 A7 2.10236 -0.00013 0.00000 -0.00018 -0.00017 2.10219 A8 2.03545 -0.00003 0.00000 -0.00068 -0.00069 2.03476 A9 2.14552 0.00004 0.00000 0.00053 0.00053 2.14605 A10 2.10215 0.00000 0.00000 0.00016 0.00017 2.10232 A11 1.48751 -0.00021 0.00000 -0.00120 -0.00120 1.48631 A12 1.76166 0.00014 0.00000 0.00095 0.00095 1.76262 A13 1.64669 -0.00007 0.00000 0.00077 0.00077 1.64746 A14 2.02817 0.00011 0.00000 -0.00014 -0.00014 2.02803 A15 2.12235 -0.00015 0.00000 0.00008 0.00008 2.12243 A16 2.11297 0.00007 0.00000 -0.00007 -0.00007 2.11290 A17 1.45180 0.00047 0.00000 0.00053 0.00053 1.45233 A18 1.76760 -0.00084 0.00000 -0.00035 -0.00035 1.76725 A19 1.55323 0.00059 0.00000 0.00097 0.00097 1.55420 A20 2.02898 0.00016 0.00000 -0.00006 -0.00006 2.02892 A21 2.13461 -0.00033 0.00000 0.00004 0.00004 2.13465 A22 2.11775 0.00016 0.00000 -0.00006 -0.00006 2.11768 A23 2.12612 -0.00006 0.00000 0.00003 0.00003 2.12615 A24 2.09581 0.00009 0.00000 -0.00014 -0.00014 2.09567 A25 2.05710 -0.00002 0.00000 0.00018 0.00018 2.05728 A26 2.09346 0.00025 0.00000 0.00014 0.00014 2.09359 A27 2.12705 -0.00010 0.00000 0.00029 0.00029 2.12735 A28 2.05873 -0.00013 0.00000 -0.00049 -0.00049 2.05825 A29 2.15743 0.00001 0.00000 0.00000 0.00000 2.15743 A30 2.15603 -0.00002 0.00000 -0.00002 -0.00002 2.15601 A31 1.96969 0.00001 0.00000 0.00002 0.00002 1.96972 A32 2.15077 0.00000 0.00000 0.00002 0.00002 2.15080 A33 2.16098 0.00000 0.00000 0.00000 0.00000 2.16097 A34 1.97143 0.00000 0.00000 -0.00002 -0.00002 1.97141 D1 2.97437 -0.00001 0.00000 -0.00066 -0.00066 2.97371 D2 -0.07161 0.00004 0.00000 0.00242 0.00242 -0.06919 D3 1.17548 -0.00009 0.00000 -0.00200 -0.00200 1.17347 D4 -3.08666 -0.00001 0.00000 -0.00235 -0.00236 -3.08901 D5 -0.94334 0.00007 0.00000 -0.00200 -0.00200 -0.94534 D6 -1.89981 -0.00008 0.00000 0.00019 0.00019 -1.89962 D7 0.12124 0.00000 0.00000 -0.00016 -0.00016 0.12108 D8 2.26456 0.00008 0.00000 0.00019 0.00019 2.26475 D9 -1.05768 0.00024 0.00000 -0.00267 -0.00267 -1.06034 D10 -3.07341 -0.00003 0.00000 -0.00271 -0.00271 -3.07611 D11 1.08403 -0.00024 0.00000 -0.00283 -0.00283 1.08121 D12 -0.04813 0.00017 0.00000 0.00516 0.00516 -0.04297 D13 3.10565 0.00031 0.00000 0.00455 0.00455 3.11020 D14 3.06659 0.00008 0.00000 0.00655 0.00655 3.07314 D15 -0.06281 0.00022 0.00000 0.00593 0.00593 -0.05688 D16 -1.31815 0.00001 0.00000 -0.00310 -0.00310 -1.32125 D17 -3.06089 -0.00004 0.00000 -0.00358 -0.00358 -3.06447 D18 0.29063 -0.00019 0.00000 -0.00294 -0.00294 0.28769 D19 1.84952 0.00011 0.00000 -0.00445 -0.00445 1.84507 D20 0.10679 0.00005 0.00000 -0.00493 -0.00493 0.10186 D21 -2.82489 -0.00009 0.00000 -0.00428 -0.00429 -2.82917 D22 -0.00283 0.00004 0.00000 -0.00067 -0.00067 -0.00350 D23 -3.13597 0.00004 0.00000 -0.00022 -0.00022 -3.13619 D24 3.11082 -0.00005 0.00000 0.00079 0.00079 3.11160 D25 -0.02232 -0.00005 0.00000 0.00123 0.00123 -0.02109 D26 1.27251 0.00100 0.00000 -0.00273 -0.00273 1.26977 D27 3.00462 0.00028 0.00000 -0.00287 -0.00287 3.00175 D28 -0.20161 -0.00008 0.00000 -0.00423 -0.00423 -0.20584 D29 -1.88095 0.00086 0.00000 -0.00213 -0.00213 -1.88308 D30 -0.14884 0.00014 0.00000 -0.00227 -0.00227 -0.15111 D31 2.92812 -0.00021 0.00000 -0.00363 -0.00363 2.92449 D32 -3.13626 -0.00007 0.00000 0.00068 0.00068 -3.13558 D33 0.00133 -0.00007 0.00000 0.00090 0.00090 0.00223 D34 0.01797 0.00008 0.00000 0.00005 0.00005 0.01802 D35 -3.12763 0.00007 0.00000 0.00027 0.00027 -3.12736 D36 -1.81056 -0.00024 0.00000 -0.00237 -0.00237 -1.81293 D37 1.23109 -0.00013 0.00000 -0.00149 -0.00149 1.22960 D38 2.95302 0.00006 0.00000 -0.00143 -0.00143 2.95159 D39 -0.28852 0.00017 0.00000 -0.00055 -0.00055 -0.28906 D40 0.03146 -0.00009 0.00000 -0.00075 -0.00075 0.03071 D41 3.07311 0.00002 0.00000 0.00013 0.00013 3.07324 D42 -1.19774 -0.00090 0.00000 -0.00045 -0.00045 -1.19819 D43 1.84659 -0.00070 0.00000 -0.00121 -0.00121 1.84538 D44 0.22089 0.00008 0.00000 0.00079 0.00080 0.22168 D45 -3.01797 0.00028 0.00000 0.00004 0.00004 -3.01793 D46 -2.98858 -0.00030 0.00000 -0.00063 -0.00063 -2.98922 D47 0.05575 -0.00009 0.00000 -0.00139 -0.00139 0.05436 D48 0.02808 -0.00009 0.00000 0.00182 0.00182 0.02990 D49 -3.02001 -0.00029 0.00000 0.00251 0.00251 -3.01750 D50 3.07362 0.00001 0.00000 0.00266 0.00266 3.07629 D51 0.02553 -0.00018 0.00000 0.00335 0.00335 0.02888 Item Value Threshold Converged? Maximum Force 0.000616 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.012240 0.001800 NO RMS Displacement 0.003479 0.001200 NO Predicted change in Energy=-1.402941D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.174328 0.375516 -0.746500 2 8 0 -0.675039 -0.913932 -1.049601 3 8 0 -1.963106 1.403606 -1.293437 4 6 0 1.144100 0.904915 0.555758 5 6 0 1.698266 -0.414726 0.148395 6 6 0 -0.108012 0.876003 1.344548 7 1 0 -0.553560 1.846708 1.578674 8 6 0 0.972527 -1.610527 0.621151 9 1 0 1.299997 -2.566958 0.211392 10 6 0 -0.538490 -0.257791 1.954784 11 1 0 -1.356271 -0.247815 2.673788 12 6 0 0.007861 -1.543785 1.567360 13 1 0 -0.443106 -2.437742 1.992174 14 6 0 1.738558 2.073197 0.265617 15 1 0 2.666259 2.152333 -0.282616 16 1 0 1.343569 3.033650 0.562779 17 6 0 2.806599 -0.542416 -0.598362 18 1 0 3.209772 -1.498114 -0.901160 19 1 0 3.385999 0.293414 -0.961904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.415569 0.000000 3 O 1.406513 2.662622 0.000000 4 C 2.711319 3.032268 3.650060 0.000000 5 C 3.110806 2.704991 4.334841 1.488119 0.000000 6 C 2.400000 3.042587 3.267829 1.480138 2.521785 7 H 2.820673 3.813623 3.229888 2.194397 3.497214 8 C 3.228594 2.447678 4.622616 2.522135 1.476528 9 H 3.962069 2.867641 5.355159 3.492391 2.189678 10 C 2.846454 3.078229 3.916722 2.477956 2.879366 11 H 3.481380 3.843359 4.339851 3.473714 3.966820 12 C 3.230361 2.776968 4.555873 2.882796 2.479053 13 H 3.993675 3.410012 5.278408 3.969366 3.475282 14 C 3.520143 4.059334 4.072016 1.342552 2.491009 15 H 4.257038 4.599404 4.797225 2.139133 2.777152 16 H 3.888405 4.717833 4.127551 2.138071 3.491249 17 C 4.088071 3.530361 5.198097 2.488104 1.342517 18 H 4.770193 3.931292 5.944117 3.487716 2.135403 19 H 4.566150 4.237618 5.473150 2.775490 2.140717 6 7 8 9 10 6 C 0.000000 7 H 1.093434 0.000000 8 C 2.806011 3.898496 0.000000 9 H 3.888510 4.978512 1.090825 0.000000 10 C 1.357641 2.137897 2.427271 3.428076 0.000000 11 H 2.141960 2.496126 3.390222 4.300881 1.088959 12 C 2.432785 3.436680 1.352903 2.134279 1.449958 13 H 3.393023 4.305774 2.137289 2.495253 2.182357 14 C 2.450957 2.651268 3.779290 4.661150 3.670387 15 H 3.460239 3.731627 4.224291 4.937856 4.591848 16 H 2.715454 2.457636 4.659341 5.611790 4.038986 17 C 3.779122 4.662410 2.447834 2.650344 4.217723 18 H 4.656965 5.612493 2.708382 2.455085 4.872811 19 H 4.226966 4.938359 3.457731 3.729579 4.920621 11 12 13 14 15 11 H 0.000000 12 C 2.182791 0.000000 13 H 2.468653 1.087656 0.000000 14 C 4.556792 4.215733 5.299927 0.000000 15 H 5.539113 4.914344 5.992629 1.080486 0.000000 16 H 4.744840 4.873008 5.930557 1.080181 1.800255 17 C 5.303135 3.677775 4.567682 2.954421 2.716811 18 H 5.932306 4.043255 4.753714 4.034861 3.742161 19 H 6.000026 4.602640 5.554082 2.718179 2.105953 16 17 18 19 16 H 0.000000 17 C 4.034470 0.000000 18 H 5.114950 1.080553 0.000000 19 H 3.742335 1.080037 1.801199 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 16 0 -1.559150 0.056735 -0.465201 2 8 0 -0.804670 -0.715459 -1.380794 3 8 0 -2.731809 0.829329 -0.386149 4 6 0 0.763152 0.881484 0.665265 5 6 0 1.548685 0.145477 -0.362222 6 6 0 -0.163826 0.071835 1.487450 7 1 0 -0.794102 0.624182 2.189776 8 6 0 1.361572 -1.318241 -0.413747 9 1 0 1.831975 -1.835558 -1.251006 10 6 0 -0.061251 -1.280366 1.552413 11 1 0 -0.620147 -1.864158 2.282244 12 6 0 0.712622 -1.998903 0.558832 13 1 0 0.675994 -3.085850 0.572936 14 6 0 0.887220 2.200969 0.879769 15 1 0 1.566856 2.835168 0.329010 16 1 0 0.323330 2.739573 1.627249 17 6 0 2.401099 0.752518 -1.203200 18 1 0 2.969578 0.223220 -1.954379 19 1 0 2.589104 1.816065 -1.204442 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3587504 0.9569695 0.8533953 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 343.6851230430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000962 0.000533 -0.000791 Ang= -0.16 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) = 0.257553602501E-02 A.U. after 13 cycles NFock= 12 Conv=0.36D-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 16 -0.006854080 -0.003152282 -0.013473595 2 8 -0.005039092 0.002101970 -0.005173314 3 8 -0.000006807 -0.000021530 -0.000020559 4 6 -0.000042640 0.000034974 -0.000013834 5 6 -0.000040765 -0.000006960 0.000030551 6 6 0.006991942 0.003334705 0.013481933 7 1 0.000004652 -0.000002807 -0.000022210 8 6 0.005027278 -0.002205771 0.005153235 9 1 0.000003224 0.000000864 -0.000000348 10 6 -0.000017218 -0.000091636 0.000068034 11 1 -0.000004764 -0.000002523 0.000009253 12 6 0.000025991 0.000014216 -0.000018119 13 1 -0.000005389 -0.000003863 -0.000012279 14 6 -0.000023450 -0.000000172 0.000018064 15 1 -0.000000820 0.000000508 0.000000968 16 1 -0.000012036 -0.000010184 -0.000015473 17 6 -0.000003153 0.000009955 -0.000010533 18 1 -0.000000483 -0.000000637 0.000001236 19 1 -0.000002391 0.000001176 -0.000003009 ------------------------------------------------------------------- Cartesian Forces: Max 0.013481933 RMS 0.003226849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014429377 RMS 0.001648781 Search for a saddle point. Step number 60 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 53 54 56 57 58 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00482 -0.00006 0.00311 0.00986 0.01179 Eigenvalues --- 0.01618 0.01769 0.01926 0.01946 0.02233 Eigenvalues --- 0.02472 0.02528 0.03394 0.03624 0.04398 Eigenvalues --- 0.04598 0.04975 0.05018 0.06376 0.07358 Eigenvalues --- 0.08475 0.08622 0.09461 0.10083 0.10361 Eigenvalues --- 0.10622 0.10868 0.11630 0.13745 0.14625 Eigenvalues --- 0.16000 0.24616 0.25374 0.26565 0.26840 Eigenvalues --- 0.26925 0.27744 0.27904 0.28063 0.31766 Eigenvalues --- 0.33687 0.37284 0.40510 0.47990 0.52020 Eigenvalues --- 0.54054 0.67689 0.77366 0.794491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D8 D7 D6 D10 1 0.61819 -0.41559 -0.41109 -0.40236 0.13034 D11 D9 D2 D3 D4 1 0.13028 0.12643 -0.12603 0.11584 0.10711 RFO step: Lambda0=2.882584067D-10 Lambda=-7.10490012D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.802 Iteration 1 RMS(Cart)= 0.18770954 RMS(Int)= 0.12982485 Iteration 2 RMS(Cart)= 0.15943796 RMS(Int)= 0.05352017 Iteration 3 RMS(Cart)= 0.10157738 RMS(Int)= 0.01203109 Iteration 4 RMS(Cart)= 0.00510598 RMS(Int)= 0.01164894 Iteration 5 RMS(Cart)= 0.00001983 RMS(Int)= 0.01164894 Iteration 6 RMS(Cart)= 0.00000007 RMS(Int)= 0.01164894 Iteration 1 RMS(Cart)= 0.00006008 RMS(Int)= 0.00000794 Iteration 2 RMS(Cart)= 0.00000300 RMS(Int)= 0.00000823 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67504 -0.00053 0.00000 0.01694 0.01620 2.69124 R2 2.65792 0.00000 0.00000 -0.00230 -0.00230 2.65562 R3 4.53534 0.01443 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.00822 0.00000 0.00000 0.00000 4.62544 R5 2.81214 0.00035 0.00000 -0.00719 -0.01105 2.80109 R6 2.79706 0.00006 0.00000 -0.02834 -0.03208 2.76498 R7 2.53706 -0.00003 0.00000 0.00250 0.00250 2.53955 R8 2.79023 0.00015 0.00000 0.00420 0.00574 2.79597 R9 2.53699 0.00000 0.00000 0.00093 0.00093 2.53792 R10 2.06629 -0.00001 0.00000 -0.00520 -0.00520 2.06109 R11 2.56557 0.00017 0.00000 0.03613 0.03795 2.60352 R12 2.06136 0.00000 0.00000 -0.00638 -0.00638 2.05498 R13 2.55662 0.00019 0.00000 0.00238 0.00503 2.56164 R14 2.05783 0.00001 0.00000 0.00235 0.00235 2.06018 R15 2.74002 0.00029 0.00000 -0.00115 0.00274 2.74276 R16 2.05537 0.00000 0.00000 0.00159 0.00159 2.05696 R17 2.04182 0.00000 0.00000 -0.00082 -0.00082 2.04101 R18 2.04125 -0.00001 0.00000 -0.00182 -0.00182 2.03943 R19 2.04195 0.00000 0.00000 -0.00068 -0.00068 2.04127 R20 2.04097 0.00000 0.00000 0.00111 0.00111 2.04208 A1 2.46605 0.00068 0.00000 -0.02045 -0.01523 2.45082 A2 1.79241 -0.00144 0.00000 0.00159 -0.01329 1.77912 A3 2.02143 0.00075 0.00000 0.01578 0.02369 2.04512 A4 1.92890 0.00041 0.00000 0.01431 0.00043 1.92933 A5 2.03039 0.00014 0.00000 -0.00553 -0.05905 1.97134 A6 2.15032 -0.00003 0.00000 0.01056 0.03620 2.18652 A7 2.10219 -0.00011 0.00000 -0.00370 0.02240 2.12459 A8 2.03476 0.00013 0.00000 0.03707 -0.01906 2.01570 A9 2.14605 -0.00008 0.00000 -0.02169 0.00571 2.15176 A10 2.10232 -0.00005 0.00000 -0.01592 0.01142 2.11374 A11 1.48631 -0.00015 0.00000 -0.12561 -0.13230 1.35401 A12 1.76262 0.00012 0.00000 0.03456 0.03774 1.80036 A13 1.64746 -0.00013 0.00000 0.01568 0.01807 1.66554 A14 2.02803 0.00010 0.00000 -0.02056 -0.00403 2.02400 A15 2.12243 -0.00018 0.00000 0.03617 0.01243 2.13486 A16 2.11290 0.00012 0.00000 0.00031 0.00416 2.11706 A17 1.45233 0.00042 0.00000 0.05964 0.05079 1.50312 A18 1.76725 -0.00086 0.00000 -0.08105 -0.07828 1.68898 A19 1.55420 0.00064 0.00000 0.02623 0.02901 1.58321 A20 2.02892 0.00019 0.00000 0.00139 0.01789 2.04681 A21 2.13465 -0.00033 0.00000 -0.04456 -0.06657 2.06808 A22 2.11768 0.00012 0.00000 0.04212 0.04792 2.16560 A23 2.12615 -0.00001 0.00000 -0.00332 0.00221 2.12836 A24 2.09567 0.00005 0.00000 -0.00418 -0.01543 2.08024 A25 2.05728 -0.00004 0.00000 0.00500 0.01068 2.06796 A26 2.09359 0.00023 0.00000 0.00599 -0.00628 2.08732 A27 2.12735 -0.00014 0.00000 -0.01439 -0.00844 2.11890 A28 2.05825 -0.00007 0.00000 0.00875 0.01506 2.07330 A29 2.15743 0.00001 0.00000 0.00309 0.00298 2.16041 A30 2.15601 -0.00001 0.00000 -0.00368 -0.00379 2.15221 A31 1.96972 0.00000 0.00000 0.00079 0.00068 1.97040 A32 2.15080 0.00000 0.00000 0.00258 0.00255 2.15335 A33 2.16097 0.00000 0.00000 -0.00296 -0.00299 2.15798 A34 1.97141 0.00000 0.00000 0.00043 0.00040 1.97181 D1 2.97371 0.00001 0.00000 0.18969 0.17913 -3.13034 D2 -0.06919 0.00012 0.00000 0.23405 0.23275 0.16356 D3 1.17347 -0.00011 0.00000 -0.15671 -0.18054 0.99293 D4 -3.08901 -0.00004 0.00000 -0.19962 -0.20914 2.98504 D5 -0.94534 0.00007 0.00000 -0.18741 -0.18991 -1.13525 D6 -1.89962 -0.00006 0.00000 -0.12370 -0.14016 -2.03978 D7 0.12108 0.00001 0.00000 -0.16660 -0.16876 -0.04768 D8 2.26475 0.00012 0.00000 -0.15439 -0.14953 2.11522 D9 -1.06034 0.00031 0.00000 -0.16351 -0.14033 -1.20067 D10 -3.07611 0.00002 0.00000 -0.17769 -0.16713 3.03994 D11 1.08121 -0.00016 0.00000 -0.21831 -0.21347 0.86774 D12 -0.04297 0.00017 0.00000 0.65301 0.64763 0.60466 D13 3.11020 0.00032 0.00000 0.70740 0.70334 -2.46965 D14 3.07314 0.00005 0.00000 0.71273 0.71401 -2.49603 D15 -0.05688 0.00021 0.00000 0.76712 0.76972 0.71284 D16 -1.32125 0.00001 0.00000 -0.41159 -0.39997 -1.72122 D17 -3.06447 -0.00005 0.00000 -0.38923 -0.38004 2.83868 D18 0.28769 -0.00022 0.00000 -0.47231 -0.46283 -0.17514 D19 1.84507 0.00012 0.00000 -0.46977 -0.46396 1.38111 D20 0.10186 0.00007 0.00000 -0.44742 -0.44403 -0.34217 D21 -2.82917 -0.00011 0.00000 -0.53050 -0.52682 2.92719 D22 -0.00350 0.00006 0.00000 0.00037 -0.00398 -0.00748 D23 -3.13619 0.00004 0.00000 -0.02912 -0.03347 3.11353 D24 3.11160 -0.00006 0.00000 0.06244 0.06679 -3.10479 D25 -0.02109 -0.00008 0.00000 0.03296 0.03731 0.01622 D26 1.26977 0.00103 0.00000 -0.37567 -0.37569 0.89408 D27 3.00175 0.00026 0.00000 -0.43752 -0.43870 2.56305 D28 -0.20584 -0.00007 0.00000 -0.45364 -0.44823 -0.65407 D29 -1.88308 0.00087 0.00000 -0.42867 -0.43012 -2.31320 D30 -0.15111 0.00011 0.00000 -0.49051 -0.49312 -0.64423 D31 2.92449 -0.00023 0.00000 -0.50663 -0.50266 2.42183 D32 -3.13558 -0.00008 0.00000 0.00238 0.00096 -3.13462 D33 0.00223 -0.00008 0.00000 0.01779 0.01637 0.01860 D34 0.01802 0.00008 0.00000 0.05847 0.05989 0.07791 D35 -3.12736 0.00008 0.00000 0.07388 0.07530 -3.05206 D36 -1.81293 -0.00019 0.00000 -0.07117 -0.07585 -1.88878 D37 1.22960 -0.00009 0.00000 -0.10122 -0.10212 1.12748 D38 2.95159 0.00008 0.00000 0.06520 0.06884 3.02043 D39 -0.28906 0.00018 0.00000 0.03515 0.04257 -0.24650 D40 0.03071 -0.00010 0.00000 -0.01970 -0.01739 0.01332 D41 3.07324 0.00000 0.00000 -0.04975 -0.04367 3.02958 D42 -1.19819 -0.00092 0.00000 -0.07881 -0.07449 -1.27268 D43 1.84538 -0.00069 0.00000 -0.07404 -0.06945 1.77592 D44 0.22168 0.00003 0.00000 0.01395 0.00616 0.22784 D45 -3.01793 0.00026 0.00000 0.01872 0.01119 -3.00674 D46 -2.98922 -0.00031 0.00000 -0.00472 -0.00560 -2.99481 D47 0.05436 -0.00008 0.00000 0.00006 -0.00057 0.05379 D48 0.02990 -0.00009 0.00000 0.19860 0.19557 0.22547 D49 -3.01750 -0.00030 0.00000 0.19530 0.19194 -2.82556 D50 3.07629 0.00001 0.00000 0.16928 0.16980 -3.03710 D51 0.02888 -0.00021 0.00000 0.16598 0.16617 0.19505 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 1.648789 0.001800 NO RMS Displacement 0.438713 0.001200 NO Predicted change in Energy=-1.519225D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.205067 0.656400 -0.544637 2 8 0 -0.643119 -0.498115 -1.160668 3 8 0 -2.105067 1.700425 -0.818254 4 6 0 1.119907 0.859824 0.426597 5 6 0 1.766832 -0.456243 0.210753 6 6 0 0.092101 0.826459 1.467435 7 1 0 -0.206876 1.793145 1.874511 8 6 0 0.886153 -1.633529 0.376633 9 1 0 1.084360 -2.496927 -0.254079 10 6 0 -0.362819 -0.352705 2.015838 11 1 0 -1.045431 -0.368068 2.865746 12 6 0 -0.051253 -1.607066 1.355470 13 1 0 -0.639452 -2.489290 1.601497 14 6 0 1.383849 1.978060 -0.270453 15 1 0 2.111227 2.031547 -1.067056 16 1 0 0.874983 2.914918 -0.102920 17 6 0 3.078260 -0.600599 -0.040244 18 1 0 3.550088 -1.558411 -0.203928 19 1 0 3.772915 0.225711 -0.089402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.424144 0.000000 3 O 1.405295 2.662352 0.000000 4 C 2.527882 2.733436 3.557629 0.000000 5 C 3.262020 2.773160 4.549910 1.482274 0.000000 6 C 2.400000 3.033474 3.288729 1.463162 2.455463 7 H 2.853219 3.827858 3.295863 2.174373 3.423940 8 C 3.235076 2.447679 4.635774 2.504785 1.479566 9 H 3.907604 2.793087 5.301746 3.425254 2.201415 10 C 2.878143 3.192163 3.909329 2.488853 2.793647 11 H 3.564510 4.048552 4.355841 3.485090 3.868538 12 C 3.172534 2.812655 4.459006 2.884437 2.437254 13 H 3.849828 3.405047 5.055387 3.961351 3.443495 14 C 2.919667 3.321525 3.542556 1.343873 2.510790 15 H 3.627914 3.740905 4.236587 2.141646 2.817890 16 H 3.102036 3.882301 3.296573 2.136302 3.501216 17 C 4.492366 3.887739 5.724237 2.487152 1.343012 18 H 5.256707 4.429736 6.555775 3.485857 2.136992 19 H 5.017274 4.601400 6.103824 2.776113 2.139982 6 7 8 9 10 6 C 0.000000 7 H 1.090680 0.000000 8 C 2.805692 3.896210 0.000000 9 H 3.872090 4.960132 1.087447 0.000000 10 C 1.377725 2.156146 2.426403 3.441589 0.000000 11 H 2.162440 2.521222 3.395304 4.336053 1.090201 12 C 2.440314 3.443118 1.355564 2.161509 1.451406 13 H 3.398136 4.312877 2.135437 2.532736 2.193900 14 C 2.452561 2.676840 3.702701 4.485028 3.702761 15 H 3.457275 3.752766 4.125267 4.714071 4.616253 16 H 2.727743 2.517742 4.573671 5.418003 4.086398 17 C 3.636858 4.493152 2.458875 2.759968 4.016211 18 H 4.520921 5.446799 2.727497 2.638776 4.657459 19 H 4.041414 4.706648 3.465163 3.829909 4.676632 11 12 13 14 15 11 H 0.000000 12 C 2.191903 0.000000 13 H 2.502544 1.088497 0.000000 14 C 4.608846 4.190021 5.249301 0.000000 15 H 5.584762 4.876932 5.926667 1.080053 0.000000 16 H 4.824828 4.840781 5.865494 1.079220 1.799501 17 C 5.050116 3.571393 4.481501 3.094109 2.986250 18 H 5.653194 3.924761 4.656001 4.147728 3.962715 19 H 5.683478 4.480066 5.449711 2.968356 2.641601 16 17 18 19 16 H 0.000000 17 C 4.149364 0.000000 18 H 5.213163 1.080193 0.000000 19 H 3.953483 1.080625 1.801627 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 16 0 -1.576300 -0.049366 -0.395299 2 8 0 -0.710496 -0.356830 -1.483433 3 8 0 -2.890798 0.379880 -0.144903 4 6 0 0.551222 0.887414 0.597815 5 6 0 1.658297 0.333409 -0.217414 6 6 0 -0.068592 -0.109669 1.471028 7 1 0 -0.672208 0.282420 2.290476 8 6 0 1.482992 -1.066981 -0.661588 9 1 0 1.900163 -1.339080 -1.628268 10 6 0 0.211913 -1.454638 1.368563 11 1 0 -0.165445 -2.179233 2.090437 12 6 0 0.898560 -1.946596 0.188277 13 1 0 0.857366 -3.010771 -0.036798 14 6 0 0.100006 2.151813 0.537043 15 1 0 0.510795 2.905185 -0.118853 16 1 0 -0.726223 2.515368 1.128557 17 6 0 2.788856 1.008648 -0.481176 18 1 0 3.593873 0.608776 -1.080231 19 1 0 2.993320 2.002394 -0.109136 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5650155 0.9431147 0.8173322 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 345.3998546351 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996007 -0.056617 0.018731 -0.066435 Ang= -10.24 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) = 0.908736910253E-02 A.U. after 16 cycles NFock= 15 Conv=0.69D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.010040389 -0.008698426 -0.017270992 2 8 -0.008945810 0.005191796 -0.002767129 3 8 -0.001226172 0.002241399 -0.000937307 4 6 0.009836154 0.003419741 -0.002443992 5 6 0.013014501 -0.002710461 -0.008021216 6 6 -0.010268615 -0.014627522 0.031295940 7 1 -0.000927825 -0.000213864 0.002440764 8 6 0.001708500 0.000448288 0.008025442 9 1 -0.000334387 -0.000126399 0.001143323 10 6 0.004018496 0.018415858 -0.009579308 11 1 0.001765101 0.000492985 -0.001271558 12 6 0.002661930 -0.004067152 -0.002795414 13 1 -0.000045737 0.001255646 0.001201647 14 6 0.002728931 -0.003550913 0.000007653 15 1 0.000865990 -0.000720645 0.000648806 16 1 0.001003283 0.001523606 0.000799839 17 6 -0.004712257 0.001578848 -0.000293861 18 1 -0.000197092 -0.000147329 0.000439215 19 1 -0.000904601 0.000294543 -0.000621853 ------------------------------------------------------------------- Cartesian Forces: Max 0.031295940 RMS 0.007090265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020318817 RMS 0.003952620 Search for a saddle point. Step number 61 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00460 0.00271 0.00321 0.00986 0.01181 Eigenvalues --- 0.01619 0.01770 0.01928 0.01952 0.02231 Eigenvalues --- 0.02527 0.02542 0.03330 0.03573 0.04392 Eigenvalues --- 0.04598 0.04872 0.04974 0.06477 0.07410 Eigenvalues --- 0.08469 0.08618 0.09189 0.10064 0.10359 Eigenvalues --- 0.10598 0.10849 0.11339 0.12962 0.14546 Eigenvalues --- 0.16018 0.24504 0.25342 0.26539 0.26840 Eigenvalues --- 0.26925 0.27742 0.27903 0.28066 0.31341 Eigenvalues --- 0.33460 0.37014 0.40633 0.47960 0.51941 Eigenvalues --- 0.54381 0.67860 0.77225 0.794451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D8 D7 D6 D10 1 0.60974 -0.42781 -0.42041 -0.41254 0.12304 D11 D9 D2 D3 D4 1 0.12022 0.11827 -0.11425 0.10763 0.09977 RFO step: Lambda0=1.959350819D-05 Lambda=-7.89793927D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12158979 RMS(Int)= 0.00354024 Iteration 2 RMS(Cart)= 0.00590621 RMS(Int)= 0.00107318 Iteration 3 RMS(Cart)= 0.00000820 RMS(Int)= 0.00107316 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00107316 Iteration 1 RMS(Cart)= 0.00009846 RMS(Int)= 0.00003921 Iteration 2 RMS(Cart)= 0.00002118 RMS(Int)= 0.00004241 Iteration 3 RMS(Cart)= 0.00000460 RMS(Int)= 0.00004387 Iteration 4 RMS(Cart)= 0.00000100 RMS(Int)= 0.00004422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69124 -0.00403 0.00000 -0.01110 -0.01111 2.68014 R2 2.65562 0.00263 0.00000 0.00633 0.00633 2.66195 R3 4.53534 0.02007 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.00909 0.00000 0.00000 0.00000 4.62544 R5 2.80109 0.00037 0.00000 0.00981 0.00940 2.81050 R6 2.76498 0.01615 0.00000 0.04397 0.04346 2.80843 R7 2.53955 -0.00214 0.00000 -0.00545 -0.00545 2.53410 R8 2.79597 0.00231 0.00000 -0.00049 0.00007 2.79604 R9 2.53792 -0.00577 0.00000 -0.00780 -0.00780 2.53013 R10 2.06109 0.00098 0.00000 0.00422 0.00422 2.06531 R11 2.60352 -0.02032 0.00000 -0.04079 -0.04079 2.56274 R12 2.05498 -0.00062 0.00000 0.00221 0.00221 2.05718 R13 2.56164 -0.00208 0.00000 -0.00954 -0.00928 2.55236 R14 2.06018 -0.00210 0.00000 -0.00306 -0.00306 2.05712 R15 2.74276 0.00262 0.00000 0.00874 0.00895 2.75171 R16 2.05696 -0.00072 0.00000 -0.00227 -0.00227 2.05469 R17 2.04101 0.00007 0.00000 0.00190 0.00190 2.04291 R18 2.03943 0.00097 0.00000 0.00212 0.00212 2.04155 R19 2.04127 -0.00002 0.00000 0.00054 0.00054 2.04181 R20 2.04208 -0.00033 0.00000 -0.00033 -0.00033 2.04176 A1 2.45082 0.00024 0.00000 -0.01087 -0.01012 2.44070 A2 1.77912 -0.00101 0.00000 0.01791 0.01592 1.79504 A3 2.04512 0.00088 0.00000 -0.00905 -0.00801 2.03711 A4 1.92933 0.00058 0.00000 -0.00444 -0.00486 1.92448 A5 1.97134 0.00101 0.00000 0.04507 0.04041 2.01175 A6 2.18652 -0.00687 0.00000 -0.04050 -0.03824 2.14828 A7 2.12459 0.00585 0.00000 -0.00433 -0.00197 2.12262 A8 2.01570 -0.00357 0.00000 0.00006 -0.00457 2.01112 A9 2.15176 0.00000 0.00000 -0.00524 -0.00293 2.14882 A10 2.11374 0.00349 0.00000 0.00540 0.00774 2.12148 A11 1.35401 0.00401 0.00000 0.06959 0.06817 1.42218 A12 1.80036 0.00151 0.00000 0.00755 0.00817 1.80853 A13 1.66554 -0.00364 0.00000 -0.02565 -0.02511 1.64042 A14 2.02400 0.00156 0.00000 0.00145 0.00210 2.02611 A15 2.13486 -0.00153 0.00000 -0.00996 -0.01209 2.12276 A16 2.11706 -0.00024 0.00000 0.00209 0.00215 2.11921 A17 1.50312 0.00687 0.00000 0.02747 0.02716 1.53027 A18 1.68898 -0.00082 0.00000 0.00992 0.00964 1.69862 A19 1.58321 -0.00435 0.00000 -0.02207 -0.02211 1.56110 A20 2.04681 -0.00067 0.00000 -0.00748 -0.00646 2.04035 A21 2.06808 0.00102 0.00000 0.03320 0.03165 2.09973 A22 2.16560 -0.00044 0.00000 -0.02652 -0.02602 2.13958 A23 2.12836 -0.00213 0.00000 -0.00123 -0.00079 2.12758 A24 2.08024 0.00345 0.00000 0.01392 0.01278 2.09302 A25 2.06796 -0.00119 0.00000 -0.01026 -0.00974 2.05821 A26 2.08732 0.00069 0.00000 0.00388 0.00268 2.08999 A27 2.11890 0.00116 0.00000 0.01331 0.01382 2.13273 A28 2.07330 -0.00189 0.00000 -0.01863 -0.01804 2.05527 A29 2.16041 -0.00173 0.00000 -0.00882 -0.00894 2.15148 A30 2.15221 0.00151 0.00000 0.00856 0.00844 2.16065 A31 1.97040 0.00025 0.00000 0.00074 0.00062 1.97102 A32 2.15335 0.00010 0.00000 -0.00148 -0.00149 2.15185 A33 2.15798 -0.00081 0.00000 -0.00257 -0.00258 2.15540 A34 1.97181 0.00071 0.00000 0.00413 0.00412 1.97593 D1 -3.13034 -0.00147 0.00000 -0.08240 -0.08346 3.06938 D2 0.16356 -0.00258 0.00000 -0.06394 -0.06438 0.09918 D3 0.99293 -0.00034 0.00000 0.04122 0.03877 1.03171 D4 2.98504 0.00169 0.00000 0.05264 0.05227 3.03730 D5 -1.13525 0.00059 0.00000 0.04805 0.04808 -1.08717 D6 -2.03978 -0.00112 0.00000 0.05530 0.05335 -1.98643 D7 -0.04768 0.00092 0.00000 0.06672 0.06684 0.01916 D8 2.11522 -0.00018 0.00000 0.06213 0.06265 2.17787 D9 -1.20067 -0.00164 0.00000 0.02712 0.02907 -1.17160 D10 3.03994 -0.00166 0.00000 0.03210 0.03254 3.07248 D11 0.86774 -0.00047 0.00000 0.06134 0.06135 0.92909 D12 0.60466 -0.00365 0.00000 -0.18097 -0.18080 0.42387 D13 -2.46965 -0.00247 0.00000 -0.18504 -0.18514 -2.65479 D14 -2.49603 -0.00339 0.00000 -0.18784 -0.18692 -2.68296 D15 0.71284 -0.00222 0.00000 -0.19192 -0.19127 0.52157 D16 -1.72122 0.00367 0.00000 0.12433 0.12610 -1.59512 D17 2.83868 0.00036 0.00000 0.08414 0.08556 2.92424 D18 -0.17514 0.00219 0.00000 0.14015 0.14123 -0.03391 D19 1.38111 0.00309 0.00000 0.12991 0.13114 1.51226 D20 -0.34217 -0.00021 0.00000 0.08972 0.09061 -0.25157 D21 2.92719 0.00161 0.00000 0.14573 0.14628 3.07347 D22 -0.00748 -0.00094 0.00000 -0.01475 -0.01527 -0.02275 D23 3.11353 0.00118 0.00000 0.01615 0.01562 3.12915 D24 -3.10479 -0.00052 0.00000 -0.02316 -0.02263 -3.12742 D25 0.01622 0.00159 0.00000 0.00773 0.00826 0.02448 D26 0.89408 0.00018 0.00000 0.09093 0.09119 0.98527 D27 2.56305 0.00279 0.00000 0.11627 0.11582 2.67887 D28 -0.65407 0.00148 0.00000 0.10381 0.10349 -0.55058 D29 -2.31320 -0.00110 0.00000 0.09447 0.09502 -2.21818 D30 -0.64423 0.00150 0.00000 0.11981 0.11965 -0.52458 D31 2.42183 0.00020 0.00000 0.10734 0.10732 2.52915 D32 -3.13462 -0.00111 0.00000 -0.01518 -0.01515 3.13342 D33 0.01860 -0.00143 0.00000 -0.02482 -0.02479 -0.00619 D34 0.07791 0.00041 0.00000 -0.01924 -0.01927 0.05864 D35 -3.05206 0.00008 0.00000 -0.02888 -0.02891 -3.08097 D36 -1.88878 0.00065 0.00000 0.01607 0.01539 -1.87339 D37 1.12748 0.00178 0.00000 0.03823 0.03825 1.16573 D38 3.02043 -0.00186 0.00000 -0.05053 -0.04969 2.97075 D39 -0.24650 -0.00073 0.00000 -0.02837 -0.02682 -0.27332 D40 0.01332 -0.00005 0.00000 0.00853 0.00902 0.02234 D41 3.02958 0.00107 0.00000 0.03069 0.03188 3.06146 D42 -1.27268 -0.00269 0.00000 0.01270 0.01257 -1.26010 D43 1.77592 -0.00313 0.00000 -0.00652 -0.00631 1.76961 D44 0.22784 0.00275 0.00000 0.03112 0.03023 0.25807 D45 -3.00674 0.00230 0.00000 0.01190 0.01135 -2.99539 D46 -2.99481 0.00135 0.00000 0.01888 0.01829 -2.97652 D47 0.05379 0.00090 0.00000 -0.00034 -0.00059 0.05320 D48 0.22547 -0.00120 0.00000 -0.06041 -0.06034 0.16513 D49 -2.82556 -0.00093 0.00000 -0.04336 -0.04393 -2.86950 D50 -3.03710 -0.00020 0.00000 -0.03844 -0.03781 -3.07491 D51 0.19505 0.00007 0.00000 -0.02139 -0.02140 0.17365 Item Value Threshold Converged? Maximum Force 0.020368 0.000450 NO RMS Force 0.003314 0.000300 NO Maximum Displacement 0.433324 0.001800 NO RMS Displacement 0.121510 0.001200 NO Predicted change in Energy=-5.370346D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.257746 0.554688 -0.576249 2 8 0 -0.711454 -0.633605 -1.124886 3 8 0 -2.131658 1.601259 -0.930157 4 6 0 1.133900 0.872398 0.468492 5 6 0 1.764297 -0.444978 0.187361 6 6 0 0.010347 0.843333 1.440834 7 1 0 -0.323737 1.813041 1.818342 8 6 0 0.900733 -1.621821 0.429274 9 1 0 1.117774 -2.519019 -0.147797 10 6 0 -0.423364 -0.317435 1.991863 11 1 0 -1.134699 -0.332639 2.815747 12 6 0 -0.036910 -1.590938 1.400938 13 1 0 -0.595699 -2.476044 1.695142 14 6 0 1.512470 2.008720 -0.134584 15 1 0 2.316976 2.058226 -0.855008 16 1 0 1.055375 2.969528 0.052634 17 6 0 3.042961 -0.579227 -0.186278 18 1 0 3.505783 -1.535308 -0.384121 19 1 0 3.716242 0.255357 -0.318707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.418266 0.000000 3 O 1.408646 2.655093 0.000000 4 C 2.629143 2.865699 3.626476 0.000000 5 C 3.273405 2.808366 4.540308 1.487250 0.000000 6 C 2.399999 3.047173 3.283936 1.486158 2.511429 7 H 2.861798 3.846946 3.296617 2.198092 3.481182 8 C 3.226035 2.447679 4.629438 2.505401 1.479603 9 H 3.908240 2.802778 5.305430 3.446995 2.198174 10 C 2.837603 3.145963 3.890740 2.482223 2.838724 11 H 3.508294 3.974708 4.331938 3.479692 3.914742 12 C 3.162819 2.784113 4.473488 2.882408 2.455675 13 H 3.844849 3.370540 5.086823 3.963362 3.459510 14 C 3.159648 3.592830 3.752151 1.340987 2.487509 15 H 3.888055 4.060810 4.472674 2.134833 2.767312 16 H 3.402568 4.182201 3.604889 2.139406 3.489924 17 C 4.464742 3.870346 5.664324 2.486052 1.338885 18 H 5.205402 4.375717 6.474331 3.485660 2.132648 19 H 4.989637 4.587447 6.031854 2.769280 2.134634 6 7 8 9 10 6 C 0.000000 7 H 1.092913 0.000000 8 C 2.809452 3.902193 0.000000 9 H 3.880148 4.970955 1.088614 0.000000 10 C 1.356141 2.139851 2.428238 3.435145 0.000000 11 H 2.141127 2.501283 3.391198 4.316999 1.088583 12 C 2.435056 3.441449 1.350651 2.143177 1.456142 13 H 3.383818 4.299464 2.138089 2.516795 2.185712 14 C 2.469098 2.687726 3.724646 4.544929 3.698679 15 H 3.473816 3.765672 4.147032 4.784287 4.610629 16 H 2.745885 2.521336 4.609366 5.492559 4.092847 17 C 3.723966 4.590872 2.460701 2.733243 4.102224 18 H 4.605048 5.543240 2.730455 2.593477 4.750443 19 H 4.144316 4.828539 3.465597 3.805050 4.775265 11 12 13 14 15 11 H 0.000000 12 C 2.188640 0.000000 13 H 2.477996 1.087296 0.000000 14 C 4.603685 4.209032 5.282555 0.000000 15 H 5.577162 4.893513 5.962092 1.081060 0.000000 16 H 4.830685 4.879432 5.922679 1.080341 1.801644 17 C 5.150321 3.609490 4.514145 3.007083 2.816099 18 H 5.763648 3.967393 4.693663 4.073782 3.814248 19 H 5.805356 4.522403 5.487164 2.822196 2.344334 16 17 18 19 16 H 0.000000 17 C 4.074462 0.000000 18 H 5.146727 1.080480 0.000000 19 H 3.819009 1.080451 1.804176 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 16 0 -1.590755 -0.005173 -0.421576 2 8 0 -0.760735 -0.496505 -1.461354 3 8 0 -2.855887 0.588093 -0.243364 4 6 0 0.656565 0.892787 0.605857 5 6 0 1.670122 0.228255 -0.256125 6 6 0 -0.127288 -0.017785 1.480556 7 1 0 -0.719806 0.460802 2.264351 8 6 0 1.404516 -1.195459 -0.558975 9 1 0 1.820666 -1.588002 -1.485155 10 6 0 0.053307 -1.361539 1.451744 11 1 0 -0.398870 -2.018762 2.192424 12 6 0 0.763888 -1.975208 0.338715 13 1 0 0.669823 -3.050644 0.209099 14 6 0 0.424699 2.213289 0.578300 15 1 0 0.969596 2.897980 -0.056504 16 1 0 -0.316004 2.706267 1.191054 17 6 0 2.786461 0.837221 -0.675123 18 1 0 3.528154 0.354822 -1.295300 19 1 0 3.037872 1.858231 -0.426715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5042980 0.9354143 0.8129836 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 344.1302397367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998898 0.030204 -0.001065 0.035904 Ang= 5.38 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) = 0.452628655586E-02 A.U. after 15 cycles NFock= 14 Conv=0.84D-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 16 -0.010112528 -0.002069497 -0.015811075 2 8 -0.005690685 0.002511279 -0.003853479 3 8 0.000690624 -0.000076938 0.000272643 4 6 -0.002484254 0.000671040 0.001627905 5 6 -0.001336537 0.000023945 0.000148540 6 6 0.011809600 0.002627457 0.012132898 7 1 -0.000241486 -0.000284625 -0.000418837 8 6 0.007146632 -0.002589107 0.004649887 9 1 0.000396476 -0.000165092 0.000188411 10 6 -0.000039602 -0.002113749 -0.000053861 11 1 -0.000256806 -0.000180663 -0.000199705 12 6 -0.002276276 0.001208876 0.001240030 13 1 0.000278289 -0.000015534 0.000336675 14 6 0.001574224 0.000492364 0.001068639 15 1 -0.000165467 0.000095392 -0.000087172 16 1 0.000236910 0.000069890 0.000213610 17 6 0.000282088 -0.000087580 -0.001482513 18 1 0.000068456 0.000034944 -0.000073510 19 1 0.000120343 -0.000152403 0.000100914 ------------------------------------------------------------------- Cartesian Forces: Max 0.015811075 RMS 0.003780294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016534993 RMS 0.001920629 Search for a saddle point. Step number 62 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 61 62 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00457 0.00312 0.00416 0.00996 0.01180 Eigenvalues --- 0.01621 0.01773 0.01940 0.01954 0.02236 Eigenvalues --- 0.02525 0.02543 0.03331 0.03598 0.04397 Eigenvalues --- 0.04598 0.04909 0.05014 0.06481 0.07394 Eigenvalues --- 0.08473 0.08623 0.09354 0.10088 0.10318 Eigenvalues --- 0.10618 0.10866 0.11629 0.13288 0.14597 Eigenvalues --- 0.16048 0.24562 0.25361 0.26558 0.26840 Eigenvalues --- 0.26925 0.27751 0.27904 0.28072 0.31741 Eigenvalues --- 0.33698 0.37257 0.40616 0.47965 0.52098 Eigenvalues --- 0.54421 0.67870 0.77278 0.794771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D8 D7 D6 D10 1 0.60647 -0.42847 -0.42256 -0.41516 0.12112 D11 D9 D2 D3 D4 1 0.11830 0.11721 -0.11477 0.10700 0.09961 RFO step: Lambda0=1.484266940D-06 Lambda=-1.76917470D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09736079 RMS(Int)= 0.00232891 Iteration 2 RMS(Cart)= 0.00382937 RMS(Int)= 0.00063976 Iteration 3 RMS(Cart)= 0.00000291 RMS(Int)= 0.00063976 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063976 Iteration 1 RMS(Cart)= 0.00000789 RMS(Int)= 0.00000324 Iteration 2 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000351 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68014 -0.00082 0.00000 -0.00343 -0.00350 2.67664 R2 2.66195 -0.00055 0.00000 -0.00484 -0.00484 2.65712 R3 4.53534 0.01653 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.00852 0.00000 0.00000 0.00000 4.62544 R5 2.81050 0.00053 0.00000 0.00408 0.00403 2.81452 R6 2.80843 -0.00193 0.00000 -0.02290 -0.02288 2.78555 R7 2.53410 0.00048 0.00000 0.00229 0.00229 2.53639 R8 2.79604 -0.00001 0.00000 -0.00199 -0.00203 2.79401 R9 2.53013 0.00088 0.00000 0.00459 0.00459 2.53471 R10 2.06531 -0.00032 0.00000 -0.00031 -0.00031 2.06500 R11 2.56274 0.00141 0.00000 0.00675 0.00693 2.56967 R12 2.05718 0.00012 0.00000 0.00143 0.00143 2.05861 R13 2.55236 0.00162 0.00000 0.00676 0.00668 2.55904 R14 2.05712 0.00002 0.00000 0.00026 0.00026 2.05738 R15 2.75171 -0.00143 0.00000 -0.00976 -0.00965 2.74205 R16 2.05469 -0.00004 0.00000 -0.00018 -0.00018 2.05451 R17 2.04291 -0.00006 0.00000 -0.00162 -0.00162 2.04129 R18 2.04155 0.00000 0.00000 -0.00022 -0.00022 2.04133 R19 2.04181 0.00001 0.00000 0.00011 0.00011 2.04192 R20 2.04176 -0.00006 0.00000 -0.00085 -0.00085 2.04090 A1 2.44070 0.00151 0.00000 0.02506 0.02547 2.46617 A2 1.79504 -0.00213 0.00000 -0.01159 -0.01284 1.78220 A3 2.03711 0.00061 0.00000 -0.01004 -0.00956 2.02755 A4 1.92448 0.00081 0.00000 0.01771 0.01589 1.94036 A5 2.01175 -0.00016 0.00000 0.00793 0.00511 2.01686 A6 2.14828 -0.00011 0.00000 -0.00404 -0.00283 2.14545 A7 2.12262 0.00028 0.00000 -0.00296 -0.00175 2.12087 A8 2.01112 0.00049 0.00000 0.02116 0.01839 2.02951 A9 2.14882 0.00002 0.00000 -0.00540 -0.00402 2.14480 A10 2.12148 -0.00053 0.00000 -0.01562 -0.01424 2.10724 A11 1.42218 0.00073 0.00000 0.02563 0.02516 1.44734 A12 1.80853 0.00014 0.00000 -0.02213 -0.02188 1.78665 A13 1.64042 -0.00076 0.00000 -0.00370 -0.00396 1.63646 A14 2.02611 -0.00031 0.00000 -0.00498 -0.00404 2.02207 A15 2.12276 0.00034 0.00000 0.01446 0.01354 2.13630 A16 2.11921 -0.00003 0.00000 -0.00878 -0.00880 2.11041 A17 1.53027 0.00097 0.00000 -0.01359 -0.01386 1.51642 A18 1.69862 -0.00094 0.00000 0.02562 0.02588 1.72450 A19 1.56110 0.00018 0.00000 -0.02498 -0.02494 1.53616 A20 2.04035 0.00023 0.00000 -0.00581 -0.00480 2.03555 A21 2.09973 -0.00037 0.00000 0.01395 0.01246 2.11219 A22 2.13958 0.00013 0.00000 -0.00681 -0.00645 2.13313 A23 2.12758 0.00008 0.00000 0.00005 0.00030 2.12788 A24 2.09302 0.00030 0.00000 0.00042 -0.00007 2.09295 A25 2.05821 -0.00035 0.00000 -0.00058 -0.00035 2.05786 A26 2.08999 -0.00026 0.00000 0.00116 0.00045 2.09044 A27 2.13273 0.00015 0.00000 -0.00420 -0.00390 2.12883 A28 2.05527 0.00015 0.00000 0.00440 0.00470 2.05997 A29 2.15148 0.00015 0.00000 0.00537 0.00536 2.15684 A30 2.16065 -0.00004 0.00000 -0.00423 -0.00424 2.15641 A31 1.97102 -0.00011 0.00000 -0.00107 -0.00108 1.96994 A32 2.15185 0.00002 0.00000 0.00027 0.00027 2.15212 A33 2.15540 0.00015 0.00000 0.00399 0.00399 2.15939 A34 1.97593 -0.00017 0.00000 -0.00426 -0.00426 1.97167 D1 3.06938 -0.00044 0.00000 -0.05582 -0.05610 3.01328 D2 0.09918 -0.00030 0.00000 -0.08153 -0.08146 0.01772 D3 1.03171 0.00043 0.00000 0.07864 0.07723 1.10893 D4 3.03730 0.00025 0.00000 0.07974 0.07883 3.11614 D5 -1.08717 -0.00001 0.00000 0.06377 0.06322 -1.02396 D6 -1.98643 0.00035 0.00000 0.05590 0.05532 -1.93111 D7 0.01916 0.00017 0.00000 0.05699 0.05693 0.07609 D8 2.17787 -0.00009 0.00000 0.04103 0.04131 2.21918 D9 -1.17160 0.00070 0.00000 0.06640 0.06785 -1.10375 D10 3.07248 0.00037 0.00000 0.07344 0.07410 -3.13661 D11 0.92909 0.00028 0.00000 0.08216 0.08281 1.01189 D12 0.42387 -0.00067 0.00000 -0.14034 -0.14045 0.28342 D13 -2.65479 -0.00035 0.00000 -0.14235 -0.14240 -2.79719 D14 -2.68296 -0.00099 0.00000 -0.17019 -0.17023 -2.85319 D15 0.52157 -0.00068 0.00000 -0.17219 -0.17218 0.34939 D16 -1.59512 0.00088 0.00000 0.07700 0.07713 -1.51799 D17 2.92424 0.00037 0.00000 0.08935 0.08948 3.01372 D18 -0.03391 0.00039 0.00000 0.08619 0.08628 0.05237 D19 1.51226 0.00119 0.00000 0.10634 0.10643 1.61869 D20 -0.25157 0.00068 0.00000 0.11869 0.11877 -0.13279 D21 3.07347 0.00070 0.00000 0.11553 0.11558 -3.09414 D22 -0.02275 0.00030 0.00000 0.03292 0.03279 0.01004 D23 3.12915 0.00044 0.00000 0.02420 0.02407 -3.12997 D24 -3.12742 -0.00003 0.00000 0.00102 0.00115 -3.12627 D25 0.02448 0.00011 0.00000 -0.00770 -0.00757 0.01691 D26 0.98527 0.00138 0.00000 0.07407 0.07394 1.05920 D27 2.67887 0.00082 0.00000 0.09580 0.09587 2.77473 D28 -0.55058 0.00058 0.00000 0.11186 0.11226 -0.43833 D29 -2.21818 0.00110 0.00000 0.07642 0.07621 -2.14197 D30 -0.52458 0.00053 0.00000 0.09815 0.09814 -0.42644 D31 2.52915 0.00029 0.00000 0.11420 0.11454 2.64369 D32 3.13342 -0.00010 0.00000 0.00909 0.00898 -3.14079 D33 -0.00619 -0.00003 0.00000 0.00988 0.00976 0.00357 D34 0.05864 0.00019 0.00000 0.00566 0.00578 0.06442 D35 -3.08097 0.00027 0.00000 0.00644 0.00656 -3.07441 D36 -1.87339 0.00022 0.00000 0.03716 0.03678 -1.83662 D37 1.16573 0.00056 0.00000 0.03592 0.03539 1.20112 D38 2.97075 -0.00017 0.00000 0.00948 0.00964 2.98039 D39 -0.27332 0.00017 0.00000 0.00825 0.00826 -0.26506 D40 0.02234 -0.00012 0.00000 0.00558 0.00563 0.02797 D41 3.06146 0.00021 0.00000 0.00434 0.00424 3.06570 D42 -1.26010 -0.00133 0.00000 0.01248 0.01322 -1.24689 D43 1.76961 -0.00094 0.00000 0.02736 0.02783 1.79744 D44 0.25807 -0.00008 0.00000 -0.01847 -0.01856 0.23951 D45 -2.99539 0.00031 0.00000 -0.00359 -0.00395 -2.99934 D46 -2.97652 -0.00034 0.00000 -0.00134 -0.00108 -2.97760 D47 0.05320 0.00006 0.00000 0.01355 0.01353 0.06673 D48 0.16513 -0.00048 0.00000 -0.04627 -0.04633 0.11881 D49 -2.86950 -0.00086 0.00000 -0.05996 -0.05983 -2.92933 D50 -3.07491 -0.00013 0.00000 -0.04742 -0.04762 -3.12252 D51 0.17365 -0.00051 0.00000 -0.06112 -0.06112 0.11253 Item Value Threshold Converged? Maximum Force 0.002131 0.000450 NO RMS Force 0.000515 0.000300 NO Maximum Displacement 0.345445 0.001800 NO RMS Displacement 0.097414 0.001200 NO Predicted change in Energy=-1.140199D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.249522 0.503422 -0.625257 2 8 0 -0.737893 -0.738858 -1.073826 3 8 0 -2.077102 1.562705 -1.037697 4 6 0 1.131656 0.885140 0.490912 5 6 0 1.740220 -0.436206 0.171619 6 6 0 -0.021921 0.849067 1.407851 7 1 0 -0.394167 1.819968 1.743837 8 6 0 0.923384 -1.627044 0.488996 9 1 0 1.174446 -2.546209 -0.039051 10 6 0 -0.464830 -0.303932 1.976631 11 1 0 -1.218351 -0.305695 2.762454 12 6 0 -0.028254 -1.584210 1.451479 13 1 0 -0.547195 -2.478276 1.788160 14 6 0 1.587250 2.040362 -0.018397 15 1 0 2.420302 2.104083 -0.703088 16 1 0 1.160351 3.004988 0.214282 17 6 0 2.985198 -0.567394 -0.309979 18 1 0 3.433095 -1.522334 -0.544579 19 1 0 3.644925 0.265959 -0.501509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.416417 0.000000 3 O 1.406086 2.663077 0.000000 4 C 2.657358 2.929333 3.618269 0.000000 5 C 3.233646 2.789942 4.475493 1.489380 0.000000 6 C 2.400000 3.031970 3.273187 1.474048 2.507058 7 H 2.842100 3.821644 3.261194 2.184459 3.481063 8 C 3.240673 2.447678 4.637694 2.520803 1.478527 9 H 3.939480 2.827423 5.334138 3.472297 2.194674 10 C 2.835028 3.093383 3.894859 2.483953 2.852685 11 H 3.483135 3.890439 4.320825 3.478581 3.934793 12 C 3.187873 2.755971 4.505203 2.892364 2.466466 13 H 3.899791 3.354536 5.162908 3.976677 3.466341 14 C 3.282947 3.774160 3.833354 1.342200 2.488554 15 H 4.004470 4.265437 4.542213 2.138239 2.771406 16 H 3.573534 4.390778 3.758821 2.138014 3.489969 17 C 4.379372 3.804507 5.540196 2.487347 1.341312 18 H 5.102656 4.276808 6.334265 3.487806 2.135050 19 H 4.901766 4.532802 5.891574 2.772148 2.138700 6 7 8 9 10 6 C 0.000000 7 H 1.092750 0.000000 8 C 2.805177 3.897750 0.000000 9 H 3.879783 4.970184 1.089371 0.000000 10 C 1.359811 2.137787 2.427102 3.431910 0.000000 11 H 2.144731 2.497059 3.391401 4.312053 1.088721 12 C 2.433676 3.436247 1.354187 2.143270 1.451033 13 H 3.389950 4.301196 2.138931 2.511446 2.184052 14 C 2.458211 2.660838 3.761387 4.605157 3.699579 15 H 3.463464 3.740241 4.193224 4.859868 4.615562 16 H 2.733198 2.482003 4.646218 5.556992 4.086079 17 C 3.741666 4.619282 2.451999 2.695911 4.147372 18 H 4.623058 5.572770 2.716228 2.530885 4.799461 19 H 4.175097 4.875530 3.459963 3.771660 4.832809 11 12 13 14 15 11 H 0.000000 12 C 2.183938 0.000000 13 H 2.473824 1.087202 0.000000 14 C 4.594401 4.231774 5.313906 0.000000 15 H 5.572863 4.923524 6.000864 1.080202 0.000000 16 H 4.807497 4.899406 5.954745 1.080224 1.800187 17 C 5.213267 3.635594 4.531166 2.973158 2.758700 18 H 5.835463 3.996125 4.711498 4.046828 3.768524 19 H 5.884870 4.552969 5.508837 2.759698 2.217890 16 17 18 19 16 H 0.000000 17 C 4.045593 0.000000 18 H 5.122292 1.080537 0.000000 19 H 3.766662 1.080000 1.801310 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 16 0 -1.586219 0.005579 -0.447816 2 8 0 -0.772468 -0.624931 -1.420701 3 8 0 -2.812108 0.680977 -0.313249 4 6 0 0.678209 0.903435 0.614151 5 6 0 1.637332 0.199786 -0.282070 6 6 0 -0.146189 0.033179 1.471963 7 1 0 -0.760474 0.543263 2.217999 8 6 0 1.402889 -1.245715 -0.486047 9 1 0 1.845740 -1.691377 -1.375990 10 6 0 0.000062 -1.318576 1.493243 11 1 0 -0.504474 -1.940606 2.230696 12 6 0 0.742601 -1.982861 0.438322 13 1 0 0.673932 -3.065685 0.369148 14 6 0 0.555949 2.239662 0.646592 15 1 0 1.132538 2.907640 0.023546 16 1 0 -0.128628 2.760887 1.299710 17 6 0 2.702771 0.805140 -0.827508 18 1 0 3.402382 0.301517 -1.479019 19 1 0 2.953349 1.842440 -0.661314 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4552214 0.9438874 0.8186084 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 343.8757040925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999824 0.016022 -0.001406 0.009700 Ang= 2.15 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) = 0.339315814068E-02 A.U. after 15 cycles NFock= 14 Conv=0.95D-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 16 -0.008263413 -0.003183171 -0.014226312 2 8 -0.005297954 0.002544199 -0.004772378 3 8 -0.000205432 0.000574888 -0.000288825 4 6 0.003665263 -0.002163775 -0.001779403 5 6 0.000645909 -0.000087239 0.000242990 6 6 0.003988019 0.001591026 0.017017689 7 1 -0.000667403 0.000371092 0.000427901 8 6 0.003297254 -0.001069762 0.005172125 9 1 0.000267213 -0.000134006 0.000570218 10 6 0.001050452 0.001418142 -0.000941022 11 1 0.000124592 0.000219009 0.000001677 12 6 0.001685320 -0.000533223 -0.001149195 13 1 -0.000008503 0.000003188 0.000086382 14 6 0.000126314 0.000415869 0.000390251 15 1 0.000236060 -0.000004018 0.000117319 16 1 0.000000959 0.000147434 -0.000019984 17 6 -0.000568991 -0.000161561 -0.000832702 18 1 -0.000013297 -0.000023664 0.000162337 19 1 -0.000062363 0.000075571 -0.000179068 ------------------------------------------------------------------- Cartesian Forces: Max 0.017017689 RMS 0.003550118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015832291 RMS 0.001865579 Search for a saddle point. Step number 63 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 50 51 52 62 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00231 0.00239 0.00356 0.00993 0.01161 Eigenvalues --- 0.01616 0.01770 0.01925 0.01951 0.02235 Eigenvalues --- 0.02516 0.02537 0.03343 0.03594 0.04398 Eigenvalues --- 0.04597 0.04880 0.05010 0.06430 0.07313 Eigenvalues --- 0.08473 0.08622 0.09421 0.10085 0.10363 Eigenvalues --- 0.10624 0.10869 0.11681 0.13526 0.14546 Eigenvalues --- 0.16071 0.24598 0.25369 0.26564 0.26840 Eigenvalues --- 0.26925 0.27752 0.27905 0.28072 0.31920 Eigenvalues --- 0.33731 0.37380 0.40559 0.47966 0.52121 Eigenvalues --- 0.54356 0.67821 0.77318 0.794811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D6 D8 D7 D9 1 0.62867 -0.42523 -0.42111 -0.41556 0.09056 D2 D10 D4 D11 D5 1 -0.09005 0.08789 0.08719 0.08493 0.08164 RFO step: Lambda0=1.766804368D-06 Lambda=-8.72437457D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09126101 RMS(Int)= 0.00189478 Iteration 2 RMS(Cart)= 0.00328967 RMS(Int)= 0.00046170 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00046170 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046170 Iteration 1 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67664 -0.00067 0.00000 -0.00167 -0.00160 2.67504 R2 2.65712 0.00064 0.00000 0.00076 0.00076 2.65787 R3 4.53534 0.01583 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.00831 0.00000 0.00000 0.00000 4.62544 R5 2.81452 -0.00054 0.00000 -0.00482 -0.00494 2.80958 R6 2.78555 0.00413 0.00000 0.01947 0.01930 2.80485 R7 2.53639 0.00042 0.00000 0.00149 0.00149 2.53788 R8 2.79401 -0.00038 0.00000 -0.00456 -0.00448 2.78953 R9 2.53471 -0.00028 0.00000 0.00189 0.00189 2.53660 R10 2.06500 0.00069 0.00000 0.00223 0.00223 2.06722 R11 2.56967 -0.00205 0.00000 -0.00539 -0.00534 2.56433 R12 2.05861 -0.00010 0.00000 0.00262 0.00262 2.06123 R13 2.55904 -0.00136 0.00000 -0.00443 -0.00444 2.55461 R14 2.05738 -0.00009 0.00000 0.00050 0.00050 2.05789 R15 2.74205 0.00073 0.00000 -0.00330 -0.00327 2.73878 R16 2.05451 0.00003 0.00000 0.00061 0.00061 2.05512 R17 2.04129 0.00011 0.00000 0.00058 0.00058 2.04187 R18 2.04133 0.00013 0.00000 0.00057 0.00057 2.04190 R19 2.04192 -0.00002 0.00000 -0.00001 -0.00001 2.04191 R20 2.04090 0.00005 0.00000 -0.00020 -0.00020 2.04070 A1 2.46617 0.00077 0.00000 0.00801 0.00784 2.47401 A2 1.78220 -0.00155 0.00000 0.00179 0.00151 1.78371 A3 2.02755 0.00080 0.00000 -0.01297 -0.01293 2.01462 A4 1.94036 0.00044 0.00000 -0.00149 -0.00179 1.93857 A5 2.01686 0.00020 0.00000 0.01483 0.01256 2.02941 A6 2.14545 0.00012 0.00000 0.00321 0.00431 2.14976 A7 2.12087 -0.00032 0.00000 -0.01799 -0.01688 2.10399 A8 2.02951 -0.00025 0.00000 0.00104 -0.00114 2.02837 A9 2.14480 0.00034 0.00000 0.00587 0.00685 2.15165 A10 2.10724 -0.00010 0.00000 -0.00564 -0.00468 2.10257 A11 1.44734 -0.00019 0.00000 0.01987 0.01950 1.46684 A12 1.78665 0.00027 0.00000 -0.00809 -0.00801 1.77864 A13 1.63646 -0.00011 0.00000 0.00296 0.00323 1.63969 A14 2.02207 0.00078 0.00000 0.00427 0.00495 2.02702 A15 2.13630 -0.00107 0.00000 -0.00877 -0.00965 2.12665 A16 2.11041 0.00027 0.00000 0.00165 0.00171 2.11211 A17 1.51642 0.00112 0.00000 -0.02254 -0.02288 1.49354 A18 1.72450 -0.00093 0.00000 0.02433 0.02453 1.74904 A19 1.53616 0.00053 0.00000 0.00894 0.00922 1.54538 A20 2.03555 -0.00017 0.00000 -0.00344 -0.00271 2.03284 A21 2.11219 0.00028 0.00000 0.01788 0.01702 2.12921 A22 2.13313 -0.00017 0.00000 -0.01511 -0.01501 2.11812 A23 2.12788 -0.00034 0.00000 -0.00370 -0.00351 2.12437 A24 2.09295 0.00029 0.00000 0.00368 0.00329 2.09624 A25 2.05786 0.00006 0.00000 0.00037 0.00058 2.05844 A26 2.09044 0.00056 0.00000 0.00099 0.00050 2.09094 A27 2.12883 -0.00024 0.00000 0.00020 0.00045 2.12928 A28 2.05997 -0.00031 0.00000 -0.00115 -0.00090 2.05906 A29 2.15684 -0.00010 0.00000 0.00085 0.00084 2.15768 A30 2.15641 0.00013 0.00000 0.00068 0.00068 2.15708 A31 1.96994 -0.00003 0.00000 -0.00153 -0.00154 1.96840 A32 2.15212 -0.00007 0.00000 -0.00136 -0.00136 2.15077 A33 2.15939 0.00000 0.00000 0.00224 0.00224 2.16163 A34 1.97167 0.00007 0.00000 -0.00088 -0.00088 1.97078 D1 3.01328 -0.00034 0.00000 -0.05898 -0.05963 2.95364 D2 0.01772 -0.00053 0.00000 -0.02587 -0.02576 -0.00804 D3 1.10893 -0.00037 0.00000 0.01514 0.01425 1.12318 D4 3.11614 0.00039 0.00000 0.02345 0.02311 3.13924 D5 -1.02396 0.00070 0.00000 0.02430 0.02411 -0.99985 D6 -1.93111 -0.00056 0.00000 0.03641 0.03568 -1.89543 D7 0.07609 0.00020 0.00000 0.04472 0.04453 0.12062 D8 2.21918 0.00051 0.00000 0.04557 0.04553 2.26471 D9 -1.10375 -0.00033 0.00000 0.00031 0.00126 -1.10250 D10 -3.13661 -0.00031 0.00000 0.00668 0.00731 -3.12930 D11 1.01189 -0.00018 0.00000 0.01917 0.01922 1.03112 D12 0.28342 -0.00037 0.00000 -0.12908 -0.12902 0.15440 D13 -2.79719 -0.00029 0.00000 -0.15276 -0.15288 -2.95007 D14 -2.85319 -0.00039 0.00000 -0.14085 -0.14074 -2.99392 D15 0.34939 -0.00030 0.00000 -0.16453 -0.16460 0.18479 D16 -1.51799 0.00040 0.00000 0.07657 0.07694 -1.44105 D17 3.01372 0.00022 0.00000 0.07639 0.07672 3.09044 D18 0.05237 0.00028 0.00000 0.09380 0.09405 0.14642 D19 1.61869 0.00042 0.00000 0.08823 0.08839 1.70708 D20 -0.13279 0.00023 0.00000 0.08805 0.08818 -0.04461 D21 -3.09414 0.00030 0.00000 0.10546 0.10550 -2.98864 D22 0.01004 -0.00020 0.00000 -0.00586 -0.00599 0.00404 D23 -3.12997 0.00001 0.00000 -0.00006 -0.00019 -3.13016 D24 -3.12627 -0.00021 0.00000 -0.01842 -0.01828 3.13863 D25 0.01691 -0.00001 0.00000 -0.01262 -0.01248 0.00442 D26 1.05920 0.00124 0.00000 0.08236 0.08212 1.14132 D27 2.77473 0.00076 0.00000 0.09827 0.09818 2.87292 D28 -0.43833 -0.00003 0.00000 0.08734 0.08735 -0.35097 D29 -2.14197 0.00117 0.00000 0.10591 0.10569 -2.03627 D30 -0.42644 0.00069 0.00000 0.12183 0.12176 -0.30468 D31 2.64369 -0.00009 0.00000 0.11089 0.11093 2.75462 D32 -3.14079 -0.00017 0.00000 0.00517 0.00519 -3.13560 D33 0.00357 -0.00021 0.00000 0.00536 0.00538 0.00895 D34 0.06442 -0.00008 0.00000 -0.01978 -0.01979 0.04462 D35 -3.07441 -0.00012 0.00000 -0.01959 -0.01960 -3.09401 D36 -1.83662 -0.00037 0.00000 0.01060 0.01043 -1.82618 D37 1.20112 -0.00018 0.00000 0.01466 0.01462 1.21574 D38 2.98039 -0.00008 0.00000 -0.01481 -0.01451 2.96587 D39 -0.26506 0.00011 0.00000 -0.01075 -0.01033 -0.27539 D40 0.02797 -0.00005 0.00000 0.00328 0.00340 0.03136 D41 3.06570 0.00014 0.00000 0.00734 0.00759 3.07329 D42 -1.24689 -0.00107 0.00000 0.02223 0.02222 -1.22466 D43 1.79744 -0.00095 0.00000 0.02260 0.02269 1.82013 D44 0.23951 0.00054 0.00000 -0.00025 -0.00051 0.23901 D45 -2.99934 0.00066 0.00000 0.00012 -0.00004 -2.99938 D46 -2.97760 -0.00030 0.00000 -0.01122 -0.01127 -2.98886 D47 0.06673 -0.00017 0.00000 -0.01085 -0.01079 0.05593 D48 0.11881 -0.00027 0.00000 -0.03670 -0.03666 0.08215 D49 -2.92933 -0.00038 0.00000 -0.03712 -0.03718 -2.96651 D50 -3.12252 -0.00011 0.00000 -0.03305 -0.03287 3.12779 D51 0.11253 -0.00023 0.00000 -0.03347 -0.03340 0.07913 Item Value Threshold Converged? Maximum Force 0.003951 0.000450 NO RMS Force 0.000567 0.000300 NO Maximum Displacement 0.363924 0.001800 NO RMS Displacement 0.091289 0.001200 NO Predicted change in Energy=-5.298780D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.234416 0.450043 -0.670967 2 8 0 -0.714594 -0.806040 -1.065787 3 8 0 -2.021356 1.516869 -1.140874 4 6 0 1.136991 0.889637 0.515173 5 6 0 1.727299 -0.428364 0.161788 6 6 0 -0.065450 0.859157 1.384791 7 1 0 -0.468518 1.831075 1.684105 8 6 0 0.941404 -1.618270 0.543276 9 1 0 1.224400 -2.559832 0.070917 10 6 0 -0.498381 -0.287009 1.968127 11 1 0 -1.277478 -0.283312 2.728975 12 6 0 -0.013807 -1.569671 1.498620 13 1 0 -0.501859 -2.467055 1.871733 14 6 0 1.644905 2.059138 0.093377 15 1 0 2.518290 2.139333 -0.537710 16 1 0 1.227535 3.021030 0.354343 17 6 0 2.924014 -0.564377 -0.430814 18 1 0 3.349887 -1.522442 -0.692144 19 1 0 3.562727 0.265624 -0.694089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.415571 0.000000 3 O 1.406487 2.666303 0.000000 4 C 2.687702 2.967005 3.620921 0.000000 5 C 3.199505 2.759061 4.419646 1.486765 0.000000 6 C 2.400000 3.033084 3.261463 1.484260 2.523369 7 H 2.835527 3.817962 3.238910 2.197809 3.499160 8 C 3.238286 2.447678 4.630702 2.515679 1.476157 9 H 3.956705 2.850891 5.350033 3.479057 2.191876 10 C 2.837218 3.085575 3.903756 2.483951 2.869929 11 H 3.478400 3.871731 4.332405 3.479423 3.954765 12 C 3.205658 2.765939 4.530333 2.887854 2.474096 13 H 3.938454 3.381308 5.220758 3.974099 3.471212 14 C 3.385838 3.888462 3.906264 1.342989 2.489806 15 H 4.117556 4.405182 4.621651 2.139694 2.776335 16 H 3.704381 4.520519 3.879880 2.139370 3.490725 17 C 4.287104 3.701494 5.412251 2.490482 1.342313 18 H 4.990689 4.144013 6.187812 3.488932 2.135181 19 H 4.800742 4.425166 5.739966 2.781349 2.140781 6 7 8 9 10 6 C 0.000000 7 H 1.093928 0.000000 8 C 2.803488 3.897096 0.000000 9 H 3.883228 4.974777 1.090756 0.000000 10 C 1.356984 2.137251 2.423930 3.425362 0.000000 11 H 2.140345 2.493352 3.388633 4.302001 1.088988 12 C 2.432042 3.436022 1.351840 2.133521 1.449301 13 H 3.389874 4.302352 2.137345 2.496301 2.182179 14 C 2.456220 2.654992 3.771028 4.638125 3.689548 15 H 3.465628 3.735305 4.216003 4.911897 4.611579 16 H 2.721641 2.461880 4.651954 5.588055 4.065244 17 C 3.776210 4.660509 2.447505 2.668756 4.188632 18 H 4.652977 5.610066 2.708548 2.485182 4.838646 19 H 4.223469 4.935319 3.457089 3.746493 4.887269 11 12 13 14 15 11 H 0.000000 12 C 2.182970 0.000000 13 H 2.470866 1.087522 0.000000 14 C 4.579712 4.230164 5.315784 0.000000 15 H 5.563119 4.931011 6.012115 1.080511 0.000000 16 H 4.778351 4.891302 5.950828 1.080526 1.799777 17 C 5.264579 3.655697 4.545163 2.965422 2.736072 18 H 5.886595 4.014487 4.722468 4.043726 3.758191 19 H 5.953678 4.579069 5.529180 2.741320 2.150834 16 17 18 19 16 H 0.000000 17 C 4.043471 0.000000 18 H 5.122758 1.080531 0.000000 19 H 3.760929 1.079894 1.800690 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 16 0 -1.580046 0.012832 -0.466978 2 8 0 -0.769714 -0.660126 -1.412669 3 8 0 -2.771998 0.751886 -0.360884 4 6 0 0.705196 0.895046 0.638964 5 6 0 1.610608 0.183948 -0.301802 6 6 0 -0.173222 0.041416 1.477251 7 1 0 -0.802457 0.564161 2.203528 8 6 0 1.393502 -1.269325 -0.442874 9 1 0 1.862398 -1.749821 -1.302529 10 6 0 -0.036800 -1.308201 1.513696 11 1 0 -0.567522 -1.917775 2.243523 12 6 0 0.733005 -1.988916 0.491688 13 1 0 0.684543 -3.074737 0.454961 14 6 0 0.666995 2.232689 0.752423 15 1 0 1.285261 2.900498 0.169943 16 1 0 0.019163 2.756006 1.440893 17 6 0 2.606093 0.791128 -0.966743 18 1 0 3.260260 0.274611 -1.654364 19 1 0 2.840524 1.840958 -0.871508 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4132491 0.9484537 0.8299977 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 343.6859709965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.003057 -0.002264 0.007320 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) = 0.284767216908E-02 A.U. after 15 cycles NFock= 14 Conv=0.56D-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 16 -0.007910698 -0.002728427 -0.013463115 2 8 -0.005067503 0.002378997 -0.005076576 3 8 0.000324630 -0.000054596 -0.000247045 4 6 -0.001521262 0.001594075 0.001368921 5 6 -0.000084451 -0.000011246 -0.000137529 6 6 0.009988436 0.003388244 0.012013699 7 1 0.000143498 -0.000294587 -0.000439957 8 6 0.005698549 -0.004093676 0.004141231 9 1 0.000227720 0.000126778 -0.000194844 10 6 -0.000515119 0.000378432 0.001023816 11 1 -0.000090060 -0.000088872 0.000079455 12 6 -0.000383848 -0.000269527 0.000575126 13 1 -0.000047649 -0.000048197 -0.000035712 14 6 0.000058976 -0.000391654 0.000544033 15 1 0.000018066 -0.000092981 0.000092194 16 1 -0.000095323 -0.000149285 -0.000131139 17 6 -0.000564532 0.000251697 -0.000058618 18 1 -0.000011079 -0.000028033 0.000062646 19 1 -0.000168352 0.000132857 -0.000116586 ------------------------------------------------------------------- Cartesian Forces: Max 0.013463115 RMS 0.003352625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014973591 RMS 0.001738819 Search for a saddle point. Step number 64 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 50 51 52 55 56 63 64 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00351 0.00133 0.00320 0.00978 0.01135 Eigenvalues --- 0.01616 0.01771 0.01926 0.01949 0.02235 Eigenvalues --- 0.02506 0.02535 0.03274 0.03543 0.04399 Eigenvalues --- 0.04591 0.04803 0.05034 0.06409 0.07203 Eigenvalues --- 0.08473 0.08621 0.09470 0.10085 0.10365 Eigenvalues --- 0.10623 0.10870 0.11703 0.13673 0.14553 Eigenvalues --- 0.16036 0.24613 0.25374 0.26567 0.26840 Eigenvalues --- 0.26924 0.27752 0.27905 0.28072 0.32022 Eigenvalues --- 0.33721 0.37416 0.40558 0.47976 0.52129 Eigenvalues --- 0.54306 0.67765 0.77337 0.794721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D8 D6 D7 D2 1 0.64444 -0.42833 -0.42497 -0.42376 -0.07438 D11 D9 D10 D4 D3 1 0.07395 0.07329 0.07247 0.06634 0.06512 RFO step: Lambda0=3.454173417D-05 Lambda=-4.02294437D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08760712 RMS(Int)= 0.00168148 Iteration 2 RMS(Cart)= 0.00297261 RMS(Int)= 0.00044113 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00044113 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044113 Iteration 1 RMS(Cart)= 0.00002700 RMS(Int)= 0.00001108 Iteration 2 RMS(Cart)= 0.00000599 RMS(Int)= 0.00001198 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00001240 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00001250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67504 -0.00047 0.00000 -0.00315 -0.00324 2.67181 R2 2.65787 -0.00014 0.00000 -0.00174 -0.00174 2.65614 R3 4.53534 0.01497 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.00819 0.00000 0.00000 0.00000 4.62544 R5 2.80958 0.00070 0.00000 0.00204 0.00201 2.81159 R6 2.80485 -0.00226 0.00000 -0.01427 -0.01438 2.79046 R7 2.53788 -0.00072 0.00000 0.00038 0.00038 2.53826 R8 2.78953 0.00061 0.00000 -0.00005 0.00003 2.78957 R9 2.53660 -0.00065 0.00000 0.00089 0.00089 2.53749 R10 2.06722 -0.00043 0.00000 -0.00060 -0.00060 2.06663 R11 2.56433 0.00100 0.00000 0.00245 0.00254 2.56687 R12 2.06123 0.00003 0.00000 -0.00024 -0.00024 2.06099 R13 2.55461 0.00127 0.00000 0.00488 0.00489 2.55950 R14 2.05789 0.00012 0.00000 0.00032 0.00032 2.05821 R15 2.73878 0.00122 0.00000 -0.00165 -0.00154 2.73724 R16 2.05512 0.00005 0.00000 0.00042 0.00042 2.05554 R17 2.04187 -0.00005 0.00000 -0.00046 -0.00046 2.04141 R18 2.04190 -0.00013 0.00000 -0.00084 -0.00084 2.04106 R19 2.04191 0.00001 0.00000 -0.00012 -0.00012 2.04179 R20 2.04070 0.00003 0.00000 0.00038 0.00038 2.04108 A1 2.47401 0.00041 0.00000 -0.00246 -0.00349 2.47052 A2 1.78371 -0.00131 0.00000 0.00548 0.00514 1.78885 A3 2.01462 0.00084 0.00000 0.00681 0.00591 2.02054 A4 1.93857 0.00053 0.00000 -0.00460 -0.00467 1.93390 A5 2.02941 0.00023 0.00000 0.00192 -0.00019 2.02922 A6 2.14976 -0.00020 0.00000 0.00023 0.00123 2.15099 A7 2.10399 -0.00003 0.00000 -0.00223 -0.00121 2.10277 A8 2.02837 0.00072 0.00000 0.00952 0.00761 2.03599 A9 2.15165 -0.00085 0.00000 -0.00512 -0.00425 2.14740 A10 2.10257 0.00013 0.00000 -0.00377 -0.00290 2.09967 A11 1.46684 -0.00029 0.00000 0.01848 0.01844 1.48528 A12 1.77864 0.00022 0.00000 -0.01711 -0.01732 1.76133 A13 1.63969 -0.00006 0.00000 0.00261 0.00276 1.64245 A14 2.02702 -0.00023 0.00000 -0.00122 -0.00051 2.02651 A15 2.12665 0.00021 0.00000 0.00237 0.00154 2.12819 A16 2.11211 0.00005 0.00000 -0.00185 -0.00174 2.11037 A17 1.49354 -0.00004 0.00000 -0.02806 -0.02834 1.46519 A18 1.74904 -0.00091 0.00000 0.00945 0.00938 1.75842 A19 1.54538 0.00090 0.00000 0.00931 0.00938 1.55476 A20 2.03284 0.00046 0.00000 -0.00480 -0.00415 2.02870 A21 2.12921 -0.00113 0.00000 0.00086 0.00000 2.12922 A22 2.11812 0.00066 0.00000 0.00466 0.00483 2.12294 A23 2.12437 0.00014 0.00000 0.00161 0.00178 2.12614 A24 2.09624 -0.00004 0.00000 -0.00218 -0.00252 2.09371 A25 2.05844 -0.00009 0.00000 0.00057 0.00075 2.05919 A26 2.09094 0.00003 0.00000 0.00317 0.00275 2.09369 A27 2.12928 -0.00007 0.00000 -0.00395 -0.00374 2.12554 A28 2.05906 0.00005 0.00000 0.00088 0.00108 2.06015 A29 2.15768 -0.00008 0.00000 0.00083 0.00083 2.15851 A30 2.15708 -0.00003 0.00000 -0.00153 -0.00153 2.15555 A31 1.96840 0.00011 0.00000 0.00070 0.00070 1.96910 A32 2.15077 0.00004 0.00000 0.00047 0.00047 2.15123 A33 2.16163 -0.00018 0.00000 -0.00069 -0.00069 2.16094 A34 1.97078 0.00014 0.00000 0.00023 0.00022 1.97101 D1 2.95364 -0.00027 0.00000 0.05995 0.05922 3.01286 D2 -0.00804 0.00019 0.00000 -0.02205 -0.02200 -0.03004 D3 1.12318 0.00006 0.00000 0.02027 0.01944 1.14262 D4 3.13924 -0.00023 0.00000 0.02268 0.02236 -3.12158 D5 -0.99985 -0.00015 0.00000 0.01779 0.01764 -0.98221 D6 -1.89543 0.00036 0.00000 -0.03466 -0.03545 -1.93088 D7 0.12062 0.00006 0.00000 -0.03226 -0.03253 0.08810 D8 2.26471 0.00014 0.00000 -0.03715 -0.03725 2.22747 D9 -1.10250 0.00089 0.00000 0.01262 0.01362 -1.08887 D10 -3.12930 0.00043 0.00000 0.02204 0.02252 -3.10678 D11 1.03112 -0.00034 0.00000 0.01470 0.01482 1.04594 D12 0.15440 0.00008 0.00000 -0.12318 -0.12330 0.03110 D13 -2.95007 0.00013 0.00000 -0.14288 -0.14293 -3.09301 D14 -2.99392 0.00002 0.00000 -0.13762 -0.13784 -3.13176 D15 0.18479 0.00007 0.00000 -0.15733 -0.15747 0.02732 D16 -1.44105 0.00032 0.00000 0.07778 0.07739 -1.36366 D17 3.09044 0.00022 0.00000 0.08795 0.08780 -3.10495 D18 0.14642 0.00005 0.00000 0.09209 0.09196 0.23838 D19 1.70708 0.00038 0.00000 0.09181 0.09149 1.79857 D20 -0.04461 0.00028 0.00000 0.10198 0.10190 0.05729 D21 -2.98864 0.00011 0.00000 0.10612 0.10606 -2.88257 D22 0.00404 -0.00004 0.00000 -0.00361 -0.00356 0.00049 D23 -3.13016 -0.00011 0.00000 -0.00361 -0.00356 -3.13372 D24 3.13863 -0.00010 0.00000 -0.01863 -0.01868 3.11995 D25 0.00442 -0.00017 0.00000 -0.01863 -0.01868 -0.01426 D26 1.14132 0.00127 0.00000 0.08105 0.08112 1.22244 D27 2.87292 0.00023 0.00000 0.07779 0.07784 2.95075 D28 -0.35097 0.00009 0.00000 0.08788 0.08795 -0.26302 D29 -2.03627 0.00120 0.00000 0.10012 0.10014 -1.93613 D30 -0.30468 0.00016 0.00000 0.09686 0.09686 -0.20782 D31 2.75462 0.00001 0.00000 0.10695 0.10698 2.86159 D32 -3.13560 -0.00007 0.00000 0.00206 0.00194 -3.13367 D33 0.00895 -0.00018 0.00000 -0.00112 -0.00124 0.00771 D34 0.04462 -0.00002 0.00000 -0.01872 -0.01859 0.02603 D35 -3.09401 -0.00013 0.00000 -0.02189 -0.02177 -3.11578 D36 -1.82618 -0.00035 0.00000 0.01157 0.01165 -1.81454 D37 1.21574 -0.00031 0.00000 0.01160 0.01169 1.22743 D38 2.96587 0.00003 0.00000 -0.01185 -0.01183 2.95404 D39 -0.27539 0.00006 0.00000 -0.01181 -0.01179 -0.28718 D40 0.03136 -0.00012 0.00000 -0.00761 -0.00763 0.02373 D41 3.07329 -0.00008 0.00000 -0.00758 -0.00759 3.06570 D42 -1.22466 -0.00072 0.00000 0.01976 0.01987 -1.20480 D43 1.82013 -0.00060 0.00000 0.02097 0.02108 1.84122 D44 0.23901 -0.00010 0.00000 -0.00764 -0.00774 0.23127 D45 -2.99938 0.00003 0.00000 -0.00643 -0.00652 -3.00590 D46 -2.98886 -0.00027 0.00000 0.00249 0.00249 -2.98638 D47 0.05593 -0.00014 0.00000 0.00371 0.00371 0.05964 D48 0.08215 -0.00023 0.00000 -0.03390 -0.03388 0.04828 D49 -2.96651 -0.00034 0.00000 -0.03479 -0.03478 -3.00128 D50 3.12779 -0.00018 0.00000 -0.03381 -0.03377 3.09402 D51 0.07913 -0.00029 0.00000 -0.03470 -0.03467 0.04446 Item Value Threshold Converged? Maximum Force 0.002418 0.000450 NO RMS Force 0.000386 0.000300 NO Maximum Displacement 0.318661 0.001800 NO RMS Displacement 0.087583 0.001200 NO Predicted change in Energy=-2.209342D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.200308 0.402294 -0.720168 2 8 0 -0.682239 -0.867251 -1.064924 3 8 0 -2.022816 1.427695 -1.217814 4 6 0 1.144093 0.900042 0.541242 5 6 0 1.709529 -0.420905 0.155209 6 6 0 -0.088195 0.870968 1.354332 7 1 0 -0.521420 1.842905 1.606603 8 6 0 0.958751 -1.615210 0.590019 9 1 0 1.269299 -2.565242 0.153586 10 6 0 -0.524465 -0.265260 1.957414 11 1 0 -1.329110 -0.253243 2.691352 12 6 0 -0.003508 -1.551080 1.541032 13 1 0 -0.467481 -2.446809 1.947951 14 6 0 1.711966 2.070323 0.206399 15 1 0 2.622600 2.151248 -0.369082 16 1 0 1.309021 3.031369 0.490304 17 6 0 2.853311 -0.553984 -0.535526 18 1 0 3.263438 -1.511103 -0.823847 19 1 0 3.459128 0.278779 -0.861241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.413858 0.000000 3 O 1.405567 2.662198 0.000000 4 C 2.708344 3.006424 3.660876 0.000000 5 C 3.148188 2.721857 4.385535 1.487831 0.000000 6 C 2.400000 3.037613 3.266288 1.476650 2.517667 7 H 2.819595 3.808919 3.225511 2.190415 3.494068 8 C 3.232406 2.447678 4.627880 2.522544 1.476175 9 H 3.958367 2.859447 5.353718 3.489147 2.189060 10 C 2.841098 3.085743 3.897849 2.479427 2.874525 11 H 3.476319 3.860707 4.311423 3.474158 3.961497 12 C 3.218855 2.778364 4.534528 2.885233 2.476347 13 H 3.971560 3.408598 5.239554 3.972080 3.472403 14 C 3.481693 3.997227 4.048451 1.343189 2.491756 15 H 4.218616 4.529624 4.777423 2.140137 2.779308 16 H 3.830667 4.645760 4.073153 2.138305 3.491546 17 C 4.168979 3.588664 5.307465 2.488985 1.342781 18 H 4.857660 4.005126 6.061042 3.488368 2.135817 19 H 4.663207 4.301836 5.612385 2.777105 2.140987 6 7 8 9 10 6 C 0.000000 7 H 1.093611 0.000000 8 C 2.803811 3.896525 0.000000 9 H 3.884858 4.974906 1.090630 0.000000 10 C 1.358327 2.137156 2.427357 3.429475 0.000000 11 H 2.142742 2.494571 3.391882 4.305499 1.089158 12 C 2.430709 3.433900 1.354430 2.138591 1.448483 13 H 3.391739 4.303613 2.137679 2.500035 2.182314 14 C 2.448833 2.645809 3.781224 4.656953 3.677312 15 H 3.457988 3.726025 4.227822 4.934560 4.599576 16 H 2.714053 2.451342 4.660829 5.606871 4.047448 17 C 3.775515 4.660751 2.445897 2.651250 4.208025 18 H 4.653190 5.610847 2.705816 2.458287 4.861660 19 H 4.224092 4.937763 3.456188 3.730105 4.910173 11 12 13 14 15 11 H 0.000000 12 C 2.182850 0.000000 13 H 2.471190 1.087743 0.000000 14 C 4.563124 4.223584 5.309188 0.000000 15 H 5.546516 4.924653 6.004945 1.080269 0.000000 16 H 4.753212 4.881147 5.940634 1.080081 1.799624 17 C 5.291109 3.669837 4.558300 2.956368 2.720149 18 H 5.918643 4.033260 4.741114 4.036717 3.745704 19 H 5.985916 4.594469 5.544244 2.720672 2.109061 16 17 18 19 16 H 0.000000 17 C 4.036324 0.000000 18 H 5.116717 1.080467 0.000000 19 H 3.745181 1.080093 1.800936 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 16 0 -1.566112 0.053518 -0.473068 2 8 0 -0.789692 -0.685731 -1.394849 3 8 0 -2.758568 0.791921 -0.381255 4 6 0 0.752607 0.887995 0.650460 5 6 0 1.577896 0.139315 -0.335449 6 6 0 -0.168122 0.082556 1.477517 7 1 0 -0.799093 0.638963 2.176281 8 6 0 1.359862 -1.318761 -0.410056 9 1 0 1.825385 -1.833438 -1.251406 10 6 0 -0.072684 -1.270532 1.548911 11 1 0 -0.632598 -1.847735 2.283483 12 6 0 0.693448 -1.995080 0.555846 13 1 0 0.641218 -3.081547 0.562471 14 6 0 0.834801 2.217828 0.820597 15 1 0 1.503451 2.853394 0.258508 16 1 0 0.242882 2.764585 1.539806 17 6 0 2.497187 0.727789 -1.117539 18 1 0 3.093410 0.188766 -1.839606 19 1 0 2.719254 1.784530 -1.093339 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3822320 0.9497262 0.8428279 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 343.6249499830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999847 0.008162 -0.007489 0.013520 Ang= 2.00 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) = 0.263774845558E-02 A.U. after 15 cycles NFock= 14 Conv=0.53D-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 16 -0.006957475 -0.002111098 -0.013202842 2 8 -0.004550987 0.000706298 -0.005270850 3 8 -0.000494722 0.000540425 -0.000225005 4 6 0.001972515 0.000247968 -0.000804675 5 6 0.000543829 0.000053145 -0.000970565 6 6 0.004834430 0.003248750 0.014774419 7 1 -0.000072196 0.000121627 0.000252281 8 6 0.003784078 -0.001974711 0.006331770 9 1 -0.000257021 -0.000059454 0.000275996 10 6 0.000071877 0.000786750 0.000059678 11 1 0.000073730 -0.000006001 -0.000101259 12 6 0.001534971 -0.001441373 -0.001193686 13 1 -0.000121599 0.000087277 -0.000075898 14 6 -0.000093211 -0.000396051 0.000048490 15 1 0.000060299 -0.000104560 0.000001656 16 1 -0.000038016 0.000049060 -0.000015910 17 6 -0.000193386 0.000259273 0.000133723 18 1 -0.000006468 -0.000020888 0.000028305 19 1 -0.000090647 0.000013561 -0.000045628 ------------------------------------------------------------------- Cartesian Forces: Max 0.014774419 RMS 0.003244964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014589648 RMS 0.001693884 Search for a saddle point. Step number 65 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 51 52 53 54 55 56 57 58 59 60 64 65 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00429 0.00117 0.00378 0.00977 0.01121 Eigenvalues --- 0.01618 0.01770 0.01924 0.01948 0.02234 Eigenvalues --- 0.02485 0.02532 0.03422 0.03561 0.04399 Eigenvalues --- 0.04597 0.04937 0.05044 0.06413 0.07160 Eigenvalues --- 0.08473 0.08620 0.09497 0.10082 0.10369 Eigenvalues --- 0.10626 0.10870 0.11748 0.13749 0.14584 Eigenvalues --- 0.16011 0.24619 0.25375 0.26570 0.26840 Eigenvalues --- 0.26924 0.27753 0.27906 0.28073 0.32152 Eigenvalues --- 0.33728 0.37402 0.40616 0.48035 0.52116 Eigenvalues --- 0.54226 0.67729 0.77354 0.794651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D6 D8 D7 D11 1 0.63309 -0.42690 -0.42262 -0.41870 0.09115 D2 D9 D4 D5 D3 1 -0.08713 0.07894 0.07825 0.07433 0.07005 RFO step: Lambda0=7.256868100D-06 Lambda=-1.22703634D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04389159 RMS(Int)= 0.00047436 Iteration 2 RMS(Cart)= 0.00078071 RMS(Int)= 0.00010955 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00010955 Iteration 1 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67181 0.00090 0.00000 0.00310 0.00312 2.67492 R2 2.65614 0.00076 0.00000 0.00157 0.00157 2.65770 R3 4.53534 0.01459 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.00807 0.00000 0.00000 0.00000 4.62544 R5 2.81159 0.00033 0.00000 0.00013 0.00007 2.81166 R6 2.79046 0.00220 0.00000 0.00754 0.00751 2.79798 R7 2.53826 -0.00043 0.00000 -0.00087 -0.00087 2.53739 R8 2.78957 0.00075 0.00000 0.00037 0.00034 2.78991 R9 2.53749 -0.00033 0.00000 -0.00020 -0.00020 2.53729 R10 2.06663 0.00019 0.00000 -0.00006 -0.00006 2.06656 R11 2.56687 -0.00015 0.00000 -0.00109 -0.00106 2.56581 R12 2.06099 -0.00013 0.00000 0.00055 0.00055 2.06155 R13 2.55950 -0.00119 0.00000 -0.00341 -0.00340 2.55610 R14 2.05821 -0.00012 0.00000 -0.00029 -0.00029 2.05792 R15 2.73724 0.00136 0.00000 0.00264 0.00269 2.73992 R16 2.05554 -0.00005 0.00000 -0.00011 -0.00011 2.05543 R17 2.04141 0.00004 0.00000 0.00050 0.00050 2.04192 R18 2.04106 0.00005 0.00000 0.00022 0.00022 2.04127 R19 2.04179 0.00001 0.00000 0.00014 0.00014 2.04192 R20 2.04108 -0.00003 0.00000 -0.00005 -0.00005 2.04103 A1 2.47052 0.00080 0.00000 0.00020 0.00026 2.47078 A2 1.78885 -0.00153 0.00000 0.00260 0.00238 1.79122 A3 2.02054 0.00074 0.00000 -0.00379 -0.00371 2.01683 A4 1.93390 0.00035 0.00000 -0.00357 -0.00385 1.93005 A5 2.02922 0.00007 0.00000 0.00173 0.00122 2.03044 A6 2.15099 -0.00034 0.00000 -0.00012 0.00014 2.15113 A7 2.10277 0.00027 0.00000 -0.00166 -0.00141 2.10136 A8 2.03599 0.00003 0.00000 -0.00130 -0.00180 2.03418 A9 2.14740 -0.00033 0.00000 -0.00033 -0.00008 2.14732 A10 2.09967 0.00029 0.00000 0.00171 0.00195 2.10162 A11 1.48528 -0.00030 0.00000 -0.00140 -0.00146 1.48382 A12 1.76133 0.00021 0.00000 0.00214 0.00220 1.76353 A13 1.64245 -0.00006 0.00000 0.00625 0.00623 1.64868 A14 2.02651 0.00037 0.00000 0.00072 0.00084 2.02735 A15 2.12819 -0.00067 0.00000 -0.00478 -0.00494 2.12325 A16 2.11037 0.00032 0.00000 0.00245 0.00246 2.11284 A17 1.46519 0.00050 0.00000 -0.01321 -0.01330 1.45190 A18 1.75842 -0.00096 0.00000 0.00852 0.00859 1.76701 A19 1.55476 0.00074 0.00000 0.00183 0.00185 1.55662 A20 2.02870 0.00022 0.00000 0.00029 0.00045 2.02915 A21 2.12922 0.00008 0.00000 0.00656 0.00633 2.13555 A22 2.12294 -0.00032 0.00000 -0.00656 -0.00650 2.11645 A23 2.12614 -0.00009 0.00000 -0.00007 -0.00002 2.12612 A24 2.09371 0.00020 0.00000 0.00178 0.00168 2.09540 A25 2.05919 -0.00011 0.00000 -0.00169 -0.00165 2.05754 A26 2.09369 0.00034 0.00000 -0.00055 -0.00068 2.09302 A27 2.12554 -0.00011 0.00000 0.00192 0.00198 2.12752 A28 2.06015 -0.00021 0.00000 -0.00157 -0.00151 2.05864 A29 2.15851 -0.00015 0.00000 -0.00103 -0.00103 2.15748 A30 2.15555 0.00007 0.00000 0.00059 0.00059 2.15614 A31 1.96910 0.00007 0.00000 0.00043 0.00043 1.96954 A32 2.15123 0.00000 0.00000 -0.00042 -0.00042 2.15082 A33 2.16094 -0.00005 0.00000 0.00016 0.00015 2.16110 A34 1.97101 0.00005 0.00000 0.00026 0.00026 1.97127 D1 3.01286 0.00011 0.00000 -0.04685 -0.04693 2.96593 D2 -0.03004 -0.00014 0.00000 -0.03190 -0.03186 -0.06190 D3 1.14262 -0.00010 0.00000 0.02552 0.02534 1.16797 D4 -3.12158 0.00022 0.00000 0.02601 0.02593 -3.09565 D5 -0.98221 0.00058 0.00000 0.03072 0.03070 -0.95151 D6 -1.93088 -0.00031 0.00000 0.03568 0.03555 -1.89533 D7 0.08810 0.00001 0.00000 0.03616 0.03614 0.12424 D8 2.22747 0.00037 0.00000 0.04087 0.04091 2.26838 D9 -1.08887 0.00007 0.00000 0.02095 0.02113 -1.06775 D10 -3.10678 -0.00025 0.00000 0.02299 0.02309 -3.08368 D11 1.04594 0.00001 0.00000 0.02846 0.02845 1.07439 D12 0.03110 -0.00004 0.00000 -0.06216 -0.06213 -0.03103 D13 -3.09301 0.00023 0.00000 -0.06754 -0.06755 3.12263 D14 -3.13176 -0.00011 0.00000 -0.06472 -0.06467 3.08675 D15 0.02732 0.00016 0.00000 -0.07011 -0.07009 -0.04277 D16 -1.36366 0.00002 0.00000 0.03380 0.03390 -1.32977 D17 -3.10495 -0.00006 0.00000 0.03210 0.03216 -3.07279 D18 0.23838 -0.00020 0.00000 0.04062 0.04065 0.27903 D19 1.79857 0.00009 0.00000 0.03627 0.03634 1.83491 D20 0.05729 0.00001 0.00000 0.03457 0.03460 0.09188 D21 -2.88257 -0.00012 0.00000 0.04309 0.04310 -2.83948 D22 0.00049 0.00001 0.00000 -0.00415 -0.00416 -0.00368 D23 -3.13372 0.00001 0.00000 -0.00320 -0.00321 -3.13694 D24 3.11995 -0.00007 0.00000 -0.00678 -0.00677 3.11318 D25 -0.01426 -0.00007 0.00000 -0.00583 -0.00582 -0.02008 D26 1.22244 0.00123 0.00000 0.04106 0.04095 1.26339 D27 2.95075 0.00040 0.00000 0.04418 0.04412 2.99488 D28 -0.26302 0.00005 0.00000 0.04834 0.04834 -0.21468 D29 -1.93613 0.00097 0.00000 0.04627 0.04620 -1.88993 D30 -0.20782 0.00014 0.00000 0.04939 0.04937 -0.15845 D31 2.86159 -0.00022 0.00000 0.05354 0.05359 2.91518 D32 -3.13367 -0.00016 0.00000 -0.00143 -0.00141 -3.13508 D33 0.00771 -0.00021 0.00000 -0.00480 -0.00478 0.00293 D34 0.02603 0.00012 0.00000 -0.00698 -0.00700 0.01903 D35 -3.11578 0.00007 0.00000 -0.01034 -0.01036 -3.12614 D36 -1.81454 -0.00027 0.00000 0.00109 0.00100 -1.81354 D37 1.22743 -0.00015 0.00000 0.00118 0.00109 1.22852 D38 2.95404 0.00015 0.00000 -0.00097 -0.00092 2.95312 D39 -0.28718 0.00027 0.00000 -0.00087 -0.00083 -0.28800 D40 0.02373 0.00001 0.00000 0.00822 0.00823 0.03196 D41 3.06570 0.00013 0.00000 0.00831 0.00833 3.07402 D42 -1.20480 -0.00098 0.00000 0.00681 0.00686 -1.19793 D43 1.84122 -0.00080 0.00000 0.00424 0.00429 1.84551 D44 0.23127 0.00007 0.00000 -0.00834 -0.00839 0.22288 D45 -3.00590 0.00025 0.00000 -0.01090 -0.01097 -3.01687 D46 -2.98638 -0.00028 0.00000 -0.00364 -0.00364 -2.99002 D47 0.05964 -0.00010 0.00000 -0.00620 -0.00622 0.05342 D48 0.04828 -0.00010 0.00000 -0.01537 -0.01539 0.03289 D49 -3.00128 -0.00027 0.00000 -0.01309 -0.01310 -3.01438 D50 3.09402 0.00001 0.00000 -0.01520 -0.01522 3.07880 D51 0.04446 -0.00016 0.00000 -0.01291 -0.01293 0.03153 Item Value Threshold Converged? Maximum Force 0.002056 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.166213 0.001800 NO RMS Displacement 0.043940 0.001200 NO Predicted change in Energy=-6.084771D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.176736 0.382217 -0.742739 2 8 0 -0.673195 -0.903709 -1.053396 3 8 0 -1.959198 1.418840 -1.282292 4 6 0 1.143453 0.903169 0.553498 5 6 0 1.699438 -0.416414 0.149354 6 6 0 -0.105679 0.874190 1.347906 7 1 0 -0.547994 1.845472 1.586402 8 6 0 0.969586 -1.611341 0.617429 9 1 0 1.294206 -2.567628 0.204816 10 6 0 -0.536623 -0.260243 1.956909 11 1 0 -1.352351 -0.250272 2.678312 12 6 0 0.005927 -1.546242 1.564391 13 1 0 -0.447039 -2.440793 1.985888 14 6 0 1.731790 2.072620 0.254894 15 1 0 2.656199 2.153007 -0.298787 16 1 0 1.334493 3.032933 0.549473 17 6 0 2.812742 -0.546178 -0.589896 18 1 0 3.216093 -1.502595 -0.890126 19 1 0 3.396480 0.288502 -0.949197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.415509 0.000000 3 O 1.406396 2.664663 0.000000 4 C 2.708303 3.024422 3.641770 0.000000 5 C 3.115448 2.704339 4.336286 1.487868 0.000000 6 C 2.400000 3.041258 3.263452 1.480627 2.522030 7 H 2.821583 3.813425 3.225355 2.194498 3.497455 8 C 3.229711 2.447679 4.622630 2.521325 1.476356 9 H 3.962954 2.867471 5.356123 3.491524 2.189751 10 C 2.847912 3.081337 3.916052 2.479061 2.879516 11 H 3.483457 3.848880 4.340574 3.474809 3.966944 12 C 3.231176 2.779724 4.555988 2.883658 2.479278 13 H 3.993401 3.413359 5.278673 3.970326 3.475389 14 C 3.508883 4.044021 4.051390 1.342728 2.491480 15 H 4.245490 4.582337 4.775790 2.139366 2.778156 16 H 3.873290 4.700760 4.099885 2.138318 3.491600 17 C 4.098928 3.534744 5.206929 2.488871 1.342674 18 H 4.782383 3.938513 5.955855 3.488207 2.135544 19 H 4.578833 4.241990 5.483785 2.777056 2.140952 6 7 8 9 10 6 C 0.000000 7 H 1.093578 0.000000 8 C 2.804935 3.897630 0.000000 9 H 3.887473 4.977744 1.090923 0.000000 10 C 1.357768 2.138093 2.426590 3.427214 0.000000 11 H 2.142098 2.496277 3.389859 4.300301 1.089006 12 C 2.432655 3.436719 1.352632 2.133386 1.449905 13 H 3.393031 4.306025 2.137171 2.494041 2.182582 14 C 2.450960 2.649892 3.779412 4.661104 3.672165 15 H 3.460483 3.730331 4.225451 4.938931 4.594132 16 H 2.715099 2.455411 4.659083 5.611300 4.040663 17 C 3.780172 4.663776 2.447330 2.650241 4.217371 18 H 4.657474 5.613475 2.707644 2.454963 4.871542 19 H 4.229047 4.940881 3.457388 3.729448 4.920963 11 12 13 14 15 11 H 0.000000 12 C 2.182952 0.000000 13 H 2.469297 1.087686 0.000000 14 C 4.558586 4.217765 5.302314 0.000000 15 H 5.541420 4.917298 5.996068 1.080536 0.000000 16 H 4.746632 4.874832 5.932859 1.080196 1.800200 17 C 5.302522 3.676858 4.566224 2.956387 2.719347 18 H 5.930661 4.041252 4.750811 4.036878 3.745209 19 H 6.000041 4.602202 5.553055 2.721049 2.108893 16 17 18 19 16 H 0.000000 17 C 4.036510 0.000000 18 H 5.117018 1.080539 0.000000 19 H 3.745625 1.080064 1.801127 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 16 0 -1.559762 0.048711 -0.468721 2 8 0 -0.793995 -0.707476 -1.388204 3 8 0 -2.733186 0.819299 -0.383752 4 6 0 0.752938 0.882367 0.667648 5 6 0 1.551807 0.154923 -0.355281 6 6 0 -0.168368 0.062283 1.486742 7 1 0 -0.802442 0.607804 2.191206 8 6 0 1.370244 -1.308972 -0.415885 9 1 0 1.845468 -1.820006 -1.254407 10 6 0 -0.056972 -1.289587 1.546516 11 1 0 -0.613065 -1.879926 2.273285 12 6 0 0.722580 -1.998760 0.550727 13 1 0 0.691168 -3.085967 0.558098 14 6 0 0.858116 2.203881 0.880858 15 1 0 1.531287 2.846647 0.331997 16 1 0 0.283564 2.735937 1.624921 17 6 0 2.411549 0.768129 -1.184496 18 1 0 2.988950 0.243883 -1.932386 19 1 0 2.597345 1.832076 -1.178498 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3608146 0.9574520 0.8526980 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 343.7107457592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.004573 -0.004718 -0.002249 Ang= -0.80 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) = 0.257776119906E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-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 16 -0.006913763 -0.003187457 -0.013310865 2 8 -0.005122612 0.002247443 -0.005191588 3 8 0.000076640 -0.000108852 -0.000104059 4 6 -0.000200290 0.000343869 0.000153286 5 6 0.000108654 -0.000030175 -0.000113821 6 6 0.007201761 0.003242112 0.013458402 7 1 -0.000008140 -0.000089538 -0.000053321 8 6 0.005262517 -0.002613337 0.004987324 9 1 0.000043151 0.000029733 -0.000082390 10 6 -0.000015591 0.000096644 -0.000040769 11 1 0.000037077 0.000003756 0.000001481 12 6 -0.000229955 0.000144748 0.000149323 13 1 -0.000002740 0.000027154 -0.000002886 14 6 0.000001796 -0.000218724 0.000006134 15 1 -0.000026715 -0.000024886 0.000021560 16 1 -0.000011234 -0.000026993 -0.000000717 17 6 -0.000154075 0.000167245 0.000091109 18 1 -0.000009429 -0.000001770 0.000011650 19 1 -0.000037053 -0.000000971 0.000020147 ------------------------------------------------------------------- Cartesian Forces: Max 0.013458402 RMS 0.003235669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014431509 RMS 0.001650639 Search for a saddle point. Step number 66 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 53 54 55 56 57 58 59 60 65 66 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00425 0.00107 0.00329 0.00977 0.01093 Eigenvalues --- 0.01614 0.01770 0.01924 0.01948 0.02234 Eigenvalues --- 0.02490 0.02533 0.03379 0.03545 0.04400 Eigenvalues --- 0.04594 0.04891 0.05061 0.06406 0.07085 Eigenvalues --- 0.08473 0.08620 0.09498 0.10082 0.10364 Eigenvalues --- 0.10627 0.10869 0.11777 0.13765 0.14602 Eigenvalues --- 0.16012 0.24618 0.25374 0.26569 0.26840 Eigenvalues --- 0.26924 0.27756 0.27906 0.28073 0.32193 Eigenvalues --- 0.33693 0.37379 0.40715 0.48089 0.52114 Eigenvalues --- 0.54216 0.67679 0.77366 0.794651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D8 D7 D6 D11 1 0.63474 -0.42412 -0.42165 -0.41926 0.10050 D2 D9 D10 D3 D4 1 -0.09294 0.09021 0.08408 0.08069 0.07830 RFO step: Lambda0=1.240621263D-06 Lambda=-6.90041898D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00820687 RMS(Int)= 0.00002313 Iteration 2 RMS(Cart)= 0.00002760 RMS(Int)= 0.00001301 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001301 Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67492 -0.00064 0.00000 -0.00006 -0.00006 2.67486 R2 2.65770 -0.00008 0.00000 0.00013 0.00013 2.65784 R3 4.53534 0.01443 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.00821 0.00000 0.00000 0.00000 4.62544 R5 2.81166 0.00035 0.00000 0.00041 0.00042 2.81208 R6 2.79798 -0.00018 0.00000 -0.00152 -0.00153 2.79645 R7 2.53739 -0.00026 0.00000 -0.00033 -0.00033 2.53706 R8 2.78991 0.00024 0.00000 0.00029 0.00029 2.79020 R9 2.53729 -0.00025 0.00000 -0.00027 -0.00027 2.53702 R10 2.06656 -0.00009 0.00000 -0.00033 -0.00033 2.06623 R11 2.56581 -0.00001 0.00000 0.00001 0.00001 2.56582 R12 2.06155 0.00002 0.00000 -0.00022 -0.00022 2.06133 R13 2.55610 0.00050 0.00000 0.00072 0.00071 2.55682 R14 2.05792 -0.00003 0.00000 -0.00008 -0.00008 2.05784 R15 2.73992 0.00033 0.00000 0.00024 0.00023 2.74016 R16 2.05543 -0.00002 0.00000 -0.00003 -0.00003 2.05540 R17 2.04192 -0.00004 0.00000 -0.00014 -0.00014 2.04178 R18 2.04127 -0.00002 0.00000 -0.00006 -0.00006 2.04121 R19 2.04192 -0.00001 0.00000 0.00002 0.00002 2.04194 R20 2.04103 -0.00003 0.00000 -0.00005 -0.00005 2.04097 A1 2.47078 0.00050 0.00000 -0.00504 -0.00509 2.46570 A2 1.79122 -0.00136 0.00000 0.00129 0.00127 1.79250 A3 2.01683 0.00085 0.00000 0.00503 0.00500 2.02183 A4 1.93005 0.00042 0.00000 -0.00112 -0.00113 1.92892 A5 2.03044 0.00020 0.00000 -0.00016 -0.00018 2.03026 A6 2.15113 -0.00022 0.00000 -0.00068 -0.00067 2.15047 A7 2.10136 0.00002 0.00000 0.00081 0.00082 2.10219 A8 2.03418 0.00019 0.00000 0.00111 0.00110 2.03528 A9 2.14732 -0.00030 0.00000 -0.00179 -0.00179 2.14553 A10 2.10162 0.00010 0.00000 0.00070 0.00070 2.10233 A11 1.48382 -0.00012 0.00000 0.00113 0.00113 1.48495 A12 1.76353 0.00016 0.00000 -0.00080 -0.00080 1.76272 A13 1.64868 -0.00020 0.00000 -0.00046 -0.00045 1.64822 A14 2.02735 0.00010 0.00000 0.00075 0.00076 2.02811 A15 2.12325 -0.00016 0.00000 -0.00060 -0.00061 2.12264 A16 2.11284 0.00009 0.00000 -0.00012 -0.00013 2.11271 A17 1.45190 0.00043 0.00000 -0.00002 -0.00003 1.45186 A18 1.76701 -0.00085 0.00000 0.00068 0.00069 1.76770 A19 1.55662 0.00055 0.00000 -0.00240 -0.00240 1.55422 A20 2.02915 0.00024 0.00000 -0.00046 -0.00046 2.02869 A21 2.13555 -0.00055 0.00000 -0.00139 -0.00140 2.13415 A22 2.11645 0.00029 0.00000 0.00196 0.00197 2.11841 A23 2.12612 -0.00004 0.00000 0.00007 0.00007 2.12619 A24 2.09540 0.00012 0.00000 0.00019 0.00020 2.09559 A25 2.05754 -0.00007 0.00000 -0.00023 -0.00023 2.05731 A26 2.09302 0.00023 0.00000 0.00076 0.00075 2.09377 A27 2.12752 -0.00012 0.00000 -0.00038 -0.00037 2.12714 A28 2.05864 -0.00009 0.00000 -0.00034 -0.00034 2.05830 A29 2.15748 -0.00002 0.00000 0.00005 0.00005 2.15753 A30 2.15614 -0.00001 0.00000 -0.00028 -0.00028 2.15586 A31 1.96954 0.00003 0.00000 0.00023 0.00023 1.96977 A32 2.15082 0.00000 0.00000 -0.00001 -0.00001 2.15081 A33 2.16110 -0.00003 0.00000 -0.00015 -0.00015 2.16094 A34 1.97127 0.00003 0.00000 0.00016 0.00016 1.97142 D1 2.96593 -0.00006 0.00000 0.00881 0.00873 2.97466 D2 -0.06190 0.00012 0.00000 -0.00841 -0.00841 -0.07031 D3 1.16797 -0.00013 0.00000 0.00684 0.00684 1.17481 D4 -3.09565 -0.00005 0.00000 0.00781 0.00782 -3.08783 D5 -0.95151 0.00002 0.00000 0.00738 0.00738 -0.94413 D6 -1.89533 -0.00003 0.00000 -0.00430 -0.00435 -1.89967 D7 0.12424 0.00005 0.00000 -0.00333 -0.00337 0.12087 D8 2.26838 0.00013 0.00000 -0.00376 -0.00380 2.26458 D9 -1.06775 0.00043 0.00000 0.00870 0.00870 -1.05904 D10 -3.08368 0.00008 0.00000 0.00920 0.00920 -3.07448 D11 1.07439 -0.00025 0.00000 0.00766 0.00766 1.08205 D12 -0.03103 0.00017 0.00000 -0.01078 -0.01078 -0.04182 D13 3.12263 0.00032 0.00000 -0.01231 -0.01231 3.11032 D14 3.08675 0.00006 0.00000 -0.01189 -0.01189 3.07486 D15 -0.04277 0.00021 0.00000 -0.01342 -0.01342 -0.05619 D16 -1.32977 0.00010 0.00000 0.00737 0.00737 -1.32240 D17 -3.07279 -0.00002 0.00000 0.00772 0.00772 -3.06507 D18 0.27903 -0.00020 0.00000 0.00757 0.00756 0.28660 D19 1.83491 0.00021 0.00000 0.00847 0.00847 1.84338 D20 0.09188 0.00009 0.00000 0.00882 0.00882 0.10070 D21 -2.83948 -0.00009 0.00000 0.00867 0.00866 -2.83081 D22 -0.00368 0.00005 0.00000 -0.00037 -0.00037 -0.00404 D23 -3.13694 0.00005 0.00000 -0.00012 -0.00012 -3.13705 D24 3.11318 -0.00006 0.00000 -0.00153 -0.00154 3.11165 D25 -0.02008 -0.00006 0.00000 -0.00128 -0.00128 -0.02136 D26 1.26339 0.00099 0.00000 0.00590 0.00589 1.26929 D27 2.99488 0.00024 0.00000 0.00667 0.00667 3.00154 D28 -0.21468 -0.00005 0.00000 0.00854 0.00854 -0.20614 D29 -1.88993 0.00084 0.00000 0.00737 0.00736 -1.88257 D30 -0.15845 0.00009 0.00000 0.00814 0.00814 -0.15031 D31 2.91518 -0.00020 0.00000 0.01001 0.01001 2.92519 D32 -3.13508 -0.00008 0.00000 0.00008 0.00008 -3.13499 D33 0.00293 -0.00008 0.00000 0.00011 0.00011 0.00304 D34 0.01903 0.00007 0.00000 -0.00150 -0.00150 0.01753 D35 -3.12614 0.00008 0.00000 -0.00148 -0.00148 -3.12762 D36 -1.81354 -0.00020 0.00000 -0.00029 -0.00029 -1.81383 D37 1.22852 -0.00010 0.00000 0.00014 0.00013 1.22866 D38 2.95312 0.00007 0.00000 -0.00131 -0.00131 2.95181 D39 -0.28800 0.00017 0.00000 -0.00088 -0.00089 -0.28889 D40 0.03196 -0.00012 0.00000 -0.00157 -0.00157 0.03039 D41 3.07402 -0.00002 0.00000 -0.00115 -0.00115 3.07287 D42 -1.19793 -0.00092 0.00000 -0.00045 -0.00044 -1.19837 D43 1.84551 -0.00069 0.00000 0.00001 0.00001 1.84552 D44 0.22288 0.00001 0.00000 -0.00187 -0.00187 0.22101 D45 -3.01687 0.00024 0.00000 -0.00141 -0.00141 -3.01828 D46 -2.99002 -0.00029 0.00000 0.00000 0.00000 -2.99002 D47 0.05342 -0.00007 0.00000 0.00045 0.00045 0.05388 D48 0.03289 -0.00010 0.00000 -0.00235 -0.00234 0.03054 D49 -3.01438 -0.00032 0.00000 -0.00278 -0.00278 -3.01716 D50 3.07880 0.00000 0.00000 -0.00192 -0.00192 3.07688 D51 0.03153 -0.00022 0.00000 -0.00235 -0.00235 0.02918 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.028390 0.001800 NO RMS Displacement 0.008205 0.001200 NO Predicted change in Energy=-2.760125D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.172193 0.378431 -0.746489 2 8 0 -0.675214 -0.911775 -1.049729 3 8 0 -1.959966 1.407292 -1.293304 4 6 0 1.144468 0.904311 0.556338 5 6 0 1.697702 -0.415664 0.148902 6 6 0 -0.106878 0.876007 1.345764 7 1 0 -0.551635 1.846873 1.580577 8 6 0 0.971330 -1.611417 0.620757 9 1 0 1.298632 -2.567607 0.210349 10 6 0 -0.538324 -0.257817 1.955560 11 1 0 -1.355788 -0.247466 2.674927 12 6 0 0.006572 -1.544163 1.566989 13 1 0 -0.445275 -2.438008 1.991136 14 6 0 1.738855 2.072365 0.265113 15 1 0 2.666174 2.151188 -0.283763 16 1 0 1.343896 3.032958 0.561798 17 6 0 2.805641 -0.543372 -0.598462 18 1 0 3.208275 -1.499047 -0.902036 19 1 0 3.385318 0.292447 -0.961588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.415477 0.000000 3 O 1.406467 2.662328 0.000000 4 C 2.709397 3.031314 3.648518 0.000000 5 C 3.109438 2.704361 4.333782 1.488088 0.000000 6 C 2.400000 3.042624 3.268162 1.479819 2.521389 7 H 2.820754 3.813650 3.230453 2.194141 3.496896 8 C 3.228552 2.447678 4.622633 2.522502 1.476512 9 H 3.962279 2.868038 5.355302 3.492520 2.189496 10 C 2.847397 3.078662 3.917751 2.477933 2.879017 11 H 3.483037 3.844158 4.341672 3.473657 3.966471 12 C 3.230795 2.777042 4.556275 2.882924 2.478790 13 H 3.994412 3.410149 5.279031 3.969512 3.475061 14 C 3.516668 4.057293 4.068448 1.342556 2.491081 15 H 4.253216 4.597099 4.793092 2.139173 2.777385 16 H 3.884435 4.715373 4.123070 2.137975 3.491225 17 C 4.085927 3.529265 5.196048 2.487740 1.342532 18 H 4.768398 3.930418 5.942274 3.487447 2.135421 19 H 4.563394 4.236252 5.470373 2.774866 2.140714 6 7 8 9 10 6 C 0.000000 7 H 1.093402 0.000000 8 C 2.806322 3.898775 0.000000 9 H 3.888844 4.978820 1.090808 0.000000 10 C 1.357775 2.137875 2.427547 3.428600 0.000000 11 H 2.142111 2.496101 3.390495 4.301529 1.088965 12 C 2.432907 3.436700 1.353010 2.134791 1.450029 13 H 3.393186 4.305819 2.137279 2.495839 2.182466 14 C 2.450675 2.650969 3.779659 4.661130 3.670545 15 H 3.459952 3.731309 4.224672 4.937748 4.592024 16 H 2.715104 2.457182 4.659667 5.611764 4.039124 17 C 3.778548 4.661844 2.447838 2.650053 4.217425 18 H 4.656580 5.612083 2.708404 2.454783 4.872732 19 H 4.226091 4.937453 3.457723 3.729290 4.920112 11 12 13 14 15 11 H 0.000000 12 C 2.182882 0.000000 13 H 2.468822 1.087670 0.000000 14 C 4.556932 4.216036 5.300287 0.000000 15 H 5.539275 4.914712 5.993080 1.080462 0.000000 16 H 4.744975 4.873282 5.930903 1.080164 1.800252 17 C 5.302842 3.677710 4.567726 2.953959 2.716458 18 H 5.932268 4.043393 4.754001 4.034404 3.741705 19 H 5.999486 4.602473 5.554044 2.717304 2.105121 16 17 18 19 16 H 0.000000 17 C 4.033986 0.000000 18 H 5.114469 1.080549 0.000000 19 H 3.741458 1.080036 1.801205 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 16 0 -1.558192 0.055856 -0.465262 2 8 0 -0.803105 -0.714544 -1.381724 3 8 0 -2.732181 0.826263 -0.385444 4 6 0 0.760880 0.881206 0.666787 5 6 0 1.548143 0.148091 -0.361400 6 6 0 -0.163763 0.068538 1.488046 7 1 0 -0.795016 0.618419 2.191379 8 6 0 1.364037 -1.315887 -0.415802 9 1 0 1.835868 -1.830403 -1.253962 10 6 0 -0.058699 -1.283708 1.550864 11 1 0 -0.616211 -1.869692 2.280004 12 6 0 0.716076 -1.999229 0.555706 13 1 0 0.681253 -3.086273 0.567814 14 6 0 0.881095 2.200908 0.882175 15 1 0 1.558960 2.837496 0.332037 16 1 0 0.315231 2.737297 1.629730 17 6 0 2.398935 0.758610 -1.201527 18 1 0 2.968512 0.231972 -1.953737 19 1 0 2.584537 1.822578 -1.200826 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3585187 0.9575723 0.8537627 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 343.7055392121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001333 -0.001710 0.002097 Ang= 0.35 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) = 0.257539905374E-02 A.U. after 14 cycles NFock= 13 Conv=0.38D-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 16 -0.006892086 -0.003104483 -0.013452281 2 8 -0.005002036 0.002009167 -0.005196953 3 8 -0.000045459 0.000029935 -0.000035611 4 6 0.000077887 0.000011682 -0.000048603 5 6 0.000042485 0.000006551 -0.000089821 6 6 0.006753356 0.003181496 0.013657605 7 1 -0.000004649 0.000018735 0.000000336 8 6 0.004938390 -0.002089660 0.005278418 9 1 -0.000050880 -0.000008798 0.000028010 10 6 0.000044459 -0.000048538 -0.000057437 11 1 0.000008787 -0.000000739 -0.000003433 12 6 0.000111255 -0.000012077 -0.000074781 13 1 -0.000009944 0.000010964 -0.000007872 14 6 -0.000011253 0.000016688 0.000003071 15 1 0.000007214 -0.000000289 -0.000002758 16 1 0.000001260 0.000007095 0.000000133 17 6 0.000027429 -0.000025799 0.000009606 18 1 0.000002590 -0.000001355 0.000000444 19 1 0.000001194 -0.000000577 -0.000008074 ------------------------------------------------------------------- Cartesian Forces: Max 0.013657605 RMS 0.003225716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014448243 RMS 0.001650957 Search for a saddle point. Step number 67 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 53 54 56 57 58 59 60 65 66 67 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00485 0.00121 0.00317 0.00968 0.01078 Eigenvalues --- 0.01585 0.01770 0.01920 0.01948 0.02230 Eigenvalues --- 0.02468 0.02544 0.03334 0.03547 0.04401 Eigenvalues --- 0.04593 0.04812 0.05068 0.05947 0.06568 Eigenvalues --- 0.08472 0.08618 0.09490 0.10090 0.10376 Eigenvalues --- 0.10617 0.10870 0.11808 0.13765 0.14584 Eigenvalues --- 0.16030 0.24614 0.25364 0.26565 0.26840 Eigenvalues --- 0.26923 0.27757 0.27906 0.28071 0.32165 Eigenvalues --- 0.33681 0.37363 0.40731 0.48099 0.52152 Eigenvalues --- 0.54180 0.67541 0.77357 0.794671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D7 D8 D6 D11 1 0.61480 -0.40238 -0.40022 -0.39358 0.15147 D2 D3 D9 D10 D5 1 -0.14901 0.13627 0.13514 0.13173 0.12963 RFO step: Lambda0=2.683796542D-08 Lambda=-5.00748238D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00086084 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67486 -0.00044 0.00000 0.00044 0.00044 2.67530 R2 2.65784 0.00006 0.00000 0.00019 0.00019 2.65802 R3 4.53534 0.01445 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.00822 0.00000 0.00000 0.00000 4.62544 R5 2.81208 0.00038 0.00000 0.00006 0.00006 2.81214 R6 2.79645 0.00027 0.00000 0.00049 0.00049 2.79695 R7 2.53706 0.00002 0.00000 0.00001 0.00001 2.53707 R8 2.79020 0.00018 0.00000 0.00005 0.00005 2.79025 R9 2.53702 0.00003 0.00000 0.00000 0.00000 2.53702 R10 2.06623 0.00002 0.00000 0.00003 0.00003 2.06626 R11 2.56582 0.00003 0.00000 -0.00012 -0.00012 2.56571 R12 2.06133 -0.00002 0.00000 0.00001 0.00001 2.06134 R13 2.55682 0.00006 0.00000 -0.00028 -0.00028 2.55654 R14 2.05784 -0.00001 0.00000 0.00000 0.00000 2.05785 R15 2.74016 0.00023 0.00000 -0.00007 -0.00007 2.74009 R16 2.05540 -0.00001 0.00000 0.00000 0.00000 2.05539 R17 2.04178 0.00001 0.00000 0.00004 0.00004 2.04182 R18 2.04121 0.00001 0.00000 0.00002 0.00002 2.04123 R19 2.04194 0.00000 0.00000 0.00001 0.00001 2.04195 R20 2.04097 0.00000 0.00000 0.00000 0.00000 2.04098 A1 2.46570 0.00071 0.00000 -0.00074 -0.00074 2.46496 A2 1.79250 -0.00146 0.00000 0.00003 0.00003 1.79253 A3 2.02183 0.00075 0.00000 0.00061 0.00061 2.02244 A4 1.92892 0.00039 0.00000 -0.00022 -0.00022 1.92870 A5 2.03026 0.00012 0.00000 0.00011 0.00011 2.03037 A6 2.15047 -0.00005 0.00000 0.00001 0.00001 2.15047 A7 2.10219 -0.00008 0.00000 -0.00012 -0.00012 2.10207 A8 2.03528 0.00005 0.00000 -0.00038 -0.00038 2.03491 A9 2.14553 0.00001 0.00000 0.00041 0.00041 2.14594 A10 2.10233 -0.00006 0.00000 -0.00004 -0.00004 2.10228 A11 1.48495 -0.00011 0.00000 -0.00067 -0.00067 1.48428 A12 1.76272 0.00011 0.00000 0.00013 0.00013 1.76285 A13 1.64822 -0.00015 0.00000 0.00037 0.00037 1.64860 A14 2.02811 0.00010 0.00000 -0.00016 -0.00016 2.02795 A15 2.12264 -0.00021 0.00000 -0.00002 -0.00002 2.12262 A16 2.11271 0.00013 0.00000 0.00021 0.00021 2.11291 A17 1.45186 0.00049 0.00000 -0.00007 -0.00007 1.45179 A18 1.76770 -0.00088 0.00000 -0.00032 -0.00032 1.76738 A19 1.55422 0.00062 0.00000 0.00042 0.00042 1.55464 A20 2.02869 0.00018 0.00000 0.00024 0.00024 2.02892 A21 2.13415 -0.00026 0.00000 0.00043 0.00043 2.13458 A22 2.11841 0.00006 0.00000 -0.00067 -0.00067 2.11774 A23 2.12619 -0.00003 0.00000 -0.00005 -0.00005 2.12615 A24 2.09559 0.00009 0.00000 0.00006 0.00006 2.09565 A25 2.05731 -0.00005 0.00000 0.00000 0.00000 2.05731 A26 2.09377 0.00024 0.00000 -0.00013 -0.00013 2.09364 A27 2.12714 -0.00013 0.00000 0.00017 0.00017 2.12731 A28 2.05830 -0.00009 0.00000 -0.00007 -0.00007 2.05823 A29 2.15753 0.00000 0.00000 -0.00006 -0.00006 2.15747 A30 2.15586 0.00001 0.00000 0.00009 0.00009 2.15595 A31 1.96977 0.00000 0.00000 -0.00003 -0.00003 1.96974 A32 2.15081 0.00000 0.00000 -0.00003 -0.00003 2.15079 A33 2.16094 0.00001 0.00000 0.00004 0.00004 2.16099 A34 1.97142 0.00000 0.00000 -0.00002 -0.00002 1.97140 D1 2.97466 0.00002 0.00000 -0.00131 -0.00131 2.97335 D2 -0.07031 0.00011 0.00000 0.00014 0.00014 -0.07017 D3 1.17481 -0.00010 0.00000 -0.00001 -0.00001 1.17480 D4 -3.08783 -0.00002 0.00000 -0.00029 -0.00029 -3.08812 D5 -0.94413 0.00010 0.00000 0.00006 0.00006 -0.94407 D6 -1.89967 -0.00007 0.00000 0.00108 0.00108 -1.89859 D7 0.12087 0.00001 0.00000 0.00080 0.00080 0.12167 D8 2.26458 0.00013 0.00000 0.00114 0.00115 2.26572 D9 -1.05904 0.00025 0.00000 -0.00052 -0.00052 -1.05957 D10 -3.07448 -0.00005 0.00000 -0.00077 -0.00077 -3.07525 D11 1.08205 -0.00015 0.00000 -0.00015 -0.00015 1.08190 D12 -0.04182 0.00015 0.00000 0.00103 0.00103 -0.04078 D13 3.11032 0.00033 0.00000 0.00141 0.00141 3.11172 D14 3.07486 0.00003 0.00000 0.00105 0.00105 3.07591 D15 -0.05619 0.00021 0.00000 0.00142 0.00142 -0.05477 D16 -1.32240 0.00002 0.00000 -0.00091 -0.00091 -1.32331 D17 -3.06507 -0.00006 0.00000 -0.00073 -0.00073 -3.06580 D18 0.28660 -0.00022 0.00000 -0.00088 -0.00088 0.28571 D19 1.84338 0.00014 0.00000 -0.00093 -0.00093 1.84244 D20 0.10070 0.00006 0.00000 -0.00075 -0.00075 0.09995 D21 -2.83081 -0.00010 0.00000 -0.00090 -0.00090 -2.83172 D22 -0.00404 0.00006 0.00000 0.00002 0.00002 -0.00402 D23 -3.13705 0.00006 0.00000 0.00002 0.00002 -3.13703 D24 3.11165 -0.00006 0.00000 0.00005 0.00005 3.11169 D25 -0.02136 -0.00006 0.00000 0.00004 0.00004 -0.02132 D26 1.26929 0.00103 0.00000 -0.00033 -0.00033 1.26896 D27 3.00154 0.00028 0.00000 -0.00073 -0.00073 3.00081 D28 -0.20614 -0.00007 0.00000 -0.00071 -0.00071 -0.20685 D29 -1.88257 0.00086 0.00000 -0.00069 -0.00069 -1.88326 D30 -0.15031 0.00010 0.00000 -0.00109 -0.00109 -0.15140 D31 2.92519 -0.00024 0.00000 -0.00107 -0.00107 2.92412 D32 -3.13499 -0.00009 0.00000 -0.00027 -0.00027 -3.13527 D33 0.00304 -0.00010 0.00000 -0.00039 -0.00039 0.00265 D34 0.01753 0.00009 0.00000 0.00012 0.00012 0.01765 D35 -3.12762 0.00009 0.00000 0.00000 0.00000 -3.12762 D36 -1.81383 -0.00016 0.00000 -0.00042 -0.00042 -1.81425 D37 1.22866 -0.00005 0.00000 -0.00032 -0.00032 1.22834 D38 2.95181 0.00007 0.00000 0.00014 0.00014 2.95195 D39 -0.28889 0.00019 0.00000 0.00024 0.00024 -0.28865 D40 0.03039 -0.00009 0.00000 0.00003 0.00003 0.03041 D41 3.07287 0.00002 0.00000 0.00013 0.00013 3.07300 D42 -1.19837 -0.00095 0.00000 -0.00006 -0.00006 -1.19844 D43 1.84552 -0.00072 0.00000 -0.00038 -0.00038 1.84514 D44 0.22101 0.00006 0.00000 0.00008 0.00008 0.22109 D45 -3.01828 0.00029 0.00000 -0.00024 -0.00024 -3.01852 D46 -2.99002 -0.00030 0.00000 0.00014 0.00014 -2.98988 D47 0.05388 -0.00007 0.00000 -0.00019 -0.00019 0.05369 D48 0.03054 -0.00009 0.00000 0.00025 0.00025 0.03079 D49 -3.01716 -0.00031 0.00000 0.00054 0.00054 -3.01662 D50 3.07688 0.00002 0.00000 0.00034 0.00034 3.07722 D51 0.02918 -0.00020 0.00000 0.00064 0.00064 0.02982 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.002909 0.001800 NO RMS Displacement 0.000861 0.001200 YES Predicted change in Energy=-2.307041D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.172082 0.379230 -0.746118 2 8 0 -0.675041 -0.911044 -1.050056 3 8 0 -1.958964 1.408420 -1.293850 4 6 0 1.144227 0.904232 0.556130 5 6 0 1.697834 -0.415649 0.148774 6 6 0 -0.106870 0.875762 1.346435 7 1 0 -0.551330 1.846678 1.581674 8 6 0 0.971126 -1.611256 0.620563 9 1 0 1.297785 -2.567606 0.209998 10 6 0 -0.538037 -0.258205 1.956024 11 1 0 -1.355154 -0.248022 2.675789 12 6 0 0.006653 -1.544430 1.566904 13 1 0 -0.445433 -2.438352 1.990628 14 6 0 1.737899 2.072473 0.264185 15 1 0 2.664863 2.151497 -0.285303 16 1 0 1.342754 3.033027 0.560780 17 6 0 2.806230 -0.543678 -0.597858 18 1 0 3.208917 -1.499495 -0.900934 19 1 0 3.386215 0.291954 -0.960927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.415710 0.000000 3 O 1.406565 2.662294 0.000000 4 C 2.708647 3.030643 3.647798 0.000000 5 C 3.109515 2.704283 4.333655 1.488122 0.000000 6 C 2.400000 3.042806 3.268804 1.480080 2.521724 7 H 2.820878 3.813966 3.231430 2.194279 3.497151 8 C 3.228497 2.447678 4.622645 2.522260 1.476538 9 H 3.962101 2.867747 5.355068 3.492427 2.189682 10 C 2.847790 3.079202 3.918974 2.478099 2.879246 11 H 3.483735 3.845006 4.343550 3.473838 3.966691 12 C 3.231092 2.777474 4.557070 2.882999 2.478978 13 H 3.994567 3.410446 5.279794 3.969594 3.475248 14 C 3.515078 4.055969 4.066354 1.342559 2.491119 15 H 4.251521 4.595538 4.790523 2.139161 2.777374 16 H 3.882656 4.714020 4.120721 2.138036 3.491303 17 C 4.086650 3.529687 5.196361 2.488048 1.342532 18 H 4.769354 3.931113 5.942841 3.487676 2.135411 19 H 4.564191 4.236621 5.470675 2.775402 2.140740 6 7 8 9 10 6 C 0.000000 7 H 1.093416 0.000000 8 C 2.806105 3.898579 0.000000 9 H 3.888615 4.978617 1.090814 0.000000 10 C 1.357713 2.137955 2.427298 3.428145 0.000000 11 H 2.142028 2.496195 3.390271 4.301009 1.088966 12 C 2.432863 3.436739 1.352862 2.134269 1.449991 13 H 3.393076 4.305803 2.137243 2.495227 2.182387 14 C 2.450828 2.650912 3.779524 4.661219 3.670731 15 H 3.460140 3.731275 4.224647 4.938032 4.592252 16 H 2.715226 2.457072 4.659511 5.611787 4.039342 17 C 3.779052 4.662335 2.447831 2.650343 4.217573 18 H 4.656926 5.612458 2.708349 2.455088 4.872645 19 H 4.226866 4.938244 3.457741 3.729570 4.920470 11 12 13 14 15 11 H 0.000000 12 C 2.182846 0.000000 13 H 2.468720 1.087668 0.000000 14 C 4.557138 4.216192 5.300480 0.000000 15 H 5.539521 4.914939 5.993372 1.080483 0.000000 16 H 4.745235 4.873454 5.931110 1.080173 1.800256 17 C 5.302951 3.677679 4.567643 2.954436 2.716918 18 H 5.932106 4.043110 4.753616 4.034892 3.742291 19 H 5.999821 4.602572 5.554077 2.718104 2.105877 16 17 18 19 16 H 0.000000 17 C 4.034479 0.000000 18 H 5.114971 1.080555 0.000000 19 H 3.742299 1.080039 1.801201 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 16 0 -1.558200 0.054978 -0.464984 2 8 0 -0.802214 -0.713599 -1.382597 3 8 0 -2.732539 0.825068 -0.385519 4 6 0 0.759535 0.881115 0.667434 5 6 0 1.548131 0.149907 -0.361137 6 6 0 -0.163932 0.066385 1.488446 7 1 0 -0.795546 0.614987 2.192478 8 6 0 1.365195 -1.314196 -0.416807 9 1 0 1.837167 -1.827812 -1.255446 10 6 0 -0.057230 -1.285736 1.549833 11 1 0 -0.613822 -1.873096 2.278571 12 6 0 0.718142 -1.999347 0.553825 13 1 0 0.684139 -3.086430 0.564599 14 6 0 0.877420 2.200915 0.883529 15 1 0 1.554197 2.838956 0.333693 16 1 0 0.310645 2.735994 1.631344 17 6 0 2.399188 0.761665 -1.200092 18 1 0 2.969711 0.235983 -1.952263 19 1 0 2.584035 1.825766 -1.198494 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3584735 0.9576321 0.8537378 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 343.7027000972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000472 0.000090 -0.000462 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) = 0.257516780891E-02 A.U. after 10 cycles NFock= 9 Conv=0.76D-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 16 -0.006888458 -0.003232307 -0.013515836 2 8 -0.005062242 0.002180693 -0.005151325 3 8 0.000000073 -0.000013239 -0.000010786 4 6 0.000001030 0.000027914 0.000007916 5 6 -0.000007297 -0.000002817 -0.000017103 6 6 0.006916744 0.003221558 0.013532193 7 1 -0.000001667 -0.000002839 -0.000001001 8 6 0.005056385 -0.002190634 0.005149786 9 1 -0.000002253 -0.000001699 -0.000010499 10 6 0.000004897 -0.000021632 -0.000005975 11 1 0.000001984 -0.000001293 -0.000000835 12 6 -0.000010593 0.000032912 0.000010498 13 1 0.000001267 0.000001791 -0.000001544 14 6 -0.000004610 -0.000003821 0.000000320 15 1 -0.000000786 -0.000000329 -0.000000307 16 1 0.000000509 -0.000001175 0.000001201 17 6 -0.000002337 0.000006541 0.000012376 18 1 -0.000000872 0.000000225 0.000000304 19 1 -0.000001776 0.000000151 0.000000616 ------------------------------------------------------------------- Cartesian Forces: Max 0.013532193 RMS 0.003232848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014457602 RMS 0.001651729 Search for a saddle point. Step number 68 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 53 54 55 56 57 58 59 60 65 66 67 68 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00552 -0.00050 0.00397 0.00961 0.01225 Eigenvalues --- 0.01578 0.01765 0.01926 0.01948 0.02227 Eigenvalues --- 0.02453 0.02547 0.03181 0.03536 0.04365 Eigenvalues --- 0.04444 0.04593 0.05095 0.05602 0.06623 Eigenvalues --- 0.08471 0.08618 0.09503 0.10092 0.10378 Eigenvalues --- 0.10615 0.10871 0.11915 0.13796 0.14609 Eigenvalues --- 0.16055 0.24612 0.25364 0.26566 0.26840 Eigenvalues --- 0.26923 0.27761 0.27906 0.28071 0.32231 Eigenvalues --- 0.33666 0.37369 0.40842 0.48142 0.52148 Eigenvalues --- 0.54224 0.67521 0.77358 0.794701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D7 D8 D6 D11 1 0.57565 -0.39383 -0.38604 -0.38322 0.15102 D2 D9 D3 D10 D5 1 -0.14596 0.12284 0.12269 0.12179 0.11987 RFO step: Lambda0=1.633043559D-08 Lambda=-5.02244384D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13492073 RMS(Int)= 0.00640448 Iteration 2 RMS(Cart)= 0.01101712 RMS(Int)= 0.00120968 Iteration 3 RMS(Cart)= 0.00007133 RMS(Int)= 0.00120902 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00120902 Iteration 1 RMS(Cart)= 0.00007327 RMS(Int)= 0.00002744 Iteration 2 RMS(Cart)= 0.00001490 RMS(Int)= 0.00002968 Iteration 3 RMS(Cart)= 0.00000324 RMS(Int)= 0.00003070 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00003095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67530 -0.00060 0.00000 -0.00897 -0.00867 2.66664 R2 2.65802 -0.00001 0.00000 -0.00112 -0.00112 2.65690 R3 4.53534 0.01446 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.00823 0.00000 0.00000 0.00000 4.62544 R5 2.81214 0.00034 0.00000 -0.00020 -0.00036 2.81178 R6 2.79695 0.00013 0.00000 -0.00439 -0.00476 2.79219 R7 2.53707 -0.00001 0.00000 0.00021 0.00021 2.53728 R8 2.79025 0.00015 0.00000 0.00133 0.00150 2.79175 R9 2.53702 -0.00001 0.00000 -0.00061 -0.00061 2.53641 R10 2.06626 0.00000 0.00000 0.00110 0.00110 2.06736 R11 2.56571 0.00006 0.00000 -0.00106 -0.00090 2.56480 R12 2.06134 0.00000 0.00000 -0.00046 -0.00046 2.06088 R13 2.55654 0.00021 0.00000 0.00251 0.00221 2.55874 R14 2.05785 0.00000 0.00000 0.00063 0.00063 2.05848 R15 2.74009 0.00026 0.00000 -0.00282 -0.00298 2.73711 R16 2.05539 0.00000 0.00000 -0.00016 -0.00016 2.05523 R17 2.04182 0.00000 0.00000 -0.00047 -0.00047 2.04134 R18 2.04123 0.00000 0.00000 -0.00022 -0.00022 2.04101 R19 2.04195 0.00000 0.00000 -0.00019 -0.00019 2.04176 R20 2.04098 0.00000 0.00000 0.00006 0.00006 2.04103 A1 2.46496 0.00070 0.00000 -0.01224 -0.01482 2.45014 A2 1.79253 -0.00144 0.00000 0.00288 0.00188 1.79441 A3 2.02244 0.00074 0.00000 0.01849 0.01573 2.03816 A4 1.92870 0.00042 0.00000 0.00118 0.00106 1.92976 A5 2.03037 0.00013 0.00000 -0.00538 -0.01093 2.01945 A6 2.15047 -0.00006 0.00000 0.00094 0.00361 2.15408 A7 2.10207 -0.00007 0.00000 0.00492 0.00758 2.10965 A8 2.03491 0.00011 0.00000 0.01072 0.00547 2.04038 A9 2.14594 -0.00007 0.00000 -0.00803 -0.00558 2.14036 A10 2.10228 -0.00004 0.00000 -0.00297 -0.00056 2.10173 A11 1.48428 -0.00010 0.00000 -0.02975 -0.03015 1.45413 A12 1.76285 0.00013 0.00000 0.01878 0.01868 1.78153 A13 1.64860 -0.00017 0.00000 -0.00339 -0.00262 1.64598 A14 2.02795 0.00010 0.00000 0.00111 0.00289 2.03084 A15 2.12262 -0.00018 0.00000 0.01290 0.01096 2.13358 A16 2.11291 0.00010 0.00000 -0.01060 -0.01062 2.10229 A17 1.45179 0.00047 0.00000 0.04784 0.04659 1.49839 A18 1.76738 -0.00086 0.00000 -0.03123 -0.03071 1.73667 A19 1.55464 0.00060 0.00000 -0.01162 -0.01089 1.54375 A20 2.02892 0.00018 0.00000 -0.00164 0.00017 2.02909 A21 2.13458 -0.00033 0.00000 -0.01475 -0.01681 2.11777 A22 2.11774 0.00012 0.00000 0.01588 0.01614 2.13389 A23 2.12615 -0.00002 0.00000 -0.00204 -0.00172 2.12442 A24 2.09565 0.00007 0.00000 0.00206 0.00141 2.09706 A25 2.05731 -0.00004 0.00000 -0.00016 0.00021 2.05752 A26 2.09364 0.00022 0.00000 -0.00081 -0.00206 2.09158 A27 2.12731 -0.00013 0.00000 -0.00121 -0.00059 2.12672 A28 2.05823 -0.00007 0.00000 0.00172 0.00236 2.06059 A29 2.15747 0.00000 0.00000 0.00086 0.00086 2.15833 A30 2.15595 0.00000 0.00000 -0.00047 -0.00047 2.15548 A31 1.96974 0.00000 0.00000 -0.00039 -0.00039 1.96935 A32 2.15079 0.00000 0.00000 0.00088 0.00088 2.15166 A33 2.16099 0.00000 0.00000 -0.00116 -0.00116 2.15982 A34 1.97140 0.00000 0.00000 0.00029 0.00029 1.97170 D1 2.97335 -0.00001 0.00000 0.16526 0.16231 3.13566 D2 -0.07017 0.00012 0.00000 0.02688 0.02714 -0.04303 D3 1.17480 -0.00012 0.00000 -0.01010 -0.01216 1.16264 D4 -3.08812 -0.00004 0.00000 -0.01419 -0.01484 -3.10296 D5 -0.94407 0.00005 0.00000 -0.02209 -0.02256 -0.96663 D6 -1.89859 -0.00007 0.00000 -0.10451 -0.10685 -2.00545 D7 0.12167 0.00002 0.00000 -0.10860 -0.10953 0.01214 D8 2.26572 0.00011 0.00000 -0.11650 -0.11725 2.14847 D9 -1.05957 0.00030 0.00000 -0.00244 -0.00023 -1.05979 D10 -3.07525 0.00001 0.00000 -0.00977 -0.00828 -3.08353 D11 1.08190 -0.00016 0.00000 -0.02018 -0.01980 1.06210 D12 -0.04078 0.00016 0.00000 0.20137 0.20116 0.16038 D13 3.11172 0.00032 0.00000 0.23136 0.23097 -2.94049 D14 3.07591 0.00004 0.00000 0.22366 0.22371 -2.98356 D15 -0.05477 0.00021 0.00000 0.25365 0.25352 0.19875 D16 -1.32331 0.00004 0.00000 -0.11911 -0.11887 -1.44219 D17 -3.06580 -0.00005 0.00000 -0.12563 -0.12509 3.09229 D18 0.28571 -0.00020 0.00000 -0.14213 -0.14161 0.14410 D19 1.84244 0.00016 0.00000 -0.14068 -0.14075 1.70169 D20 0.09995 0.00006 0.00000 -0.14720 -0.14696 -0.04702 D21 -2.83172 -0.00009 0.00000 -0.16370 -0.16349 -2.99521 D22 -0.00402 0.00006 0.00000 0.00787 0.00767 0.00365 D23 -3.13703 0.00006 0.00000 0.00758 0.00738 -3.12965 D24 3.11169 -0.00006 0.00000 0.03089 0.03109 -3.14041 D25 -0.02132 -0.00006 0.00000 0.03060 0.03079 0.00948 D26 1.26896 0.00101 0.00000 -0.12996 -0.13059 1.13837 D27 3.00081 0.00026 0.00000 -0.14177 -0.14228 2.85853 D28 -0.20685 -0.00007 0.00000 -0.14964 -0.14959 -0.35644 D29 -1.88326 0.00085 0.00000 -0.15919 -0.15974 -2.04300 D30 -0.15140 0.00010 0.00000 -0.17100 -0.17143 -0.32283 D31 2.92412 -0.00024 0.00000 -0.17887 -0.17874 2.74538 D32 -3.13527 -0.00009 0.00000 -0.00441 -0.00430 -3.13956 D33 0.00265 -0.00009 0.00000 0.00030 0.00042 0.00307 D34 0.01765 0.00009 0.00000 0.02662 0.02650 0.04415 D35 -3.12762 0.00009 0.00000 0.03133 0.03122 -3.09640 D36 -1.81425 -0.00017 0.00000 -0.02150 -0.02158 -1.83583 D37 1.22834 -0.00006 0.00000 -0.02313 -0.02284 1.20550 D38 2.95195 0.00007 0.00000 0.01495 0.01523 2.96718 D39 -0.28865 0.00018 0.00000 0.01333 0.01397 -0.27468 D40 0.03041 -0.00009 0.00000 -0.00392 -0.00371 0.02671 D41 3.07300 0.00001 0.00000 -0.00555 -0.00496 3.06804 D42 -1.19844 -0.00093 0.00000 -0.02980 -0.02954 -1.22798 D43 1.84514 -0.00070 0.00000 -0.03339 -0.03288 1.81226 D44 0.22109 0.00005 0.00000 0.02126 0.02035 0.24144 D45 -3.01852 0.00028 0.00000 0.01767 0.01701 -3.00151 D46 -2.98988 -0.00031 0.00000 0.01226 0.01190 -2.97798 D47 0.05369 -0.00007 0.00000 0.00867 0.00856 0.06225 D48 0.03079 -0.00009 0.00000 0.04807 0.04803 0.07882 D49 -3.01662 -0.00031 0.00000 0.05168 0.05139 -2.96522 D50 3.07722 0.00001 0.00000 0.04639 0.04671 3.12393 D51 0.02982 -0.00021 0.00000 0.05000 0.05007 0.07989 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.542347 0.001800 NO RMS Displacement 0.142038 0.001200 NO Predicted change in Energy=-1.391109D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.196748 0.466100 -0.688177 2 8 0 -0.722781 -0.807270 -1.069170 3 8 0 -2.092324 1.461363 -1.117313 4 6 0 1.144478 0.895052 0.516943 5 6 0 1.723382 -0.429806 0.165431 6 6 0 -0.051786 0.862177 1.383583 7 1 0 -0.457936 1.831353 1.687850 8 6 0 0.935314 -1.623227 0.535841 9 1 0 1.215022 -2.556998 0.046778 10 6 0 -0.493783 -0.281958 1.964688 11 1 0 -1.274161 -0.273911 2.724636 12 6 0 -0.019182 -1.567128 1.494583 13 1 0 -0.514476 -2.461963 1.864432 14 6 0 1.655379 2.061639 0.091718 15 1 0 2.526154 2.138110 -0.542950 16 1 0 1.242565 3.024408 0.354753 17 6 0 2.924916 -0.562954 -0.417760 18 1 0 3.354406 -1.519312 -0.679097 19 1 0 3.563153 0.269859 -0.673929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.411124 0.000000 3 O 1.405973 2.650408 0.000000 4 C 2.667893 2.983338 3.669930 0.000000 5 C 3.171506 2.765941 4.447646 1.487931 0.000000 6 C 2.400001 3.041921 3.282880 1.477563 2.510843 7 H 2.838179 3.825393 3.267576 2.194405 3.491238 8 C 3.226329 2.447678 4.627549 2.527021 1.477332 9 H 3.936485 2.839360 5.332998 3.484635 2.190310 10 C 2.844546 3.087505 3.885000 2.482985 2.859197 11 H 3.492979 3.870588 4.294315 3.477096 3.944502 12 C 3.207042 2.765008 4.504628 2.893477 2.469144 13 H 3.943965 3.374525 5.174253 3.979624 3.467604 14 C 3.359852 3.903068 3.983385 1.342670 2.493463 15 H 4.083713 4.416758 4.703001 2.139532 2.782164 16 H 3.685498 4.535625 3.966305 2.137776 3.492652 17 C 4.256782 3.713451 5.455266 2.483829 1.342209 18 H 4.965375 4.157236 6.224413 3.484745 2.135531 19 H 4.763966 4.436852 5.796610 2.767496 2.139816 6 7 8 9 10 6 C 0.000000 7 H 1.094001 0.000000 8 C 2.805399 3.899024 0.000000 9 H 3.883633 4.974890 1.090572 0.000000 10 C 1.357235 2.131667 2.425474 3.431356 0.000000 11 H 2.140868 2.484610 3.390170 4.310387 1.089300 12 C 2.432057 3.432132 1.354029 2.144584 1.448415 13 H 3.390457 4.297318 2.137878 2.510789 2.182408 14 C 2.453984 2.658339 3.780738 4.639800 3.690442 15 H 3.461981 3.738363 4.224005 4.910284 4.611399 16 H 2.721963 2.468244 4.661299 5.589965 4.066798 17 C 3.759865 4.648653 2.447866 2.667536 4.176424 18 H 4.639858 5.600298 2.709036 2.486092 4.830032 19 H 4.201426 4.917867 3.457290 3.744898 4.870886 11 12 13 14 15 11 H 0.000000 12 C 2.181837 0.000000 13 H 2.470757 1.087582 0.000000 14 C 4.579220 4.235579 5.321068 0.000000 15 H 5.562136 4.935490 6.016776 1.080232 0.000000 16 H 4.777987 4.896266 5.955383 1.080058 1.799721 17 C 5.252660 3.651456 4.543573 2.959693 2.733209 18 H 5.878779 4.013510 4.725080 4.037829 3.752503 19 H 5.936795 4.572755 5.525685 2.726957 2.140767 16 17 18 19 16 H 0.000000 17 C 4.036860 0.000000 18 H 5.116064 1.080454 0.000000 19 H 3.745778 1.080068 1.801315 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 16 0 -1.558277 0.064448 -0.468434 2 8 0 -0.795511 -0.668728 -1.402197 3 8 0 -2.805424 0.703042 -0.351883 4 6 0 0.725292 0.898999 0.629969 5 6 0 1.607898 0.153329 -0.307539 6 6 0 -0.154885 0.069232 1.478479 7 1 0 -0.773621 0.603827 2.205261 8 6 0 1.366190 -1.297896 -0.441822 9 1 0 1.814252 -1.783407 -1.309502 10 6 0 -0.046763 -1.282726 1.529538 11 1 0 -0.584971 -1.872756 2.270328 12 6 0 0.699551 -1.991906 0.510721 13 1 0 0.627391 -3.076802 0.485645 14 6 0 0.709403 2.238318 0.723423 15 1 0 1.331924 2.887713 0.125381 16 1 0 0.077002 2.780458 1.410939 17 6 0 2.613986 0.739381 -0.975261 18 1 0 3.259935 0.208589 -1.659652 19 1 0 2.863976 1.786309 -0.885863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4187590 0.9460699 0.8301275 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 343.6915555807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 0.001479 0.011591 -0.006917 Ang= 1.56 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) = 0.286527053277E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-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 16 -0.008411087 0.001235210 -0.013510392 2 8 -0.003147239 -0.002659822 -0.005802761 3 8 -0.001249664 0.001069532 0.000284022 4 6 0.000350261 -0.000804313 -0.000070802 5 6 0.001805359 0.000312054 -0.000968264 6 6 0.005732933 0.004214192 0.015054592 7 1 0.000258478 0.000324047 -0.000475105 8 6 0.003979743 -0.001095049 0.005635882 9 1 -0.000388459 0.000024239 0.000868631 10 6 -0.000587058 0.000161355 0.000940856 11 1 -0.000009608 -0.000017369 -0.000006809 12 6 0.001489165 -0.002236846 -0.001908978 13 1 -0.000042423 0.000015217 0.000097082 14 6 0.000345504 -0.000228594 0.000411768 15 1 0.000102744 -0.000071935 0.000075716 16 1 -0.000073941 0.000091876 -0.000081519 17 6 -0.000236419 -0.000299262 -0.000517772 18 1 0.000045023 -0.000035204 0.000029337 19 1 0.000036687 0.000000671 -0.000055483 ------------------------------------------------------------------- Cartesian Forces: Max 0.015054592 RMS 0.003386296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015161815 RMS 0.001837931 Search for a saddle point. Step number 69 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 50 51 52 56 63 64 65 68 69 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00394 0.00114 0.00427 0.00904 0.01177 Eigenvalues --- 0.01578 0.01761 0.01920 0.01952 0.02231 Eigenvalues --- 0.02460 0.02553 0.03164 0.03527 0.04312 Eigenvalues --- 0.04422 0.04595 0.05089 0.05622 0.06649 Eigenvalues --- 0.08471 0.08619 0.09484 0.10091 0.10364 Eigenvalues --- 0.10615 0.10872 0.11918 0.13742 0.14539 Eigenvalues --- 0.16092 0.24608 0.25360 0.26565 0.26840 Eigenvalues --- 0.26923 0.27766 0.27906 0.28073 0.32200 Eigenvalues --- 0.33749 0.37422 0.40907 0.48174 0.52152 Eigenvalues --- 0.54404 0.67515 0.77333 0.794851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D6 D8 D7 D11 1 0.61886 -0.42667 -0.42465 -0.42451 0.10294 D2 D9 D10 D4 D5 1 -0.10249 0.10168 0.09369 0.09067 0.09053 RFO step: Lambda0=1.403949181D-04 Lambda=-5.70818955D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09389519 RMS(Int)= 0.00226461 Iteration 2 RMS(Cart)= 0.00359910 RMS(Int)= 0.00065551 Iteration 3 RMS(Cart)= 0.00000269 RMS(Int)= 0.00065551 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065551 Iteration 1 RMS(Cart)= 0.00005985 RMS(Int)= 0.00002191 Iteration 2 RMS(Cart)= 0.00001188 RMS(Int)= 0.00002369 Iteration 3 RMS(Cart)= 0.00000258 RMS(Int)= 0.00002451 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.00002470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66664 0.00446 0.00000 0.00878 0.00908 2.67572 R2 2.65690 0.00147 0.00000 0.00117 0.00117 2.65808 R3 4.53534 0.01516 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.00802 0.00000 0.00000 0.00000 4.62544 R5 2.81178 0.00089 0.00000 0.00067 0.00061 2.81239 R6 2.79219 0.00188 0.00000 0.00507 0.00486 2.79705 R7 2.53728 -0.00017 0.00000 -0.00015 -0.00015 2.53713 R8 2.79175 0.00067 0.00000 -0.00111 -0.00096 2.79079 R9 2.53641 0.00013 0.00000 0.00013 0.00013 2.53654 R10 2.06736 0.00006 0.00000 -0.00107 -0.00107 2.06629 R11 2.56480 0.00110 0.00000 0.00077 0.00082 2.56563 R12 2.06088 -0.00051 0.00000 0.00008 0.00008 2.06096 R13 2.55874 -0.00109 0.00000 -0.00245 -0.00278 2.55596 R14 2.05848 0.00000 0.00000 -0.00062 -0.00062 2.05786 R15 2.73711 0.00196 0.00000 0.00311 0.00283 2.73994 R16 2.05523 0.00004 0.00000 0.00012 0.00012 2.05536 R17 2.04134 0.00003 0.00000 0.00046 0.00046 2.04180 R18 2.04101 0.00009 0.00000 0.00026 0.00026 2.04127 R19 2.04176 0.00004 0.00000 0.00017 0.00017 2.04193 R20 2.04103 0.00004 0.00000 -0.00003 -0.00003 2.04100 A1 2.45014 0.00174 0.00000 0.01637 0.01375 2.46389 A2 1.79441 -0.00206 0.00000 -0.00171 -0.00243 1.79197 A3 2.03816 0.00031 0.00000 -0.01139 -0.01368 2.02449 A4 1.92976 0.00021 0.00000 0.00015 0.00038 1.93014 A5 2.01945 0.00088 0.00000 0.01377 0.01123 2.03067 A6 2.15408 -0.00077 0.00000 -0.00623 -0.00502 2.14907 A7 2.10965 -0.00011 0.00000 -0.00757 -0.00635 2.10330 A8 2.04038 -0.00061 0.00000 -0.00343 -0.00566 2.03472 A9 2.14036 0.00075 0.00000 0.00457 0.00560 2.14596 A10 2.10173 -0.00015 0.00000 -0.00040 0.00061 2.10234 A11 1.45413 0.00015 0.00000 0.02235 0.02211 1.47624 A12 1.78153 -0.00021 0.00000 -0.01334 -0.01342 1.76811 A13 1.64598 -0.00012 0.00000 0.00007 0.00057 1.64655 A14 2.03084 0.00028 0.00000 -0.00455 -0.00370 2.02714 A15 2.13358 -0.00106 0.00000 -0.00771 -0.00846 2.12512 A16 2.10229 0.00078 0.00000 0.01017 0.00999 2.11228 A17 1.49839 0.00113 0.00000 -0.03042 -0.03109 1.46730 A18 1.73667 -0.00114 0.00000 0.02076 0.02118 1.75785 A19 1.54375 0.00063 0.00000 0.00775 0.00810 1.55185 A20 2.02909 0.00029 0.00000 0.00011 0.00087 2.02997 A21 2.11777 0.00052 0.00000 0.01450 0.01368 2.13144 A22 2.13389 -0.00084 0.00000 -0.01436 -0.01429 2.11959 A23 2.12442 0.00010 0.00000 0.00136 0.00144 2.12586 A24 2.09706 -0.00014 0.00000 -0.00109 -0.00127 2.09579 A25 2.05752 0.00006 0.00000 -0.00024 -0.00013 2.05739 A26 2.09158 0.00045 0.00000 0.00260 0.00198 2.09356 A27 2.12672 -0.00015 0.00000 0.00045 0.00076 2.12748 A28 2.06059 -0.00026 0.00000 -0.00284 -0.00252 2.05807 A29 2.15833 -0.00013 0.00000 -0.00106 -0.00106 2.15727 A30 2.15548 0.00010 0.00000 0.00080 0.00080 2.15628 A31 1.96935 0.00003 0.00000 0.00026 0.00026 1.96961 A32 2.15166 -0.00002 0.00000 -0.00075 -0.00075 2.15091 A33 2.15982 0.00005 0.00000 0.00088 0.00088 2.16070 A34 1.97170 -0.00004 0.00000 -0.00013 -0.00013 1.97157 D1 3.13566 0.00025 0.00000 -0.13600 -0.13801 2.99766 D2 -0.04303 -0.00029 0.00000 -0.00965 -0.00955 -0.05257 D3 1.16264 -0.00049 0.00000 -0.00004 -0.00078 1.16186 D4 -3.10296 -0.00017 0.00000 -0.00028 -0.00036 -3.10332 D5 -0.96663 0.00057 0.00000 0.00739 0.00727 -0.95936 D6 -2.00545 -0.00083 0.00000 0.09086 0.08940 -1.91604 D7 0.01214 -0.00050 0.00000 0.09062 0.08982 0.10196 D8 2.14847 0.00023 0.00000 0.09828 0.09745 2.24592 D9 -1.05979 0.00010 0.00000 -0.01115 -0.01019 -1.06999 D10 -3.08353 -0.00036 0.00000 -0.00668 -0.00600 -3.08953 D11 1.06210 0.00047 0.00000 0.00496 0.00518 1.06728 D12 0.16038 -0.00020 0.00000 -0.13167 -0.13172 0.02865 D13 -2.94049 0.00008 0.00000 -0.15236 -0.15263 -3.09312 D14 -2.98356 -0.00040 0.00000 -0.14753 -0.14746 -3.13103 D15 0.19875 -0.00012 0.00000 -0.16823 -0.16837 0.03038 D16 -1.44219 -0.00013 0.00000 0.07759 0.07762 -1.36456 D17 3.09229 0.00004 0.00000 0.08156 0.08185 -3.10904 D18 0.14410 -0.00006 0.00000 0.09256 0.09284 0.23694 D19 1.70169 0.00007 0.00000 0.09301 0.09292 1.79461 D20 -0.04702 0.00024 0.00000 0.09699 0.09715 0.05014 D21 -2.99521 0.00014 0.00000 0.10799 0.10814 -2.88707 D22 0.00365 0.00000 0.00000 -0.00603 -0.00617 -0.00252 D23 -3.12965 0.00001 0.00000 -0.00635 -0.00649 -3.13614 D24 -3.14041 -0.00020 0.00000 -0.02266 -0.02252 3.12026 D25 0.00948 -0.00019 0.00000 -0.02298 -0.02284 -0.01336 D26 1.13837 0.00143 0.00000 0.08666 0.08606 1.22443 D27 2.85853 0.00071 0.00000 0.09497 0.09457 2.95310 D28 -0.35644 0.00006 0.00000 0.09801 0.09789 -0.25855 D29 -2.04300 0.00118 0.00000 0.10699 0.10655 -1.93645 D30 -0.32283 0.00046 0.00000 0.11530 0.11505 -0.20779 D31 2.74538 -0.00019 0.00000 0.11834 0.11837 2.86375 D32 -3.13956 -0.00019 0.00000 0.00311 0.00321 -3.13635 D33 0.00307 -0.00018 0.00000 0.00011 0.00021 0.00329 D34 0.04415 0.00011 0.00000 -0.01823 -0.01834 0.02580 D35 -3.09640 0.00012 0.00000 -0.02123 -0.02134 -3.11774 D36 -1.83583 0.00007 0.00000 0.01575 0.01577 -1.82006 D37 1.20550 0.00033 0.00000 0.01602 0.01623 1.22173 D38 2.96718 -0.00002 0.00000 -0.01058 -0.01044 2.95674 D39 -0.27468 0.00025 0.00000 -0.01031 -0.00997 -0.28465 D40 0.02671 -0.00006 0.00000 0.00255 0.00269 0.02939 D41 3.06804 0.00021 0.00000 0.00282 0.00315 3.07119 D42 -1.22798 -0.00146 0.00000 0.01931 0.01950 -1.20848 D43 1.81226 -0.00108 0.00000 0.02170 0.02204 1.83430 D44 0.24144 0.00020 0.00000 -0.01293 -0.01342 0.22801 D45 -3.00151 0.00058 0.00000 -0.01055 -0.01089 -3.01240 D46 -2.97798 -0.00044 0.00000 -0.00899 -0.00921 -2.98719 D47 0.06225 -0.00005 0.00000 -0.00661 -0.00667 0.05559 D48 0.07882 -0.00009 0.00000 -0.03010 -0.03006 0.04875 D49 -2.96522 -0.00046 0.00000 -0.03257 -0.03268 -2.99790 D50 3.12393 0.00017 0.00000 -0.02975 -0.02952 3.09441 D51 0.07989 -0.00021 0.00000 -0.03222 -0.03214 0.04776 Item Value Threshold Converged? Maximum Force 0.005035 0.000450 NO RMS Force 0.000689 0.000300 NO Maximum Displacement 0.365456 0.001800 NO RMS Displacement 0.093951 0.001200 NO Predicted change in Energy=-2.729407D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.189180 0.406413 -0.722324 2 8 0 -0.689956 -0.875497 -1.057502 3 8 0 -1.995855 1.437228 -1.237302 4 6 0 1.142123 0.899673 0.543285 5 6 0 1.707901 -0.420775 0.154422 6 6 0 -0.091441 0.870801 1.360778 7 1 0 -0.521900 1.842478 1.617960 8 6 0 0.958973 -1.615645 0.593056 9 1 0 1.268463 -2.566706 0.158151 10 6 0 -0.524455 -0.267357 1.961082 11 1 0 -1.328656 -0.258730 2.695283 12 6 0 -0.001965 -1.553576 1.542876 13 1 0 -0.468385 -2.448794 1.947862 14 6 0 1.708189 2.069040 0.204613 15 1 0 2.617718 2.147926 -0.373277 16 1 0 1.306065 3.030916 0.487297 17 6 0 2.850086 -0.550217 -0.538663 18 1 0 3.262531 -1.506289 -0.827439 19 1 0 3.451335 0.284646 -0.867320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.415932 0.000000 3 O 1.406593 2.662028 0.000000 4 C 2.698156 3.011688 3.647789 0.000000 5 C 3.137834 2.724932 4.371142 1.488255 0.000000 6 C 2.400000 3.042344 3.270727 1.480138 2.522121 7 H 2.825681 3.817556 3.238718 2.193805 3.498039 8 C 3.230093 2.447678 4.626148 2.522468 1.476823 9 H 3.956599 2.858917 5.351125 3.489996 2.190465 10 C 2.845434 3.083679 3.911558 2.479836 2.875929 11 H 3.484524 3.856389 4.334357 3.475304 3.962690 12 C 3.222137 2.774003 4.544215 2.885576 2.476830 13 H 3.975129 3.399496 5.251628 3.972255 3.473544 14 C 3.466740 4.001792 4.024705 1.342591 2.490321 15 H 4.200853 4.533206 4.747282 2.139066 2.775691 16 H 3.818042 4.650867 4.051760 2.138272 3.490910 17 C 4.155062 3.592618 5.284050 2.487958 1.342278 18 H 4.846360 4.009112 6.040108 3.487645 2.135243 19 H 4.644376 4.304927 5.580073 2.774982 2.140359 6 7 8 9 10 6 C 0.000000 7 H 1.093432 0.000000 8 C 2.806275 3.898978 0.000000 9 H 3.887429 4.977685 1.090616 0.000000 10 C 1.357671 2.137556 2.426918 3.428135 0.000000 11 H 2.141832 2.495306 3.390254 4.302187 1.088974 12 C 2.432853 3.436445 1.352558 2.134920 1.449913 13 H 3.392119 4.304268 2.137051 2.496719 2.182198 14 C 2.451767 2.649939 3.780095 4.656786 3.678129 15 H 3.460857 3.730352 4.224891 4.932612 4.599573 16 H 2.716999 2.456062 4.660706 5.607416 4.049870 17 C 3.778856 4.663294 2.447904 2.655807 4.209069 18 H 4.657035 5.613924 2.708532 2.464179 4.863338 19 H 4.226022 4.938629 3.457697 3.734532 4.910343 11 12 13 14 15 11 H 0.000000 12 C 2.182836 0.000000 13 H 2.468823 1.087647 0.000000 14 C 4.565564 4.223615 5.309164 0.000000 15 H 5.548145 4.922957 6.003462 1.080473 0.000000 16 H 4.758016 4.882905 5.942150 1.080194 1.800192 17 C 5.291999 3.670659 4.560664 2.952439 2.713176 18 H 5.919879 4.034547 4.744507 4.032876 3.738360 19 H 5.986293 4.594931 5.546274 2.715081 2.100193 16 17 18 19 16 H 0.000000 17 C 4.032507 0.000000 18 H 5.112975 1.080544 0.000000 19 H 3.738873 1.080051 1.801301 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 16 0 -1.561495 0.049335 -0.469374 2 8 0 -0.791372 -0.696408 -1.394382 3 8 0 -2.752253 0.793076 -0.383057 4 6 0 0.742501 0.885994 0.658299 5 6 0 1.571811 0.154856 -0.337987 6 6 0 -0.168649 0.063142 1.485055 7 1 0 -0.799244 0.606814 2.193832 8 6 0 1.370198 -1.305782 -0.421035 9 1 0 1.838216 -1.811022 -1.266691 10 6 0 -0.057409 -1.288786 1.541509 11 1 0 -0.608511 -1.879984 2.271329 12 6 0 0.714125 -1.996967 0.538780 13 1 0 0.669266 -3.083683 0.535391 14 6 0 0.810224 2.215119 0.835470 15 1 0 1.470466 2.860333 0.274042 16 1 0 0.215134 2.751862 1.559759 17 6 0 2.480382 0.761670 -1.117722 18 1 0 3.081554 0.236168 -1.845743 19 1 0 2.686946 1.821328 -1.086640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3770194 0.9536508 0.8448571 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 343.6518803529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.001722 -0.005865 0.003758 Ang= -0.82 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) = 0.260640286587E-02 A.U. after 16 cycles NFock= 15 Conv=0.37D-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 16 -0.007011346 -0.003159726 -0.013787767 2 8 -0.005073133 0.002324129 -0.004954951 3 8 -0.000052877 0.000023465 0.000017338 4 6 0.000051662 -0.000124109 0.000064042 5 6 -0.000285530 0.000061169 0.000113413 6 6 0.007254292 0.003023426 0.013492964 7 1 -0.000047549 0.000000157 -0.000021619 8 6 0.005257852 -0.002138833 0.004825155 9 1 0.000063941 -0.000021893 0.000023632 10 6 -0.000032095 0.000091326 0.000121054 11 1 -0.000008726 0.000000811 0.000012415 12 6 -0.000188619 -0.000123399 0.000163596 13 1 -0.000008749 -0.000023873 0.000022890 14 6 0.000025121 0.000167379 0.000134188 15 1 0.000025017 0.000025554 -0.000005018 16 1 -0.000000043 0.000001069 -0.000009330 17 6 -0.000004317 -0.000138647 -0.000186111 18 1 0.000010886 0.000002272 -0.000001945 19 1 0.000024214 0.000009722 -0.000023946 ------------------------------------------------------------------- Cartesian Forces: Max 0.013787767 RMS 0.003256844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014650835 RMS 0.001667132 Search for a saddle point. Step number 70 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 51 52 53 54 55 56 57 58 59 60 64 65 66 67 68 69 70 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00395 0.00105 0.00326 0.00889 0.01162 Eigenvalues --- 0.01578 0.01758 0.01919 0.01949 0.02229 Eigenvalues --- 0.02415 0.02549 0.02917 0.03512 0.04216 Eigenvalues --- 0.04409 0.04593 0.05112 0.05602 0.06640 Eigenvalues --- 0.08471 0.08618 0.09512 0.10090 0.10372 Eigenvalues --- 0.10617 0.10872 0.11923 0.13785 0.14615 Eigenvalues --- 0.16070 0.24615 0.25361 0.26567 0.26840 Eigenvalues --- 0.26923 0.27768 0.27907 0.28072 0.32292 Eigenvalues --- 0.33664 0.37407 0.41051 0.48225 0.52129 Eigenvalues --- 0.54344 0.67471 0.77353 0.794801000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D6 D8 D7 D2 1 0.63725 -0.42931 -0.42761 -0.42455 -0.07871 D11 D9 D4 D5 D3 1 0.07791 0.07530 0.07299 0.06994 0.06823 RFO step: Lambda0=1.165400317D-06 Lambda=-6.49533351D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04768899 RMS(Int)= 0.00049773 Iteration 2 RMS(Cart)= 0.00088671 RMS(Int)= 0.00012227 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00012227 Iteration 1 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67572 -0.00069 0.00000 -0.00128 -0.00131 2.67441 R2 2.65808 0.00004 0.00000 0.00008 0.00008 2.65816 R3 4.53534 0.01465 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.00816 0.00000 0.00000 0.00000 4.62544 R5 2.81239 0.00034 0.00000 0.00001 -0.00001 2.81238 R6 2.79705 0.00011 0.00000 -0.00053 -0.00054 2.79651 R7 2.53713 0.00016 0.00000 0.00026 0.00026 2.53739 R8 2.79079 0.00004 0.00000 -0.00041 -0.00042 2.79037 R9 2.53654 0.00015 0.00000 0.00074 0.00074 2.53727 R10 2.06629 0.00001 0.00000 0.00026 0.00026 2.06654 R11 2.56563 0.00012 0.00000 -0.00028 -0.00025 2.56537 R12 2.06096 0.00003 0.00000 0.00064 0.00064 2.06161 R13 2.55596 0.00047 0.00000 0.00089 0.00091 2.55688 R14 2.05786 0.00001 0.00000 -0.00005 -0.00005 2.05781 R15 2.73994 0.00035 0.00000 -0.00006 -0.00001 2.73993 R16 2.05536 0.00003 0.00000 -0.00004 -0.00004 2.05532 R17 2.04180 0.00003 0.00000 0.00015 0.00015 2.04195 R18 2.04127 0.00000 0.00000 -0.00004 -0.00004 2.04123 R19 2.04193 0.00000 0.00000 0.00001 0.00001 2.04194 R20 2.04100 0.00003 0.00000 0.00012 0.00012 2.04112 A1 2.46389 0.00076 0.00000 -0.00245 -0.00242 2.46146 A2 1.79197 -0.00148 0.00000 0.00114 0.00107 1.79304 A3 2.02449 0.00072 0.00000 0.00114 0.00117 2.02566 A4 1.93014 0.00046 0.00000 -0.00216 -0.00230 1.92783 A5 2.03067 0.00008 0.00000 -0.00061 -0.00121 2.02947 A6 2.14907 0.00013 0.00000 0.00258 0.00287 2.15194 A7 2.10330 -0.00021 0.00000 -0.00203 -0.00173 2.10157 A8 2.03472 0.00017 0.00000 0.00089 0.00029 2.03500 A9 2.14596 0.00006 0.00000 0.00089 0.00116 2.14712 A10 2.10234 -0.00024 0.00000 -0.00159 -0.00132 2.10102 A11 1.47624 -0.00016 0.00000 0.00505 0.00502 1.48127 A12 1.76811 0.00015 0.00000 -0.00314 -0.00314 1.76497 A13 1.64655 -0.00011 0.00000 0.00411 0.00413 1.65069 A14 2.02714 0.00009 0.00000 0.00180 0.00196 2.02910 A15 2.12512 -0.00011 0.00000 -0.00097 -0.00120 2.12391 A16 2.11228 0.00004 0.00000 -0.00207 -0.00202 2.11026 A17 1.46730 0.00043 0.00000 -0.01687 -0.01695 1.45035 A18 1.75785 -0.00087 0.00000 0.00946 0.00946 1.76731 A19 1.55185 0.00066 0.00000 0.00416 0.00422 1.55607 A20 2.02997 0.00017 0.00000 -0.00146 -0.00124 2.02873 A21 2.13144 -0.00030 0.00000 0.00411 0.00383 2.13527 A22 2.11959 0.00011 0.00000 -0.00239 -0.00234 2.11726 A23 2.12586 -0.00001 0.00000 0.00033 0.00038 2.12625 A24 2.09579 0.00006 0.00000 -0.00006 -0.00017 2.09561 A25 2.05739 -0.00004 0.00000 -0.00014 -0.00008 2.05731 A26 2.09356 0.00012 0.00000 -0.00061 -0.00073 2.09283 A27 2.12748 -0.00007 0.00000 0.00025 0.00031 2.12779 A28 2.05807 -0.00002 0.00000 0.00047 0.00053 2.05860 A29 2.15727 0.00003 0.00000 0.00034 0.00034 2.15760 A30 2.15628 -0.00001 0.00000 -0.00029 -0.00029 2.15599 A31 1.96961 -0.00002 0.00000 -0.00005 -0.00005 1.96956 A32 2.15091 0.00000 0.00000 0.00007 0.00007 2.15098 A33 2.16070 0.00002 0.00000 0.00034 0.00033 2.16104 A34 1.97157 -0.00002 0.00000 -0.00041 -0.00041 1.97116 D1 2.99766 0.00000 0.00000 -0.02194 -0.02203 2.97563 D2 -0.05257 0.00006 0.00000 -0.01929 -0.01925 -0.07182 D3 1.16186 -0.00007 0.00000 0.01613 0.01587 1.17773 D4 -3.10332 -0.00001 0.00000 0.01888 0.01878 -3.08455 D5 -0.95936 0.00004 0.00000 0.01721 0.01716 -0.94220 D6 -1.91604 -0.00006 0.00000 0.01820 0.01804 -1.89800 D7 0.10196 -0.00001 0.00000 0.02095 0.02094 0.12290 D8 2.24592 0.00004 0.00000 0.01928 0.01932 2.26524 D9 -1.06999 0.00031 0.00000 0.01104 0.01132 -1.05867 D10 -3.08953 0.00005 0.00000 0.01546 0.01562 -3.07392 D11 1.06728 -0.00012 0.00000 0.01612 0.01614 1.08342 D12 0.02865 0.00008 0.00000 -0.06803 -0.06800 -0.03934 D13 -3.09312 0.00024 0.00000 -0.07842 -0.07841 3.11166 D14 -3.13103 -0.00002 0.00000 -0.07164 -0.07163 3.08053 D15 0.03038 0.00014 0.00000 -0.08203 -0.08203 -0.05165 D16 -1.36456 0.00010 0.00000 0.03927 0.03926 -1.32530 D17 -3.10904 0.00001 0.00000 0.04036 0.04035 -3.06869 D18 0.23694 -0.00012 0.00000 0.04731 0.04731 0.28425 D19 1.79461 0.00020 0.00000 0.04273 0.04273 1.83734 D20 0.05014 0.00011 0.00000 0.04381 0.04381 0.09395 D21 -2.88707 -0.00003 0.00000 0.05077 0.05077 -2.83630 D22 -0.00252 0.00004 0.00000 -0.00370 -0.00369 -0.00621 D23 -3.13614 0.00005 0.00000 -0.00214 -0.00213 -3.13827 D24 3.12026 -0.00006 0.00000 -0.00744 -0.00745 3.11281 D25 -0.01336 -0.00006 0.00000 -0.00588 -0.00589 -0.01925 D26 1.22443 0.00109 0.00000 0.04498 0.04498 1.26941 D27 2.95310 0.00032 0.00000 0.04742 0.04741 3.00051 D28 -0.25855 -0.00002 0.00000 0.05147 0.05150 -0.20705 D29 -1.93645 0.00094 0.00000 0.05513 0.05512 -1.88133 D30 -0.20779 0.00017 0.00000 0.05756 0.05756 -0.15023 D31 2.86375 -0.00017 0.00000 0.06162 0.06164 2.92540 D32 -3.13635 -0.00008 0.00000 0.00209 0.00209 -3.13426 D33 0.00329 -0.00009 0.00000 0.00048 0.00047 0.00376 D34 0.02580 0.00008 0.00000 -0.00872 -0.00872 0.01708 D35 -3.11774 0.00007 0.00000 -0.01034 -0.01033 -3.12808 D36 -1.82006 -0.00021 0.00000 0.00312 0.00310 -1.81696 D37 1.22173 -0.00010 0.00000 0.00463 0.00461 1.22635 D38 2.95674 0.00005 0.00000 -0.00532 -0.00530 2.95144 D39 -0.28465 0.00016 0.00000 -0.00382 -0.00378 -0.28843 D40 0.02939 -0.00009 0.00000 0.00152 0.00152 0.03091 D41 3.07119 0.00001 0.00000 0.00302 0.00303 3.07422 D42 -1.20848 -0.00092 0.00000 0.00982 0.00983 -1.19864 D43 1.83430 -0.00070 0.00000 0.01112 0.01114 1.84544 D44 0.22801 0.00005 0.00000 -0.00796 -0.00800 0.22001 D45 -3.01240 0.00027 0.00000 -0.00665 -0.00669 -3.01909 D46 -2.98719 -0.00031 0.00000 -0.00365 -0.00365 -2.99084 D47 0.05559 -0.00009 0.00000 -0.00234 -0.00234 0.05325 D48 0.04875 -0.00012 0.00000 -0.01702 -0.01703 0.03173 D49 -2.99790 -0.00033 0.00000 -0.01827 -0.01828 -3.01618 D50 3.09441 -0.00002 0.00000 -0.01555 -0.01555 3.07887 D51 0.04776 -0.00023 0.00000 -0.01679 -0.01680 0.03096 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.177849 0.001800 NO RMS Displacement 0.047724 0.001200 NO Predicted change in Energy=-3.387312D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.166538 0.382282 -0.747205 2 8 0 -0.672021 -0.908362 -1.051494 3 8 0 -1.953152 1.410020 -1.298220 4 6 0 1.144376 0.904428 0.557358 5 6 0 1.697935 -0.415598 0.149947 6 6 0 -0.105820 0.874653 1.348612 7 1 0 -0.550501 1.844772 1.587394 8 6 0 0.970882 -1.611284 0.621199 9 1 0 1.297592 -2.567568 0.210143 10 6 0 -0.537580 -0.259216 1.957573 11 1 0 -1.353945 -0.248858 2.678161 12 6 0 0.005957 -1.545521 1.567410 13 1 0 -0.446629 -2.439592 1.990178 14 6 0 1.734329 2.073964 0.262302 15 1 0 2.660167 2.154773 -0.288960 16 1 0 1.337480 3.033902 0.558618 17 6 0 2.805617 -0.545256 -0.597707 18 1 0 3.206934 -1.501563 -0.901034 19 1 0 3.386510 0.289560 -0.961433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.415239 0.000000 3 O 1.406636 2.660276 0.000000 4 C 2.704597 3.028846 3.646022 0.000000 5 C 3.105914 2.702400 4.331340 1.488247 0.000000 6 C 2.400000 3.043064 3.271846 1.479851 2.520928 7 H 2.822894 3.815527 3.237778 2.194956 3.497284 8 C 3.227289 2.447678 4.621950 2.522495 1.476600 9 H 3.961069 2.867763 5.353850 3.492676 2.189719 10 C 2.850076 3.081226 3.923058 2.478638 2.879149 11 H 3.488063 3.848414 4.350004 3.474116 3.966566 12 C 3.232431 2.779259 4.559075 2.884173 2.479661 13 H 3.996812 3.412805 5.282300 3.970736 3.475940 14 C 3.506554 4.051030 4.058764 1.342727 2.492362 15 H 4.242097 4.589959 4.780792 2.139448 2.779448 16 H 3.873806 4.708715 4.112554 2.138212 3.492276 17 C 4.081751 3.525866 5.192274 2.489072 1.342668 18 H 4.764430 3.926934 5.938145 3.488530 2.135639 19 H 4.559028 4.232587 5.466337 2.777040 2.140957 6 7 8 9 10 6 C 0.000000 7 H 1.093567 0.000000 8 C 2.805049 3.897751 0.000000 9 H 3.887745 4.978053 1.090956 0.000000 10 C 1.357538 2.136344 2.426817 3.427807 0.000000 11 H 2.141913 2.493708 3.390002 4.300951 1.088947 12 C 2.432614 3.435715 1.353041 2.134262 1.449911 13 H 3.392931 4.304510 2.137648 2.495438 2.182516 14 C 2.450421 2.651197 3.780570 4.662325 3.671409 15 H 3.459918 3.731648 4.226730 4.940264 4.593456 16 H 2.714694 2.457007 4.660049 5.612440 4.039499 17 C 3.778990 4.663736 2.447121 2.648868 4.217611 18 H 4.656356 5.613248 2.707242 2.452888 4.872006 19 H 4.227885 4.941180 3.457338 3.728183 4.921406 11 12 13 14 15 11 H 0.000000 12 C 2.182759 0.000000 13 H 2.468980 1.087626 0.000000 14 C 4.557336 4.217968 5.302294 0.000000 15 H 5.540247 4.917633 5.996235 1.080553 0.000000 16 H 4.744759 4.874600 5.932246 1.080172 1.800210 17 C 5.302935 3.677820 4.567577 2.957632 2.721514 18 H 5.931401 4.042450 4.752633 4.038107 3.747316 19 H 6.000704 4.603337 5.554569 2.722375 2.111590 16 17 18 19 16 H 0.000000 17 C 4.037683 0.000000 18 H 5.118191 1.080549 0.000000 19 H 3.747064 1.080116 1.801116 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 16 0 -1.555791 0.052378 -0.464346 2 8 0 -0.798267 -0.709613 -1.385449 3 8 0 -2.734420 0.816036 -0.385060 4 6 0 0.754389 0.880946 0.672048 5 6 0 1.546566 0.157982 -0.359776 6 6 0 -0.162995 0.056895 1.490161 7 1 0 -0.796321 0.597143 2.199329 8 6 0 1.371003 -1.306834 -0.421747 9 1 0 1.845362 -1.814280 -1.262977 10 6 0 -0.049791 -1.294776 1.545647 11 1 0 -0.602164 -1.887906 2.272893 12 6 0 0.727778 -2.000337 0.545742 13 1 0 0.698917 -3.087566 0.551305 14 6 0 0.860643 2.201320 0.891684 15 1 0 1.531788 2.846912 0.343623 16 1 0 0.289788 2.729284 1.641451 17 6 0 2.393654 0.776408 -1.198076 18 1 0 2.965585 0.255961 -1.952804 19 1 0 2.573706 1.841401 -1.193311 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3573767 0.9587382 0.8546572 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 343.7278183235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.001902 -0.005682 0.000819 Ang= -0.69 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) = 0.257866638395E-02 A.U. after 15 cycles NFock= 14 Conv=0.26D-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 16 -0.007156146 -0.002770628 -0.013499513 2 8 -0.004819077 0.001601079 -0.005225447 3 8 -0.000049267 0.000104831 0.000024144 4 6 0.000067112 0.000102687 -0.000224848 5 6 0.000134022 -0.000024533 -0.000108928 6 6 0.006730668 0.003498315 0.013836863 7 1 0.000097002 0.000070049 -0.000172906 8 6 0.004902505 -0.002339535 0.005314409 9 1 -0.000018711 0.000052772 0.000002272 10 6 -0.000032856 -0.000272134 0.000050022 11 1 -0.000028992 0.000002535 -0.000013528 12 6 0.000221210 0.000080774 -0.000205481 13 1 0.000023192 0.000002878 -0.000017962 14 6 0.000132919 -0.000301338 0.000052631 15 1 -0.000052654 -0.000035442 0.000015179 16 1 -0.000012120 -0.000016919 -0.000001980 17 6 -0.000078485 0.000268039 0.000128231 18 1 -0.000017472 -0.000003506 0.000014854 19 1 -0.000042851 -0.000019924 0.000031986 ------------------------------------------------------------------- Cartesian Forces: Max 0.013836863 RMS 0.003248521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014493658 RMS 0.001659022 Search for a saddle point. Step number 71 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 53 54 55 56 57 58 59 60 65 66 67 68 70 71 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00418 0.00109 0.00136 0.00928 0.01151 Eigenvalues --- 0.01592 0.01765 0.01919 0.01943 0.02230 Eigenvalues --- 0.02431 0.02548 0.02810 0.03527 0.04177 Eigenvalues --- 0.04407 0.04595 0.05217 0.05616 0.06633 Eigenvalues --- 0.08471 0.08618 0.09561 0.10103 0.10385 Eigenvalues --- 0.10617 0.10873 0.11918 0.13776 0.14661 Eigenvalues --- 0.16163 0.24614 0.25362 0.26570 0.26840 Eigenvalues --- 0.26923 0.27769 0.27907 0.28075 0.32382 Eigenvalues --- 0.33669 0.37394 0.41258 0.48280 0.52146 Eigenvalues --- 0.54393 0.67453 0.77366 0.794801000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D8 D7 D6 D11 1 0.63267 -0.43154 -0.42766 -0.42717 0.08369 D2 D9 D10 D3 D4 1 -0.07959 0.07673 0.07327 0.07068 0.07020 RFO step: Lambda0=2.227512879D-11 Lambda=-7.14704322D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00338419 RMS(Int)= 0.00000462 Iteration 2 RMS(Cart)= 0.00000578 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000206 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67441 0.00002 0.00000 0.00082 0.00082 2.67523 R2 2.65816 0.00009 0.00000 -0.00012 -0.00012 2.65804 R3 4.53534 0.01449 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.00824 0.00000 0.00000 0.00000 4.62544 R5 2.81238 0.00014 0.00000 -0.00022 -0.00022 2.81216 R6 2.79651 0.00025 0.00000 0.00033 0.00033 2.79684 R7 2.53739 -0.00029 0.00000 -0.00032 -0.00032 2.53707 R8 2.79037 0.00020 0.00000 -0.00007 -0.00007 2.79030 R9 2.53727 -0.00024 0.00000 -0.00027 -0.00027 2.53700 R10 2.06654 -0.00002 0.00000 -0.00028 -0.00028 2.06627 R11 2.56537 0.00029 0.00000 0.00036 0.00036 2.56574 R12 2.06161 -0.00005 0.00000 -0.00028 -0.00028 2.06133 R13 2.55688 -0.00002 0.00000 -0.00028 -0.00028 2.55660 R14 2.05781 0.00001 0.00000 0.00004 0.00004 2.05785 R15 2.73993 0.00035 0.00000 0.00010 0.00010 2.74003 R16 2.05532 -0.00002 0.00000 0.00008 0.00008 2.05539 R17 2.04195 -0.00006 0.00000 -0.00013 -0.00013 2.04182 R18 2.04123 -0.00001 0.00000 0.00000 0.00000 2.04123 R19 2.04194 -0.00001 0.00000 0.00001 0.00001 2.04195 R20 2.04112 -0.00005 0.00000 -0.00014 -0.00014 2.04098 A1 2.46146 0.00084 0.00000 0.00302 0.00302 2.46448 A2 1.79304 -0.00151 0.00000 -0.00032 -0.00032 1.79272 A3 2.02566 0.00066 0.00000 -0.00299 -0.00299 2.02267 A4 1.92783 0.00040 0.00000 0.00085 0.00084 1.92868 A5 2.02947 0.00023 0.00000 0.00084 0.00084 2.03031 A6 2.15194 -0.00037 0.00000 -0.00145 -0.00145 2.15049 A7 2.10157 0.00014 0.00000 0.00055 0.00055 2.10212 A8 2.03500 0.00017 0.00000 0.00004 0.00004 2.03504 A9 2.14712 -0.00038 0.00000 -0.00126 -0.00126 2.14586 A10 2.10102 0.00021 0.00000 0.00121 0.00121 2.10223 A11 1.48127 -0.00002 0.00000 0.00305 0.00305 1.48431 A12 1.76497 0.00006 0.00000 -0.00203 -0.00202 1.76294 A13 1.65069 -0.00023 0.00000 -0.00227 -0.00227 1.64842 A14 2.02910 0.00010 0.00000 -0.00107 -0.00106 2.02804 A15 2.12391 -0.00036 0.00000 -0.00121 -0.00121 2.12270 A16 2.11026 0.00029 0.00000 0.00251 0.00250 2.11276 A17 1.45035 0.00055 0.00000 0.00144 0.00144 1.45179 A18 1.76731 -0.00088 0.00000 -0.00056 -0.00056 1.76675 A19 1.55607 0.00054 0.00000 -0.00084 -0.00084 1.55523 A20 2.02873 0.00022 0.00000 0.00021 0.00021 2.02894 A21 2.13527 -0.00039 0.00000 -0.00093 -0.00092 2.13435 A22 2.11726 0.00015 0.00000 0.00070 0.00070 2.11796 A23 2.12625 -0.00002 0.00000 -0.00013 -0.00013 2.12612 A24 2.09561 0.00005 0.00000 0.00008 0.00008 2.09569 A25 2.05731 -0.00002 0.00000 -0.00002 -0.00002 2.05729 A26 2.09283 0.00034 0.00000 0.00079 0.00079 2.09363 A27 2.12779 -0.00021 0.00000 -0.00050 -0.00050 2.12729 A28 2.05860 -0.00011 0.00000 -0.00035 -0.00035 2.05826 A29 2.15760 -0.00003 0.00000 -0.00013 -0.00013 2.15747 A30 2.15599 0.00000 0.00000 -0.00003 -0.00003 2.15596 A31 1.96956 0.00003 0.00000 0.00017 0.00017 1.96973 A32 2.15098 -0.00001 0.00000 -0.00018 -0.00018 2.15080 A33 2.16104 -0.00002 0.00000 -0.00007 -0.00007 2.16097 A34 1.97116 0.00003 0.00000 0.00025 0.00025 1.97141 D1 2.97563 -0.00006 0.00000 -0.00065 -0.00066 2.97497 D2 -0.07182 0.00013 0.00000 0.00396 0.00396 -0.06786 D3 1.17773 -0.00025 0.00000 -0.00481 -0.00481 1.17293 D4 -3.08455 -0.00015 0.00000 -0.00535 -0.00535 -3.08990 D5 -0.94220 0.00010 0.00000 -0.00383 -0.00383 -0.94604 D6 -1.89800 -0.00016 0.00000 -0.00193 -0.00193 -1.89994 D7 0.12290 -0.00007 0.00000 -0.00247 -0.00248 0.12042 D8 2.26524 0.00019 0.00000 -0.00096 -0.00096 2.26428 D9 -1.05867 0.00039 0.00000 -0.00286 -0.00286 -1.06153 D10 -3.07392 0.00004 0.00000 -0.00333 -0.00333 -3.07725 D11 1.08342 -0.00014 0.00000 -0.00381 -0.00381 1.07961 D12 -0.03934 0.00016 0.00000 0.00067 0.00067 -0.03868 D13 3.11166 0.00035 0.00000 0.00258 0.00258 3.11424 D14 3.08053 0.00000 0.00000 -0.00239 -0.00239 3.07814 D15 -0.05165 0.00019 0.00000 -0.00048 -0.00048 -0.05213 D16 -1.32530 0.00003 0.00000 0.00094 0.00094 -1.32436 D17 -3.06869 -0.00003 0.00000 0.00171 0.00171 -3.06698 D18 0.28425 -0.00023 0.00000 0.00022 0.00022 0.28446 D19 1.83734 0.00019 0.00000 0.00393 0.00393 1.84127 D20 0.09395 0.00013 0.00000 0.00471 0.00471 0.09866 D21 -2.83630 -0.00007 0.00000 0.00321 0.00321 -2.83309 D22 -0.00621 0.00009 0.00000 0.00232 0.00232 -0.00389 D23 -3.13827 0.00008 0.00000 0.00139 0.00139 -3.13687 D24 3.11281 -0.00007 0.00000 -0.00086 -0.00086 3.11195 D25 -0.01925 -0.00009 0.00000 -0.00178 -0.00178 -0.02103 D26 1.26941 0.00100 0.00000 -0.00148 -0.00148 1.26793 D27 3.00051 0.00027 0.00000 -0.00142 -0.00142 2.99908 D28 -0.20705 -0.00008 0.00000 -0.00157 -0.00157 -0.20862 D29 -1.88133 0.00081 0.00000 -0.00335 -0.00335 -1.88468 D30 -0.15023 0.00008 0.00000 -0.00330 -0.00330 -0.15353 D31 2.92540 -0.00027 0.00000 -0.00345 -0.00345 2.92195 D32 -3.13426 -0.00010 0.00000 -0.00112 -0.00112 -3.13538 D33 0.00376 -0.00010 0.00000 -0.00124 -0.00124 0.00253 D34 0.01708 0.00010 0.00000 0.00087 0.00087 0.01795 D35 -3.12808 0.00010 0.00000 0.00075 0.00075 -3.12732 D36 -1.81696 -0.00010 0.00000 0.00255 0.00255 -1.81441 D37 1.22635 0.00003 0.00000 0.00178 0.00178 1.22813 D38 2.95144 0.00008 0.00000 0.00041 0.00041 2.95185 D39 -0.28843 0.00021 0.00000 -0.00035 -0.00035 -0.28879 D40 0.03091 -0.00010 0.00000 -0.00070 -0.00070 0.03021 D41 3.07422 0.00003 0.00000 -0.00147 -0.00147 3.07275 D42 -1.19864 -0.00100 0.00000 0.00021 0.00021 -1.19843 D43 1.84544 -0.00074 0.00000 -0.00038 -0.00038 1.84506 D44 0.22001 0.00005 0.00000 0.00149 0.00149 0.22150 D45 -3.01909 0.00031 0.00000 0.00089 0.00089 -3.01820 D46 -2.99084 -0.00032 0.00000 0.00131 0.00131 -2.98953 D47 0.05325 -0.00007 0.00000 0.00071 0.00071 0.05396 D48 0.03173 -0.00009 0.00000 -0.00038 -0.00038 0.03135 D49 -3.01618 -0.00033 0.00000 0.00021 0.00021 -3.01598 D50 3.07887 0.00003 0.00000 -0.00112 -0.00112 3.07774 D51 0.03096 -0.00021 0.00000 -0.00054 -0.00054 0.03042 Item Value Threshold Converged? Maximum Force 0.000593 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.015740 0.001800 NO RMS Displacement 0.003383 0.001200 NO Predicted change in Energy=-3.565938D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.172957 0.379744 -0.745306 2 8 0 -0.674428 -0.909420 -1.051337 3 8 0 -1.961481 1.408379 -1.291741 4 6 0 1.144190 0.904165 0.555724 5 6 0 1.698085 -0.415787 0.148958 6 6 0 -0.106410 0.875653 1.346715 7 1 0 -0.550629 1.846529 1.582589 8 6 0 0.970656 -1.611442 0.619590 9 1 0 1.296667 -2.567577 0.208022 10 6 0 -0.537569 -0.258426 1.956136 11 1 0 -1.354228 -0.248230 2.676428 12 6 0 0.006361 -1.544682 1.566163 13 1 0 -0.446157 -2.438633 1.989362 14 6 0 1.737151 2.072455 0.262539 15 1 0 2.663654 2.151492 -0.287724 16 1 0 1.341859 3.033044 0.558821 17 6 0 2.807692 -0.543847 -0.595853 18 1 0 3.210737 -1.499660 -0.898459 19 1 0 3.388400 0.291777 -0.957789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.415673 0.000000 3 O 1.406575 2.662047 0.000000 4 C 2.708665 3.029703 3.648637 0.000000 5 C 3.110540 2.704293 4.335392 1.488130 0.000000 6 C 2.400000 3.042989 3.269027 1.480027 2.521634 7 H 2.820966 3.814204 3.231757 2.194291 3.497154 8 C 3.228442 2.447678 4.622762 2.522394 1.476563 9 H 3.961638 2.867173 5.354721 3.492440 2.189709 10 C 2.847590 3.080165 3.918478 2.478121 2.879028 11 H 3.483601 3.846496 4.342750 3.473829 3.966458 12 C 3.230650 2.778190 4.556379 2.883139 2.478872 13 H 3.993732 3.411224 5.278385 3.969738 3.475164 14 C 3.514221 4.053833 4.066530 1.342559 2.491139 15 H 4.250654 4.592938 4.790840 2.139159 2.777398 16 H 3.881372 4.711798 4.120215 2.138038 3.491320 17 C 4.089122 3.530760 5.200044 2.487992 1.342524 18 H 4.772042 3.932717 5.946697 3.487641 2.135411 19 H 4.567150 4.237711 5.475359 2.775287 2.140724 6 7 8 9 10 6 C 0.000000 7 H 1.093421 0.000000 8 C 2.806140 3.898620 0.000000 9 H 3.888583 4.978581 1.090809 0.000000 10 C 1.357729 2.137883 2.427293 3.428193 0.000000 11 H 2.142032 2.496051 3.390283 4.301121 1.088970 12 C 2.432878 3.436688 1.352894 2.134421 1.449963 13 H 3.393069 4.305693 2.137259 2.495442 2.182376 14 C 2.450814 2.650946 3.779696 4.661212 3.670917 15 H 3.460117 3.731313 4.224824 4.938019 4.592433 16 H 2.715252 2.457118 4.659692 5.611778 4.039618 17 C 3.778960 4.662384 2.447808 2.650452 4.217213 18 H 4.656864 5.612527 2.708308 2.455282 4.872286 19 H 4.226741 4.938292 3.457724 3.729660 4.920053 11 12 13 14 15 11 H 0.000000 12 C 2.182814 0.000000 13 H 2.468708 1.087666 0.000000 14 C 4.557309 4.216486 5.300818 0.000000 15 H 5.539697 4.915263 5.993771 1.080483 0.000000 16 H 4.745513 4.873794 5.931500 1.080171 1.800254 17 C 5.302527 3.677423 4.567393 2.954307 2.716715 18 H 5.931678 4.042823 4.753320 4.034771 3.742086 19 H 5.999305 4.602293 5.553797 2.717837 2.105418 16 17 18 19 16 H 0.000000 17 C 4.034363 0.000000 18 H 5.114858 1.080553 0.000000 19 H 3.742055 1.080040 1.801203 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 16 0 -1.558422 0.055043 -0.465078 2 8 0 -0.801627 -0.711662 -1.383530 3 8 0 -2.733601 0.823851 -0.385447 4 6 0 0.759469 0.881216 0.667035 5 6 0 1.548926 0.149345 -0.360415 6 6 0 -0.164032 0.066839 1.488262 7 1 0 -0.795515 0.615608 2.192286 8 6 0 1.364691 -1.314595 -0.416749 9 1 0 1.836096 -1.828242 -1.255682 10 6 0 -0.057715 -1.285318 1.549886 11 1 0 -0.614325 -1.872351 2.278880 12 6 0 0.717142 -1.999390 0.553848 13 1 0 0.682327 -3.086447 0.564475 14 6 0 0.876563 2.201296 0.881842 15 1 0 1.553189 2.839147 0.331600 16 1 0 0.309257 2.736820 1.628934 17 6 0 2.402240 0.760387 -1.197586 18 1 0 2.973522 0.234309 -1.948901 19 1 0 2.588327 1.824272 -1.195261 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3591586 0.9573117 0.8534353 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 343.6980873945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002239 0.000094 0.002382 Ang= 0.37 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) = 0.257512624319E-02 A.U. after 12 cycles NFock= 11 Conv=0.99D-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 16 -0.006906400 -0.003180519 -0.013533953 2 8 -0.005040915 0.002120801 -0.005134141 3 8 -0.000005737 0.000003792 -0.000005077 4 6 0.000007544 0.000008688 -0.000000443 5 6 0.000006289 -0.000003610 -0.000017359 6 6 0.006888774 0.003207124 0.013562962 7 1 0.000004217 0.000002943 -0.000005300 8 6 0.005030224 -0.002153464 0.005163311 9 1 -0.000005140 0.000000110 0.000003447 10 6 0.000003596 -0.000010903 -0.000000546 11 1 0.000000141 -0.000000128 -0.000002952 12 6 0.000018540 0.000003704 -0.000029222 13 1 0.000001084 0.000002285 -0.000000654 14 6 -0.000001866 0.000000605 0.000003039 15 1 0.000000077 0.000000015 -0.000000175 16 1 -0.000001026 -0.000000623 -0.000001141 17 6 0.000000292 -0.000000917 -0.000002089 18 1 -0.000000430 0.000000178 -0.000000325 19 1 0.000000737 -0.000000079 0.000000617 ------------------------------------------------------------------- Cartesian Forces: Max 0.013562962 RMS 0.003232367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014461558 RMS 0.001651606 Search for a saddle point. Step number 72 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 53 54 55 56 57 58 59 60 65 66 67 68 70 71 72 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00423 0.00109 0.00329 0.00939 0.01102 Eigenvalues --- 0.01573 0.01764 0.01920 0.01940 0.02225 Eigenvalues --- 0.02425 0.02531 0.02704 0.03528 0.04136 Eigenvalues --- 0.04407 0.04594 0.05229 0.05574 0.06642 Eigenvalues --- 0.08471 0.08618 0.09600 0.10110 0.10388 Eigenvalues --- 0.10618 0.10873 0.11943 0.13787 0.14677 Eigenvalues --- 0.16232 0.24615 0.25362 0.26571 0.26840 Eigenvalues --- 0.26923 0.27771 0.27907 0.28075 0.32410 Eigenvalues --- 0.33676 0.37416 0.41450 0.48334 0.52161 Eigenvalues --- 0.54494 0.67464 0.77371 0.794841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D8 D7 D6 D11 1 0.63097 -0.42603 -0.42483 -0.42142 0.09889 D2 D9 D10 D3 D4 1 -0.09260 0.09088 0.08649 0.08121 0.07780 RFO step: Lambda0=1.496577448D-09 Lambda=-3.65570552D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00074472 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67523 -0.00054 0.00000 0.00012 0.00012 2.67535 R2 2.65804 0.00001 0.00000 0.00004 0.00004 2.65808 R3 4.53534 0.01446 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.00822 0.00000 0.00000 0.00000 4.62544 R5 2.81216 0.00034 0.00000 0.00002 0.00002 2.81218 R6 2.79684 0.00015 0.00000 0.00005 0.00005 2.79689 R7 2.53707 0.00000 0.00000 -0.00001 -0.00001 2.53706 R8 2.79030 0.00014 0.00000 0.00000 0.00000 2.79030 R9 2.53700 0.00000 0.00000 0.00000 0.00000 2.53700 R10 2.06627 0.00000 0.00000 -0.00001 -0.00001 2.06625 R11 2.56574 0.00006 0.00000 -0.00001 -0.00001 2.56573 R12 2.06133 0.00000 0.00000 0.00000 0.00000 2.06133 R13 2.55660 0.00018 0.00000 -0.00007 -0.00007 2.55653 R14 2.05785 0.00000 0.00000 -0.00001 -0.00001 2.05785 R15 2.74003 0.00028 0.00000 0.00000 0.00000 2.74004 R16 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R19 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R20 2.04098 0.00000 0.00000 0.00000 0.00000 2.04098 A1 2.46448 0.00072 0.00000 -0.00029 -0.00029 2.46419 A2 1.79272 -0.00146 0.00000 -0.00001 -0.00001 1.79271 A3 2.02267 0.00073 0.00000 0.00030 0.00030 2.02297 A4 1.92868 0.00042 0.00000 -0.00005 -0.00005 1.92862 A5 2.03031 0.00014 0.00000 0.00003 0.00003 2.03033 A6 2.15049 -0.00006 0.00000 0.00001 0.00001 2.15050 A7 2.10212 -0.00008 0.00000 -0.00004 -0.00004 2.10208 A8 2.03504 0.00009 0.00000 -0.00005 -0.00005 2.03499 A9 2.14586 -0.00005 0.00000 0.00001 0.00001 2.14587 A10 2.10223 -0.00004 0.00000 0.00005 0.00005 2.10227 A11 1.48431 -0.00011 0.00000 -0.00005 -0.00005 1.48427 A12 1.76294 0.00012 0.00000 -0.00006 -0.00006 1.76288 A13 1.64842 -0.00016 0.00000 0.00009 0.00009 1.64850 A14 2.02804 0.00010 0.00000 -0.00008 -0.00008 2.02796 A15 2.12270 -0.00019 0.00000 -0.00005 -0.00005 2.12265 A16 2.11276 0.00011 0.00000 0.00013 0.00013 2.11289 A17 1.45179 0.00048 0.00000 -0.00016 -0.00016 1.45163 A18 1.76675 -0.00086 0.00000 0.00017 0.00017 1.76692 A19 1.55523 0.00060 0.00000 -0.00012 -0.00012 1.55511 A20 2.02894 0.00018 0.00000 0.00001 0.00001 2.02895 A21 2.13435 -0.00031 0.00000 0.00008 0.00008 2.13443 A22 2.11796 0.00011 0.00000 -0.00008 -0.00008 2.11788 A23 2.12612 -0.00002 0.00000 0.00001 0.00001 2.12613 A24 2.09569 0.00007 0.00000 -0.00002 -0.00002 2.09567 A25 2.05729 -0.00004 0.00000 0.00001 0.00001 2.05731 A26 2.09363 0.00023 0.00000 0.00005 0.00005 2.09368 A27 2.12729 -0.00013 0.00000 -0.00001 -0.00001 2.12728 A28 2.05826 -0.00008 0.00000 -0.00003 -0.00003 2.05822 A29 2.15747 0.00000 0.00000 0.00000 0.00000 2.15747 A30 2.15596 0.00000 0.00000 -0.00001 -0.00001 2.15595 A31 1.96973 0.00000 0.00000 0.00000 0.00000 1.96974 A32 2.15080 0.00000 0.00000 -0.00001 -0.00001 2.15079 A33 2.16097 0.00000 0.00000 0.00001 0.00001 2.16098 A34 1.97141 0.00000 0.00000 0.00000 0.00000 1.97141 D1 2.97497 -0.00001 0.00000 -0.00067 -0.00067 2.97430 D2 -0.06786 0.00011 0.00000 -0.00073 -0.00073 -0.06859 D3 1.17293 -0.00012 0.00000 0.00060 0.00060 1.17353 D4 -3.08990 -0.00003 0.00000 0.00051 0.00051 -3.08939 D5 -0.94604 0.00007 0.00000 0.00065 0.00065 -0.94538 D6 -1.89994 -0.00007 0.00000 0.00059 0.00059 -1.89935 D7 0.12042 0.00001 0.00000 0.00050 0.00050 0.12092 D8 2.26428 0.00011 0.00000 0.00064 0.00064 2.26493 D9 -1.06153 0.00030 0.00000 0.00056 0.00056 -1.06097 D10 -3.07725 0.00000 0.00000 0.00059 0.00059 -3.07666 D11 1.07961 -0.00015 0.00000 0.00068 0.00068 1.08029 D12 -0.03868 0.00015 0.00000 -0.00100 -0.00100 -0.03968 D13 3.11424 0.00032 0.00000 -0.00113 -0.00113 3.11310 D14 3.07814 0.00004 0.00000 -0.00103 -0.00103 3.07711 D15 -0.05213 0.00020 0.00000 -0.00116 -0.00116 -0.05329 D16 -1.32436 0.00003 0.00000 0.00052 0.00052 -1.32385 D17 -3.06698 -0.00005 0.00000 0.00061 0.00061 -3.06637 D18 0.28446 -0.00021 0.00000 0.00059 0.00059 0.28505 D19 1.84127 0.00015 0.00000 0.00054 0.00054 1.84181 D20 0.09866 0.00006 0.00000 0.00063 0.00063 0.09929 D21 -2.83309 -0.00009 0.00000 0.00061 0.00061 -2.83248 D22 -0.00389 0.00006 0.00000 -0.00007 -0.00007 -0.00396 D23 -3.13687 0.00006 0.00000 -0.00008 -0.00008 -3.13696 D24 3.11195 -0.00006 0.00000 -0.00009 -0.00009 3.11186 D25 -0.02103 -0.00006 0.00000 -0.00011 -0.00011 -0.02114 D26 1.26793 0.00101 0.00000 0.00062 0.00062 1.26855 D27 2.99908 0.00027 0.00000 0.00073 0.00073 2.99981 D28 -0.20862 -0.00007 0.00000 0.00088 0.00088 -0.20774 D29 -1.88468 0.00085 0.00000 0.00075 0.00075 -1.88394 D30 -0.15353 0.00011 0.00000 0.00085 0.00085 -0.15267 D31 2.92195 -0.00023 0.00000 0.00101 0.00101 2.92296 D32 -3.13538 -0.00009 0.00000 0.00005 0.00005 -3.13533 D33 0.00253 -0.00009 0.00000 0.00004 0.00004 0.00257 D34 0.01795 0.00009 0.00000 -0.00008 -0.00008 0.01787 D35 -3.12732 0.00009 0.00000 -0.00009 -0.00009 -3.12742 D36 -1.81441 -0.00016 0.00000 0.00002 0.00002 -1.81439 D37 1.22813 -0.00005 0.00000 0.00004 0.00004 1.22817 D38 2.95185 0.00007 0.00000 0.00003 0.00003 2.95188 D39 -0.28879 0.00018 0.00000 0.00005 0.00005 -0.28874 D40 0.03021 -0.00009 0.00000 0.00004 0.00004 0.03024 D41 3.07275 0.00002 0.00000 0.00006 0.00006 3.07281 D42 -1.19843 -0.00094 0.00000 0.00002 0.00002 -1.19841 D43 1.84506 -0.00071 0.00000 0.00009 0.00009 1.84515 D44 0.22150 0.00005 0.00000 -0.00025 -0.00025 0.22124 D45 -3.01820 0.00028 0.00000 -0.00019 -0.00019 -3.01839 D46 -2.98953 -0.00031 0.00000 -0.00009 -0.00009 -2.98962 D47 0.05396 -0.00007 0.00000 -0.00003 -0.00003 0.05393 D48 0.03135 -0.00009 0.00000 -0.00022 -0.00022 0.03113 D49 -3.01598 -0.00032 0.00000 -0.00028 -0.00028 -3.01625 D50 3.07774 0.00001 0.00000 -0.00020 -0.00020 3.07754 D51 0.03042 -0.00021 0.00000 -0.00026 -0.00026 0.03016 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002634 0.001800 NO RMS Displacement 0.000745 0.001200 YES Predicted change in Energy=-1.818694D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.172508 0.379523 -0.745618 2 8 0 -0.674405 -0.910034 -1.050979 3 8 0 -1.960453 1.408080 -1.293088 4 6 0 1.144202 0.904206 0.555979 5 6 0 1.697945 -0.415720 0.148881 6 6 0 -0.106615 0.875698 1.346673 7 1 0 -0.550932 1.846602 1.582222 8 6 0 0.970864 -1.611377 0.620049 9 1 0 1.297101 -2.567600 0.208861 10 6 0 -0.537763 -0.258354 1.956146 11 1 0 -1.354607 -0.248187 2.676220 12 6 0 0.006500 -1.544570 1.566497 13 1 0 -0.445830 -2.438515 1.989915 14 6 0 1.737464 2.072487 0.263380 15 1 0 2.664158 2.151550 -0.286557 16 1 0 1.342234 3.033042 0.559850 17 6 0 2.806997 -0.543716 -0.596767 18 1 0 3.209879 -1.499514 -0.899642 19 1 0 3.387362 0.291936 -0.959183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.415736 0.000000 3 O 1.406595 2.661989 0.000000 4 C 2.708615 3.030036 3.648537 0.000000 5 C 3.109991 2.704081 4.334674 1.488141 0.000000 6 C 2.400000 3.043018 3.269325 1.480052 2.521686 7 H 2.820907 3.814189 3.232098 2.194257 3.497143 8 C 3.228432 2.447678 4.622752 2.522362 1.476564 9 H 3.961759 2.867326 5.354768 3.492464 2.189717 10 C 2.847686 3.079961 3.919001 2.478109 2.879125 11 H 3.483699 3.846132 4.343464 3.473828 3.966559 12 C 3.230800 2.778029 4.556783 2.883056 2.478895 13 H 3.994063 3.411090 5.279061 3.969655 3.475180 14 C 3.514561 4.054637 4.066770 1.342555 2.491153 15 H 4.250979 4.593870 4.790916 2.139158 2.777417 16 H 3.881925 4.712691 4.120876 2.138030 3.491330 17 C 4.087907 3.529965 5.198360 2.488009 1.342524 18 H 4.770725 3.931673 5.944849 3.487653 2.135405 19 H 4.565709 4.236876 5.473244 2.775312 2.140727 6 7 8 9 10 6 C 0.000000 7 H 1.093414 0.000000 8 C 2.806152 3.898623 0.000000 9 H 3.888616 4.978606 1.090810 0.000000 10 C 1.357726 2.137950 2.427300 3.428169 0.000000 11 H 2.142031 2.496170 3.390272 4.301057 1.088965 12 C 2.432861 3.436716 1.352858 2.134342 1.449965 13 H 3.393057 4.305750 2.137221 2.495320 2.182359 14 C 2.450807 2.650872 3.779648 4.661255 3.670822 15 H 3.460118 3.731237 4.224783 4.938082 4.592347 16 H 2.715214 2.457023 4.659632 5.611811 4.039470 17 C 3.778998 4.662327 2.447840 2.650458 4.217371 18 H 4.656897 5.612471 2.708350 2.455261 4.872456 19 H 4.226775 4.938206 3.457750 3.729673 4.920221 11 12 13 14 15 11 H 0.000000 12 C 2.182821 0.000000 13 H 2.468689 1.087669 0.000000 14 C 4.557217 4.216331 5.300645 0.000000 15 H 5.539608 4.915104 5.993583 1.080483 0.000000 16 H 4.745360 4.873607 5.931289 1.080170 1.800255 17 C 5.302710 3.677526 4.567501 2.954365 2.716816 18 H 5.931875 4.042958 4.753469 4.034825 3.742185 19 H 5.999514 4.602395 5.553909 2.717938 2.105615 16 17 18 19 16 H 0.000000 17 C 4.034414 0.000000 18 H 5.114907 1.080554 0.000000 19 H 3.742148 1.080039 1.801204 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 16 0 -1.558326 0.055044 -0.464798 2 8 0 -0.801861 -0.712104 -1.383250 3 8 0 -2.733300 0.824244 -0.385569 4 6 0 0.759550 0.881082 0.667328 5 6 0 1.548487 0.149645 -0.360846 6 6 0 -0.163827 0.066430 1.488467 7 1 0 -0.795307 0.615065 2.192587 8 6 0 1.364886 -1.314383 -0.417021 9 1 0 1.836385 -1.827908 -1.255977 10 6 0 -0.057297 -1.285721 1.549794 11 1 0 -0.613784 -1.873007 2.278670 12 6 0 0.717668 -1.999425 0.553573 13 1 0 0.683227 -3.086497 0.564135 14 6 0 0.876989 2.201007 0.882878 15 1 0 1.553586 2.839042 0.332814 16 1 0 0.310005 2.736207 1.630445 17 6 0 2.400662 0.761155 -1.198833 18 1 0 2.971511 0.235382 -1.950691 19 1 0 2.586161 1.825143 -1.196700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3588260 0.9574309 0.8535906 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 343.6994114922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000093 -0.000114 -0.000045 Ang= -0.02 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) = 0.257511012245E-02 A.U. after 12 cycles NFock= 11 Conv=0.60D-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 16 -0.006899150 -0.003224183 -0.013548794 2 8 -0.005055815 0.002164641 -0.005128512 3 8 0.000000348 -0.000000194 0.000000087 4 6 0.000003295 0.000004926 0.000000411 5 6 0.000000675 0.000001658 -0.000005887 6 6 0.006900970 0.003206989 0.013547881 7 1 -0.000001445 -0.000001239 0.000002357 8 6 0.005055353 -0.002157453 0.005130405 9 1 0.000000107 -0.000000176 -0.000001074 10 6 0.000004287 0.000001509 -0.000005125 11 1 -0.000000482 -0.000000564 -0.000001448 12 6 -0.000007724 0.000004083 0.000007090 13 1 -0.000000091 0.000000607 0.000000281 14 6 -0.000000431 -0.000000362 -0.000000064 15 1 0.000000299 -0.000000133 -0.000000082 16 1 0.000000164 0.000000325 0.000000164 17 6 -0.000000297 -0.000000403 0.000002554 18 1 0.000000122 -0.000000033 -0.000000014 19 1 -0.000000184 0.000000002 -0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.013548794 RMS 0.003233861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014463829 RMS 0.001652042 Search for a saddle point. Step number 73 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 53 54 55 56 57 58 59 60 65 66 67 68 70 71 72 73 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00429 0.00090 0.00332 0.00930 0.01138 Eigenvalues --- 0.01566 0.01764 0.01921 0.01940 0.02228 Eigenvalues --- 0.02419 0.02527 0.02662 0.03509 0.04097 Eigenvalues --- 0.04406 0.04594 0.05262 0.05527 0.06658 Eigenvalues --- 0.08471 0.08618 0.09626 0.10118 0.10392 Eigenvalues --- 0.10619 0.10874 0.11966 0.13795 0.14724 Eigenvalues --- 0.16276 0.24615 0.25362 0.26571 0.26840 Eigenvalues --- 0.26924 0.27772 0.27907 0.28076 0.32423 Eigenvalues --- 0.33673 0.37429 0.41608 0.48374 0.52187 Eigenvalues --- 0.54560 0.67458 0.77375 0.794861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D7 D8 D6 D11 1 0.63113 -0.42758 -0.42492 -0.42150 0.09880 D2 D9 D10 D3 D5 1 -0.09285 0.09144 0.08592 0.08102 0.07761 RFO step: Lambda0=2.306710595D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008050 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67535 -0.00059 0.00000 -0.00004 -0.00004 2.67532 R2 2.65808 0.00000 0.00000 -0.00001 -0.00001 2.65807 R3 4.53534 0.01446 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.00822 0.00000 0.00000 0.00000 4.62544 R5 2.81218 0.00033 0.00000 0.00001 0.00001 2.81219 R6 2.79689 0.00015 0.00000 0.00000 0.00000 2.79689 R7 2.53706 0.00000 0.00000 0.00000 0.00000 2.53706 R8 2.79030 0.00014 0.00000 0.00001 0.00001 2.79032 R9 2.53700 0.00000 0.00000 0.00000 0.00000 2.53700 R10 2.06625 0.00000 0.00000 0.00000 0.00000 2.06626 R11 2.56573 0.00005 0.00000 -0.00001 -0.00001 2.56572 R12 2.06133 0.00000 0.00000 0.00000 0.00000 2.06133 R13 2.55653 0.00022 0.00000 0.00001 0.00001 2.55655 R14 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R15 2.74004 0.00027 0.00000 -0.00001 -0.00001 2.74002 R16 2.05540 0.00000 0.00000 0.00000 0.00000 2.05539 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R19 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R20 2.04098 0.00000 0.00000 0.00000 0.00000 2.04098 A1 2.46419 0.00072 0.00000 0.00005 0.00005 2.46425 A2 1.79271 -0.00145 0.00000 -0.00001 -0.00001 1.79270 A3 2.02297 0.00072 0.00000 -0.00005 -0.00005 2.02293 A4 1.92862 0.00042 0.00000 0.00001 0.00001 1.92864 A5 2.03033 0.00014 0.00000 -0.00002 -0.00002 2.03031 A6 2.15050 -0.00007 0.00000 0.00001 0.00001 2.15051 A7 2.10208 -0.00007 0.00000 0.00001 0.00001 2.10210 A8 2.03499 0.00010 0.00000 0.00001 0.00001 2.03500 A9 2.14587 -0.00005 0.00000 0.00000 0.00000 2.14587 A10 2.10227 -0.00005 0.00000 -0.00001 -0.00001 2.10226 A11 1.48427 -0.00011 0.00000 0.00007 0.00007 1.48434 A12 1.76288 0.00012 0.00000 0.00000 0.00000 1.76288 A13 1.64850 -0.00016 0.00000 -0.00005 -0.00005 1.64845 A14 2.02796 0.00010 0.00000 0.00002 0.00002 2.02798 A15 2.12265 -0.00018 0.00000 0.00001 0.00001 2.12266 A16 2.11289 0.00010 0.00000 -0.00003 -0.00003 2.11286 A17 1.45163 0.00048 0.00000 -0.00001 -0.00001 1.45163 A18 1.76692 -0.00086 0.00000 0.00000 0.00000 1.76692 A19 1.55511 0.00060 0.00000 -0.00001 -0.00001 1.55510 A20 2.02895 0.00018 0.00000 -0.00001 -0.00001 2.02894 A21 2.13443 -0.00031 0.00000 0.00000 0.00000 2.13443 A22 2.11788 0.00011 0.00000 0.00001 0.00001 2.11788 A23 2.12613 -0.00002 0.00000 -0.00001 -0.00001 2.12613 A24 2.09567 0.00007 0.00000 0.00002 0.00002 2.09568 A25 2.05731 -0.00004 0.00000 -0.00001 -0.00001 2.05729 A26 2.09368 0.00022 0.00000 -0.00002 -0.00002 2.09366 A27 2.12728 -0.00013 0.00000 0.00001 0.00001 2.12729 A28 2.05822 -0.00007 0.00000 0.00001 0.00001 2.05823 A29 2.15747 0.00000 0.00000 0.00000 0.00000 2.15747 A30 2.15595 0.00000 0.00000 0.00000 0.00000 2.15595 A31 1.96974 0.00000 0.00000 0.00000 0.00000 1.96974 A32 2.15079 0.00000 0.00000 0.00000 0.00000 2.15079 A33 2.16098 0.00000 0.00000 0.00000 0.00000 2.16098 A34 1.97141 0.00000 0.00000 0.00000 0.00000 1.97141 D1 2.97430 -0.00001 0.00000 0.00006 0.00006 2.97436 D2 -0.06859 0.00011 0.00000 0.00004 0.00004 -0.06855 D3 1.17353 -0.00012 0.00000 -0.00003 -0.00003 1.17349 D4 -3.08939 -0.00003 0.00000 0.00000 0.00000 -3.08939 D5 -0.94538 0.00006 0.00000 -0.00004 -0.00004 -0.94543 D6 -1.89935 -0.00007 0.00000 -0.00005 -0.00005 -1.89940 D7 0.12092 0.00002 0.00000 -0.00001 -0.00001 0.12091 D8 2.26493 0.00011 0.00000 -0.00006 -0.00006 2.26486 D9 -1.06097 0.00030 0.00000 -0.00003 -0.00003 -1.06100 D10 -3.07666 0.00001 0.00000 -0.00002 -0.00002 -3.07668 D11 1.08029 -0.00015 0.00000 -0.00002 -0.00002 1.08027 D12 -0.03968 0.00016 0.00000 -0.00011 -0.00011 -0.03979 D13 3.11310 0.00032 0.00000 -0.00006 -0.00006 3.11304 D14 3.07711 0.00004 0.00000 -0.00014 -0.00014 3.07697 D15 -0.05329 0.00020 0.00000 -0.00009 -0.00009 -0.05338 D16 -1.32385 0.00004 0.00000 0.00009 0.00009 -1.32376 D17 -3.06637 -0.00005 0.00000 0.00006 0.00006 -3.06631 D18 0.28505 -0.00020 0.00000 0.00008 0.00008 0.28513 D19 1.84181 0.00015 0.00000 0.00012 0.00012 1.84193 D20 0.09929 0.00006 0.00000 0.00009 0.00009 0.09938 D21 -2.83248 -0.00009 0.00000 0.00011 0.00011 -2.83237 D22 -0.00396 0.00006 0.00000 0.00002 0.00002 -0.00394 D23 -3.13696 0.00006 0.00000 0.00002 0.00002 -3.13693 D24 3.11186 -0.00006 0.00000 -0.00002 -0.00002 3.11184 D25 -0.02114 -0.00006 0.00000 -0.00001 -0.00001 -0.02115 D26 1.26855 0.00101 0.00000 0.00005 0.00005 1.26860 D27 2.99981 0.00027 0.00000 0.00005 0.00005 2.99987 D28 -0.20774 -0.00007 0.00000 0.00007 0.00007 -0.20767 D29 -1.88394 0.00085 0.00000 0.00000 0.00000 -1.88394 D30 -0.15267 0.00011 0.00000 0.00000 0.00000 -0.15267 D31 2.92296 -0.00023 0.00000 0.00002 0.00002 2.92297 D32 -3.13533 -0.00009 0.00000 -0.00004 -0.00004 -3.13537 D33 0.00257 -0.00009 0.00000 -0.00006 -0.00006 0.00251 D34 0.01787 0.00009 0.00000 0.00002 0.00002 0.01789 D35 -3.12742 0.00008 0.00000 0.00000 0.00000 -3.12742 D36 -1.81439 -0.00016 0.00000 0.00009 0.00009 -1.81430 D37 1.22817 -0.00005 0.00000 0.00006 0.00006 1.22823 D38 2.95188 0.00007 0.00000 0.00003 0.00003 2.95191 D39 -0.28874 0.00018 0.00000 0.00000 0.00000 -0.28874 D40 0.03024 -0.00009 0.00000 0.00005 0.00005 0.03029 D41 3.07281 0.00002 0.00000 0.00002 0.00002 3.07282 D42 -1.19841 -0.00094 0.00000 0.00003 0.00003 -1.19838 D43 1.84515 -0.00070 0.00000 0.00002 0.00002 1.84517 D44 0.22124 0.00005 0.00000 0.00002 0.00002 0.22126 D45 -3.01839 0.00028 0.00000 0.00001 0.00001 -3.01838 D46 -2.98962 -0.00031 0.00000 0.00003 0.00003 -2.98959 D47 0.05393 -0.00007 0.00000 0.00003 0.00003 0.05396 D48 0.03113 -0.00009 0.00000 -0.00006 -0.00006 0.03107 D49 -3.01625 -0.00031 0.00000 -0.00005 -0.00005 -3.01631 D50 3.07754 0.00001 0.00000 -0.00009 -0.00009 3.07746 D51 0.03016 -0.00021 0.00000 -0.00008 -0.00008 0.03008 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000268 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-1.223462D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4157 -DE/DX = -0.0006 ! ! R2 R(1,3) 1.4066 -DE/DX = 0.0 ! ! R3 R(1,6) 2.4 -DE/DX = 0.0145 ! ! R4 R(2,8) 2.4477 -DE/DX = 0.0082 ! ! R5 R(4,5) 1.4881 -DE/DX = 0.0003 ! ! R6 R(4,6) 1.4801 -DE/DX = 0.0001 ! ! R7 R(4,14) 1.3426 -DE/DX = 0.0 ! ! R8 R(5,8) 1.4766 -DE/DX = 0.0001 ! ! R9 R(5,17) 1.3425 -DE/DX = 0.0 ! ! R10 R(6,7) 1.0934 -DE/DX = 0.0 ! ! R11 R(6,10) 1.3577 -DE/DX = 0.0001 ! ! R12 R(8,9) 1.0908 -DE/DX = 0.0 ! ! R13 R(8,12) 1.3529 -DE/DX = 0.0002 ! ! R14 R(10,11) 1.089 -DE/DX = 0.0 ! ! R15 R(10,12) 1.45 -DE/DX = 0.0003 ! ! R16 R(12,13) 1.0877 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0805 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0802 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0806 -DE/DX = 0.0 ! ! R20 R(17,19) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,3) 141.1879 -DE/DX = 0.0007 ! ! A2 A(2,1,6) 102.7145 -DE/DX = -0.0015 ! ! A3 A(3,1,6) 115.9079 -DE/DX = 0.0007 ! ! A4 A(1,2,8) 110.5019 -DE/DX = 0.0004 ! ! A5 A(5,4,6) 116.3295 -DE/DX = 0.0001 ! ! A6 A(5,4,14) 123.2148 -DE/DX = -0.0001 ! ! A7 A(6,4,14) 120.4404 -DE/DX = -0.0001 ! ! A8 A(4,5,8) 116.5963 -DE/DX = 0.0001 ! ! A9 A(4,5,17) 122.9491 -DE/DX = -0.0001 ! ! A10 A(8,5,17) 120.4514 -DE/DX = 0.0 ! ! A11 A(1,6,4) 85.0422 -DE/DX = -0.0001 ! ! A12 A(1,6,7) 101.0058 -DE/DX = 0.0001 ! ! A13 A(1,6,10) 94.4521 -DE/DX = -0.0002 ! ! A14 A(4,6,7) 116.1935 -DE/DX = 0.0001 ! ! A15 A(4,6,10) 121.6191 -DE/DX = -0.0002 ! ! A16 A(7,6,10) 121.0597 -DE/DX = 0.0001 ! ! A17 A(2,8,5) 83.1724 -DE/DX = 0.0005 ! ! A18 A(2,8,9) 101.2369 -DE/DX = -0.0009 ! ! A19 A(2,8,12) 89.101 -DE/DX = 0.0006 ! ! A20 A(5,8,9) 116.2501 -DE/DX = 0.0002 ! ! A21 A(5,8,12) 122.2937 -DE/DX = -0.0003 ! ! A22 A(9,8,12) 121.3455 -DE/DX = 0.0001 ! ! A23 A(6,10,11) 121.8184 -DE/DX = 0.0 ! ! A24 A(6,10,12) 120.0729 -DE/DX = 0.0001 ! ! A25 A(11,10,12) 117.8749 -DE/DX = 0.0 ! ! A26 A(8,12,10) 119.9589 -DE/DX = 0.0002 ! ! A27 A(8,12,13) 121.8842 -DE/DX = -0.0001 ! ! A28 A(10,12,13) 117.9276 -DE/DX = -0.0001 ! ! A29 A(4,14,15) 123.6141 -DE/DX = 0.0 ! ! A30 A(4,14,16) 123.5267 -DE/DX = 0.0 ! ! A31 A(15,14,16) 112.8576 -DE/DX = 0.0 ! ! A32 A(5,17,18) 123.2312 -DE/DX = 0.0 ! ! A33 A(5,17,19) 123.8149 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.9536 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) 170.4148 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -3.93 -DE/DX = 0.0001 ! ! D3 D(2,1,6,4) 67.2381 -DE/DX = -0.0001 ! ! D4 D(2,1,6,7) -177.009 -DE/DX = 0.0 ! ! D5 D(2,1,6,10) -54.1665 -DE/DX = 0.0001 ! ! D6 D(3,1,6,4) -108.8247 -DE/DX = -0.0001 ! ! D7 D(3,1,6,7) 6.9282 -DE/DX = 0.0 ! ! D8 D(3,1,6,10) 129.7707 -DE/DX = 0.0001 ! ! D9 D(1,2,8,5) -60.7889 -DE/DX = 0.0003 ! ! D10 D(1,2,8,9) -176.2799 -DE/DX = 0.0 ! ! D11 D(1,2,8,12) 61.8961 -DE/DX = -0.0002 ! ! D12 D(6,4,5,8) -2.2736 -DE/DX = 0.0002 ! ! D13 D(6,4,5,17) 178.3677 -DE/DX = 0.0003 ! ! D14 D(14,4,5,8) 176.3056 -DE/DX = 0.0 ! ! D15 D(14,4,5,17) -3.0531 -DE/DX = 0.0002 ! ! D16 D(5,4,6,1) -75.8509 -DE/DX = 0.0 ! ! D17 D(5,4,6,7) -175.6901 -DE/DX = 0.0 ! ! D18 D(5,4,6,10) 16.3323 -DE/DX = -0.0002 ! ! D19 D(14,4,6,1) 105.5279 -DE/DX = 0.0002 ! ! D20 D(14,4,6,7) 5.6887 -DE/DX = 0.0001 ! ! D21 D(14,4,6,10) -162.289 -DE/DX = -0.0001 ! ! D22 D(5,4,14,15) -0.2267 -DE/DX = 0.0001 ! ! D23 D(5,4,14,16) -179.7343 -DE/DX = 0.0001 ! ! D24 D(6,4,14,15) 178.2963 -DE/DX = -0.0001 ! ! D25 D(6,4,14,16) -1.2113 -DE/DX = -0.0001 ! ! D26 D(4,5,8,2) 72.6825 -DE/DX = 0.001 ! ! D27 D(4,5,8,9) 171.8766 -DE/DX = 0.0003 ! ! D28 D(4,5,8,12) -11.9027 -DE/DX = -0.0001 ! ! D29 D(17,5,8,2) -107.9416 -DE/DX = 0.0008 ! ! D30 D(17,5,8,9) -8.7476 -DE/DX = 0.0001 ! ! D31 D(17,5,8,12) 167.4732 -DE/DX = -0.0002 ! ! D32 D(4,5,17,18) -179.6412 -DE/DX = -0.0001 ! ! D33 D(4,5,17,19) 0.1471 -DE/DX = -0.0001 ! ! D34 D(8,5,17,18) 1.0239 -DE/DX = 0.0001 ! ! D35 D(8,5,17,19) -179.1878 -DE/DX = 0.0001 ! ! D36 D(1,6,10,11) -103.957 -DE/DX = -0.0002 ! ! D37 D(1,6,10,12) 70.3691 -DE/DX = -0.0001 ! ! D38 D(4,6,10,11) 169.1303 -DE/DX = 0.0001 ! ! D39 D(4,6,10,12) -16.5436 -DE/DX = 0.0002 ! ! D40 D(7,6,10,11) 1.7328 -DE/DX = -0.0001 ! ! D41 D(7,6,10,12) 176.0588 -DE/DX = 0.0 ! ! D42 D(2,8,12,10) -68.6637 -DE/DX = -0.0009 ! ! D43 D(2,8,12,13) 105.7191 -DE/DX = -0.0007 ! ! D44 D(5,8,12,10) 12.6764 -DE/DX = 0.0 ! ! D45 D(5,8,12,13) -172.9408 -DE/DX = 0.0003 ! ! D46 D(9,8,12,10) -171.2927 -DE/DX = -0.0003 ! ! D47 D(9,8,12,13) 3.0901 -DE/DX = -0.0001 ! ! D48 D(6,10,12,8) 1.7837 -DE/DX = -0.0001 ! ! D49 D(6,10,12,13) -172.8186 -DE/DX = -0.0003 ! ! D50 D(11,10,12,8) 176.3303 -DE/DX = 0.0 ! ! D51 D(11,10,12,13) 1.728 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.172508 0.379523 -0.745618 2 8 0 -0.674405 -0.910034 -1.050979 3 8 0 -1.960453 1.408080 -1.293088 4 6 0 1.144202 0.904206 0.555979 5 6 0 1.697945 -0.415720 0.148881 6 6 0 -0.106615 0.875698 1.346673 7 1 0 -0.550932 1.846602 1.582222 8 6 0 0.970864 -1.611377 0.620049 9 1 0 1.297101 -2.567600 0.208861 10 6 0 -0.537763 -0.258354 1.956146 11 1 0 -1.354607 -0.248187 2.676220 12 6 0 0.006500 -1.544570 1.566497 13 1 0 -0.445830 -2.438515 1.989915 14 6 0 1.737464 2.072487 0.263380 15 1 0 2.664158 2.151550 -0.286557 16 1 0 1.342234 3.033042 0.559850 17 6 0 2.806997 -0.543716 -0.596767 18 1 0 3.209879 -1.499514 -0.899642 19 1 0 3.387362 0.291936 -0.959183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.415736 0.000000 3 O 1.406595 2.661989 0.000000 4 C 2.708615 3.030036 3.648537 0.000000 5 C 3.109991 2.704081 4.334674 1.488141 0.000000 6 C 2.400000 3.043018 3.269325 1.480052 2.521686 7 H 2.820907 3.814189 3.232098 2.194257 3.497143 8 C 3.228432 2.447678 4.622752 2.522362 1.476564 9 H 3.961759 2.867326 5.354768 3.492464 2.189717 10 C 2.847686 3.079961 3.919001 2.478109 2.879125 11 H 3.483699 3.846132 4.343464 3.473828 3.966559 12 C 3.230800 2.778029 4.556783 2.883056 2.478895 13 H 3.994063 3.411090 5.279061 3.969655 3.475180 14 C 3.514561 4.054637 4.066770 1.342555 2.491153 15 H 4.250979 4.593870 4.790916 2.139158 2.777417 16 H 3.881925 4.712691 4.120876 2.138030 3.491330 17 C 4.087907 3.529965 5.198360 2.488009 1.342524 18 H 4.770725 3.931673 5.944849 3.487653 2.135405 19 H 4.565709 4.236876 5.473244 2.775312 2.140727 6 7 8 9 10 6 C 0.000000 7 H 1.093414 0.000000 8 C 2.806152 3.898623 0.000000 9 H 3.888616 4.978606 1.090810 0.000000 10 C 1.357726 2.137950 2.427300 3.428169 0.000000 11 H 2.142031 2.496170 3.390272 4.301057 1.088965 12 C 2.432861 3.436716 1.352858 2.134342 1.449965 13 H 3.393057 4.305750 2.137221 2.495320 2.182359 14 C 2.450807 2.650872 3.779648 4.661255 3.670822 15 H 3.460118 3.731237 4.224783 4.938082 4.592347 16 H 2.715214 2.457023 4.659632 5.611811 4.039470 17 C 3.778998 4.662327 2.447840 2.650458 4.217371 18 H 4.656897 5.612471 2.708350 2.455261 4.872456 19 H 4.226775 4.938206 3.457750 3.729673 4.920221 11 12 13 14 15 11 H 0.000000 12 C 2.182821 0.000000 13 H 2.468689 1.087669 0.000000 14 C 4.557217 4.216331 5.300645 0.000000 15 H 5.539608 4.915104 5.993583 1.080483 0.000000 16 H 4.745360 4.873607 5.931289 1.080170 1.800255 17 C 5.302710 3.677526 4.567501 2.954365 2.716816 18 H 5.931875 4.042958 4.753469 4.034825 3.742185 19 H 5.999514 4.602395 5.553909 2.717938 2.105615 16 17 18 19 16 H 0.000000 17 C 4.034414 0.000000 18 H 5.114907 1.080554 0.000000 19 H 3.742148 1.080039 1.801204 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 16 0 -1.558326 0.055044 -0.464798 2 8 0 -0.801861 -0.712104 -1.383250 3 8 0 -2.733300 0.824244 -0.385569 4 6 0 0.759550 0.881082 0.667328 5 6 0 1.548487 0.149645 -0.360846 6 6 0 -0.163827 0.066430 1.488467 7 1 0 -0.795307 0.615065 2.192587 8 6 0 1.364886 -1.314383 -0.417021 9 1 0 1.836385 -1.827908 -1.255977 10 6 0 -0.057297 -1.285721 1.549794 11 1 0 -0.613784 -1.873007 2.278670 12 6 0 0.717668 -1.999425 0.553573 13 1 0 0.683227 -3.086497 0.564135 14 6 0 0.876989 2.201007 0.882878 15 1 0 1.553586 2.839042 0.332814 16 1 0 0.310005 2.736207 1.630445 17 6 0 2.400662 0.761155 -1.198833 18 1 0 2.971511 0.235382 -1.950691 19 1 0 2.586161 1.825143 -1.196700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3588260 0.9574309 0.8535906 ********************************************************************** 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 -- -1.17209 -1.11851 -1.09016 -1.01717 -0.99483 Alpha occ. eigenvalues -- -0.90594 -0.84353 -0.77150 -0.73506 -0.72072 Alpha occ. eigenvalues -- -0.63322 -0.60936 -0.59816 -0.56794 -0.55361 Alpha occ. eigenvalues -- -0.53572 -0.52990 -0.52795 -0.51173 -0.49099 Alpha occ. eigenvalues -- -0.47795 -0.45378 -0.43533 -0.43447 -0.42920 Alpha occ. eigenvalues -- -0.40528 -0.39465 -0.34098 -0.31487 Alpha virt. eigenvalues -- -0.03372 -0.00994 0.01482 0.03286 0.04203 Alpha virt. eigenvalues -- 0.08838 0.12353 0.13387 0.13666 0.15006 Alpha virt. eigenvalues -- 0.16319 0.18106 0.19190 0.19456 0.20474 Alpha virt. eigenvalues -- 0.20858 0.21238 0.21605 0.21865 0.22138 Alpha virt. eigenvalues -- 0.22344 0.22526 0.23470 0.31913 0.32471 Alpha virt. eigenvalues -- 0.32602 0.34115 0.36353 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.851806 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.583773 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.585190 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.949852 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.959050 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.220164 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 0.840052 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.070338 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849269 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.114614 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854036 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.198421 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845818 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.368943 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.837874 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839279 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.348633 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840351 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.842537 Mulliken charges: 1 1 S 1.148194 2 O -0.583773 3 O -0.585190 4 C 0.050148 5 C 0.040950 6 C -0.220164 7 H 0.159948 8 C -0.070338 9 H 0.150731 10 C -0.114614 11 H 0.145964 12 C -0.198421 13 H 0.154182 14 C -0.368943 15 H 0.162126 16 H 0.160721 17 C -0.348633 18 H 0.159649 19 H 0.157463 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.148194 2 O -0.583773 3 O -0.585190 4 C 0.050148 5 C 0.040950 6 C -0.060216 8 C 0.080393 10 C 0.031350 12 C -0.044240 14 C -0.046096 17 C -0.031521 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3555 Y= -0.3743 Z= 1.5210 Tot= 2.0714 N-N= 3.436994114922D+02 E-N=-6.156702801859D+02 KE=-3.449415912578D+01 1|1| IMPERIAL COLLEGE-CHWS-138|FTS|RPM6|ZDO|C8H8O2S1|SMW415|13-Mar-201 8|0||# opt=(calcfc,ts,modredundant,noeigen) freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|S,-1.1725082636,0.3 795228679,-0.7456180804|O,-0.6744052239,-0.9100342903,-1.0509792437|O, -1.9604526952,1.4080798514,-1.2930883264|C,1.1442021264,0.9042061806,0 .5559790585|C,1.6979449758,-0.4157199491,0.1488809531|C,-0.1066150473, 0.8756978717,1.3466729974|H,-0.5509318236,1.8466015158,1.5822219321|C, 0.9708644364,-1.6113772259,0.6200490043|H,1.2971011461,-2.5675998253,0 .2088613779|C,-0.5377633042,-0.2583543644,1.9561459044|H,-1.3546073377 ,-0.2481873348,2.6762202557|C,0.0065000023,-1.5445695247,1.5664968283| H,-0.4458300979,-2.4385148476,1.9899150168|C,1.7374636738,2.0724869293 ,0.2633797906|H,2.6641578142,2.1515495917,-0.2865566483|H,1.3422337679 ,3.0330419614,0.5598502475|C,2.8069965166,-0.5437161988,-0.5967672302| H,3.2098788981,-1.4995138209,-0.8996421286|H,3.3873623257,0.2919359019 ,-0.9591825188||Version=EM64W-G09RevD.01|State=1-A|HF=0.0025751|RMSD=5 .992e-009|RMSF=3.234e-003|Dipole=0.3654852,-0.0055526,0.7283785|PG=C01 [X(C8H8O2S1)]||@ IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE. Job cpu time: 0 days 0 hours 2 minutes 19.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 18:07:06 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-1.1725082636,0.3795228679,-0.7456180804 O,0,-0.6744052239,-0.9100342903,-1.0509792437 O,0,-1.9604526952,1.4080798514,-1.2930883264 C,0,1.1442021264,0.9042061806,0.5559790585 C,0,1.6979449758,-0.4157199491,0.1488809531 C,0,-0.1066150473,0.8756978717,1.3466729974 H,0,-0.5509318236,1.8466015158,1.5822219321 C,0,0.9708644364,-1.6113772259,0.6200490043 H,0,1.2971011461,-2.5675998253,0.2088613779 C,0,-0.5377633042,-0.2583543644,1.9561459044 H,0,-1.3546073377,-0.2481873348,2.6762202557 C,0,0.0065000023,-1.5445695247,1.5664968283 H,0,-0.4458300979,-2.4385148476,1.9899150168 C,0,1.7374636738,2.0724869293,0.2633797906 H,0,2.6641578142,2.1515495917,-0.2865566483 H,0,1.3422337679,3.0330419614,0.5598502475 C,0,2.8069965166,-0.5437161988,-0.5967672302 H,0,3.2098788981,-1.4995138209,-0.8996421286 H,0,3.3873623257,0.2919359019,-0.9591825188 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4157 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4066 calculate D2E/DX2 analytically ! ! R3 R(1,6) 2.4 frozen, calculate D2E/DX2 analyt! ! R4 R(2,8) 2.4477 frozen, calculate D2E/DX2 analyt! ! R5 R(4,5) 1.4881 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4801 calculate D2E/DX2 analytically ! ! R7 R(4,14) 1.3426 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.4766 calculate D2E/DX2 analytically ! ! R9 R(5,17) 1.3425 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.0934 calculate D2E/DX2 analytically ! ! R11 R(6,10) 1.3577 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0908 calculate D2E/DX2 analytically ! ! R13 R(8,12) 1.3529 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.089 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.45 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0877 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0805 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0802 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0806 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.08 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 141.1879 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 102.7145 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 115.9079 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 110.5019 calculate D2E/DX2 analytically ! ! A5 A(5,4,6) 116.3295 calculate D2E/DX2 analytically ! ! A6 A(5,4,14) 123.2148 calculate D2E/DX2 analytically ! ! A7 A(6,4,14) 120.4404 calculate D2E/DX2 analytically ! ! A8 A(4,5,8) 116.5963 calculate D2E/DX2 analytically ! ! A9 A(4,5,17) 122.9491 calculate D2E/DX2 analytically ! ! A10 A(8,5,17) 120.4514 calculate D2E/DX2 analytically ! ! A11 A(1,6,4) 85.0422 calculate D2E/DX2 analytically ! ! A12 A(1,6,7) 101.0058 calculate D2E/DX2 analytically ! ! A13 A(1,6,10) 94.4521 calculate D2E/DX2 analytically ! ! A14 A(4,6,7) 116.1935 calculate D2E/DX2 analytically ! ! A15 A(4,6,10) 121.6191 calculate D2E/DX2 analytically ! ! A16 A(7,6,10) 121.0597 calculate D2E/DX2 analytically ! ! A17 A(2,8,5) 83.1724 calculate D2E/DX2 analytically ! ! A18 A(2,8,9) 101.2369 calculate D2E/DX2 analytically ! ! A19 A(2,8,12) 89.101 calculate D2E/DX2 analytically ! ! A20 A(5,8,9) 116.2501 calculate D2E/DX2 analytically ! ! A21 A(5,8,12) 122.2937 calculate D2E/DX2 analytically ! ! A22 A(9,8,12) 121.3455 calculate D2E/DX2 analytically ! ! A23 A(6,10,11) 121.8184 calculate D2E/DX2 analytically ! ! A24 A(6,10,12) 120.0729 calculate D2E/DX2 analytically ! ! A25 A(11,10,12) 117.8749 calculate D2E/DX2 analytically ! ! A26 A(8,12,10) 119.9589 calculate D2E/DX2 analytically ! ! A27 A(8,12,13) 121.8842 calculate D2E/DX2 analytically ! ! A28 A(10,12,13) 117.9276 calculate D2E/DX2 analytically ! ! A29 A(4,14,15) 123.6141 calculate D2E/DX2 analytically ! ! A30 A(4,14,16) 123.5267 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 112.8576 calculate D2E/DX2 analytically ! ! A32 A(5,17,18) 123.2312 calculate D2E/DX2 analytically ! ! A33 A(5,17,19) 123.8149 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 112.9536 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,8) 170.4148 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -3.93 calculate D2E/DX2 analytically ! ! D3 D(2,1,6,4) 67.2381 calculate D2E/DX2 analytically ! ! D4 D(2,1,6,7) -177.009 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,10) -54.1665 calculate D2E/DX2 analytically ! ! D6 D(3,1,6,4) -108.8247 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 6.9282 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,10) 129.7707 calculate D2E/DX2 analytically ! ! D9 D(1,2,8,5) -60.7889 calculate D2E/DX2 analytically ! ! D10 D(1,2,8,9) -176.2799 calculate D2E/DX2 analytically ! ! D11 D(1,2,8,12) 61.8961 calculate D2E/DX2 analytically ! ! D12 D(6,4,5,8) -2.2736 calculate D2E/DX2 analytically ! ! D13 D(6,4,5,17) 178.3677 calculate D2E/DX2 analytically ! ! D14 D(14,4,5,8) 176.3056 calculate D2E/DX2 analytically ! ! D15 D(14,4,5,17) -3.0531 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,1) -75.8509 calculate D2E/DX2 analytically ! ! D17 D(5,4,6,7) -175.6901 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,10) 16.3323 calculate D2E/DX2 analytically ! ! D19 D(14,4,6,1) 105.5279 calculate D2E/DX2 analytically ! ! D20 D(14,4,6,7) 5.6887 calculate D2E/DX2 analytically ! ! D21 D(14,4,6,10) -162.289 calculate D2E/DX2 analytically ! ! D22 D(5,4,14,15) -0.2267 calculate D2E/DX2 analytically ! ! D23 D(5,4,14,16) -179.7343 calculate D2E/DX2 analytically ! ! D24 D(6,4,14,15) 178.2963 calculate D2E/DX2 analytically ! ! D25 D(6,4,14,16) -1.2113 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,2) 72.6825 calculate D2E/DX2 analytically ! ! D27 D(4,5,8,9) 171.8766 calculate D2E/DX2 analytically ! ! D28 D(4,5,8,12) -11.9027 calculate D2E/DX2 analytically ! ! D29 D(17,5,8,2) -107.9416 calculate D2E/DX2 analytically ! ! D30 D(17,5,8,9) -8.7476 calculate D2E/DX2 analytically ! ! D31 D(17,5,8,12) 167.4732 calculate D2E/DX2 analytically ! ! D32 D(4,5,17,18) -179.6412 calculate D2E/DX2 analytically ! ! D33 D(4,5,17,19) 0.1471 calculate D2E/DX2 analytically ! ! D34 D(8,5,17,18) 1.0239 calculate D2E/DX2 analytically ! ! D35 D(8,5,17,19) -179.1878 calculate D2E/DX2 analytically ! ! D36 D(1,6,10,11) -103.957 calculate D2E/DX2 analytically ! ! D37 D(1,6,10,12) 70.3691 calculate D2E/DX2 analytically ! ! D38 D(4,6,10,11) 169.1303 calculate D2E/DX2 analytically ! ! D39 D(4,6,10,12) -16.5436 calculate D2E/DX2 analytically ! ! D40 D(7,6,10,11) 1.7328 calculate D2E/DX2 analytically ! ! D41 D(7,6,10,12) 176.0588 calculate D2E/DX2 analytically ! ! D42 D(2,8,12,10) -68.6637 calculate D2E/DX2 analytically ! ! D43 D(2,8,12,13) 105.7191 calculate D2E/DX2 analytically ! ! D44 D(5,8,12,10) 12.6764 calculate D2E/DX2 analytically ! ! D45 D(5,8,12,13) -172.9408 calculate D2E/DX2 analytically ! ! D46 D(9,8,12,10) -171.2927 calculate D2E/DX2 analytically ! ! D47 D(9,8,12,13) 3.0901 calculate D2E/DX2 analytically ! ! D48 D(6,10,12,8) 1.7837 calculate D2E/DX2 analytically ! ! D49 D(6,10,12,13) -172.8186 calculate D2E/DX2 analytically ! ! D50 D(11,10,12,8) 176.3303 calculate D2E/DX2 analytically ! ! D51 D(11,10,12,13) 1.728 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.172508 0.379523 -0.745618 2 8 0 -0.674405 -0.910034 -1.050979 3 8 0 -1.960453 1.408080 -1.293088 4 6 0 1.144202 0.904206 0.555979 5 6 0 1.697945 -0.415720 0.148881 6 6 0 -0.106615 0.875698 1.346673 7 1 0 -0.550932 1.846602 1.582222 8 6 0 0.970864 -1.611377 0.620049 9 1 0 1.297101 -2.567600 0.208861 10 6 0 -0.537763 -0.258354 1.956146 11 1 0 -1.354607 -0.248187 2.676220 12 6 0 0.006500 -1.544570 1.566497 13 1 0 -0.445830 -2.438515 1.989915 14 6 0 1.737464 2.072487 0.263380 15 1 0 2.664158 2.151550 -0.286557 16 1 0 1.342234 3.033042 0.559850 17 6 0 2.806997 -0.543716 -0.596767 18 1 0 3.209879 -1.499514 -0.899642 19 1 0 3.387362 0.291936 -0.959183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.415736 0.000000 3 O 1.406595 2.661989 0.000000 4 C 2.708615 3.030036 3.648537 0.000000 5 C 3.109991 2.704081 4.334674 1.488141 0.000000 6 C 2.400000 3.043018 3.269325 1.480052 2.521686 7 H 2.820907 3.814189 3.232098 2.194257 3.497143 8 C 3.228432 2.447678 4.622752 2.522362 1.476564 9 H 3.961759 2.867326 5.354768 3.492464 2.189717 10 C 2.847686 3.079961 3.919001 2.478109 2.879125 11 H 3.483699 3.846132 4.343464 3.473828 3.966559 12 C 3.230800 2.778029 4.556783 2.883056 2.478895 13 H 3.994063 3.411090 5.279061 3.969655 3.475180 14 C 3.514561 4.054637 4.066770 1.342555 2.491153 15 H 4.250979 4.593870 4.790916 2.139158 2.777417 16 H 3.881925 4.712691 4.120876 2.138030 3.491330 17 C 4.087907 3.529965 5.198360 2.488009 1.342524 18 H 4.770725 3.931673 5.944849 3.487653 2.135405 19 H 4.565709 4.236876 5.473244 2.775312 2.140727 6 7 8 9 10 6 C 0.000000 7 H 1.093414 0.000000 8 C 2.806152 3.898623 0.000000 9 H 3.888616 4.978606 1.090810 0.000000 10 C 1.357726 2.137950 2.427300 3.428169 0.000000 11 H 2.142031 2.496170 3.390272 4.301057 1.088965 12 C 2.432861 3.436716 1.352858 2.134342 1.449965 13 H 3.393057 4.305750 2.137221 2.495320 2.182359 14 C 2.450807 2.650872 3.779648 4.661255 3.670822 15 H 3.460118 3.731237 4.224783 4.938082 4.592347 16 H 2.715214 2.457023 4.659632 5.611811 4.039470 17 C 3.778998 4.662327 2.447840 2.650458 4.217371 18 H 4.656897 5.612471 2.708350 2.455261 4.872456 19 H 4.226775 4.938206 3.457750 3.729673 4.920221 11 12 13 14 15 11 H 0.000000 12 C 2.182821 0.000000 13 H 2.468689 1.087669 0.000000 14 C 4.557217 4.216331 5.300645 0.000000 15 H 5.539608 4.915104 5.993583 1.080483 0.000000 16 H 4.745360 4.873607 5.931289 1.080170 1.800255 17 C 5.302710 3.677526 4.567501 2.954365 2.716816 18 H 5.931875 4.042958 4.753469 4.034825 3.742185 19 H 5.999514 4.602395 5.553909 2.717938 2.105615 16 17 18 19 16 H 0.000000 17 C 4.034414 0.000000 18 H 5.114907 1.080554 0.000000 19 H 3.742148 1.080039 1.801204 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 16 0 -1.558326 0.055044 -0.464798 2 8 0 -0.801861 -0.712104 -1.383250 3 8 0 -2.733300 0.824244 -0.385569 4 6 0 0.759550 0.881082 0.667328 5 6 0 1.548487 0.149645 -0.360846 6 6 0 -0.163827 0.066430 1.488467 7 1 0 -0.795307 0.615065 2.192587 8 6 0 1.364886 -1.314383 -0.417021 9 1 0 1.836385 -1.827908 -1.255977 10 6 0 -0.057297 -1.285721 1.549794 11 1 0 -0.613784 -1.873007 2.278670 12 6 0 0.717668 -1.999425 0.553573 13 1 0 0.683227 -3.086497 0.564135 14 6 0 0.876989 2.201007 0.882878 15 1 0 1.553586 2.839042 0.332814 16 1 0 0.310005 2.736207 1.630445 17 6 0 2.400662 0.761155 -1.198833 18 1 0 2.971511 0.235382 -1.950691 19 1 0 2.586161 1.825143 -1.196700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3588260 0.9574309 0.8535906 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 343.6994114922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_TS_OPT_PM6_1.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) = 0.257511012370E-02 A.U. after 2 cycles NFock= 1 Conv=0.30D-09 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=2.73D-01 Max=3.15D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=9.67D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.57D-02 Max=2.62D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.57D-03 Max=5.48D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.11D-03 Max=2.33D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.24D-04 Max=4.52D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.47D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=8.22D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.46D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=3.48D-07 Max=3.48D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=7.56D-08 Max=4.88D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.73D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=2.92D-09 Max=1.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 97.83 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 -- -1.17209 -1.11851 -1.09016 -1.01717 -0.99483 Alpha occ. eigenvalues -- -0.90594 -0.84353 -0.77150 -0.73506 -0.72072 Alpha occ. eigenvalues -- -0.63322 -0.60936 -0.59816 -0.56794 -0.55361 Alpha occ. eigenvalues -- -0.53572 -0.52990 -0.52795 -0.51173 -0.49099 Alpha occ. eigenvalues -- -0.47795 -0.45378 -0.43533 -0.43447 -0.42920 Alpha occ. eigenvalues -- -0.40528 -0.39465 -0.34098 -0.31487 Alpha virt. eigenvalues -- -0.03372 -0.00994 0.01482 0.03286 0.04203 Alpha virt. eigenvalues -- 0.08838 0.12353 0.13387 0.13666 0.15006 Alpha virt. eigenvalues -- 0.16319 0.18106 0.19190 0.19456 0.20474 Alpha virt. eigenvalues -- 0.20858 0.21238 0.21605 0.21865 0.22138 Alpha virt. eigenvalues -- 0.22344 0.22526 0.23470 0.31913 0.32471 Alpha virt. eigenvalues -- 0.32602 0.34115 0.36353 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.851806 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.583773 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.585190 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.949852 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.959050 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.220164 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 0.840052 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.070338 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849269 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.114614 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854036 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.198421 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845818 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.368943 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.837874 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839279 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.348633 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840351 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.842537 Mulliken charges: 1 1 S 1.148194 2 O -0.583773 3 O -0.585190 4 C 0.050148 5 C 0.040950 6 C -0.220164 7 H 0.159948 8 C -0.070338 9 H 0.150731 10 C -0.114614 11 H 0.145964 12 C -0.198421 13 H 0.154182 14 C -0.368943 15 H 0.162126 16 H 0.160721 17 C -0.348633 18 H 0.159649 19 H 0.157463 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.148194 2 O -0.583773 3 O -0.585190 4 C 0.050148 5 C 0.040950 6 C -0.060216 8 C 0.080393 10 C 0.031350 12 C -0.044240 14 C -0.046096 17 C -0.031521 APT charges: 1 1 S 1.161297 2 O -0.506715 3 O -0.649975 4 C 0.084207 5 C 0.031787 6 C -0.269381 7 H 0.178182 8 C -0.044164 9 H 0.169717 10 C -0.052069 11 H 0.172124 12 C -0.355827 13 H 0.192576 14 C -0.454182 15 H 0.169686 16 H 0.216544 17 C -0.431065 18 H 0.223189 19 H 0.164074 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.161297 2 O -0.506715 3 O -0.649975 4 C 0.084207 5 C 0.031787 6 C -0.091199 8 C 0.125552 10 C 0.120055 12 C -0.163251 14 C -0.067952 17 C -0.043803 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3555 Y= -0.3743 Z= 1.5210 Tot= 2.0714 N-N= 3.436994114922D+02 E-N=-6.156702801826D+02 KE=-3.449415912584D+01 Exact polarizability: 92.185 -10.788 121.154 -39.541 4.536 80.152 Approx polarizability: 72.914 -15.314 104.199 -35.086 4.852 65.328 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 --- -110.4314 -44.2104 -40.5866 -12.9201 -0.0086 -0.0050 Low frequencies --- 0.0161 38.1612 77.8197 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 25.4384504 25.8111456 43.4568202 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 -- -110.0006 36.1348 77.3515 Red. masses -- 17.7707 3.9532 8.3914 Frc consts -- 0.1267 0.0030 0.0296 IR Inten -- 12.0315 0.1064 1.6258 Atom AN X Y Z X Y Z X Y Z 1 16 0.25 0.40 -0.15 -0.04 0.01 0.05 0.11 0.17 -0.02 2 8 -0.12 -0.15 0.01 -0.01 0.10 0.00 -0.25 -0.36 0.13 3 8 -0.38 -0.60 0.20 -0.08 -0.05 0.10 0.15 0.23 -0.06 4 6 0.06 0.00 0.04 -0.01 0.00 -0.07 -0.08 -0.04 0.00 5 6 0.02 -0.03 0.02 0.08 -0.02 0.02 -0.02 0.01 0.01 6 6 -0.01 0.03 0.00 0.05 -0.01 -0.01 0.03 -0.12 0.06 7 1 0.00 0.06 -0.01 0.09 -0.01 0.03 0.04 -0.17 0.10 8 6 0.00 -0.03 0.04 -0.03 -0.01 -0.06 0.07 0.00 -0.02 9 1 0.04 -0.05 0.08 -0.08 0.01 -0.10 0.10 0.04 -0.02 10 6 -0.11 0.03 -0.03 0.04 -0.01 -0.02 0.08 -0.12 0.00 11 1 -0.19 0.04 -0.08 0.07 0.00 0.01 0.12 -0.17 -0.01 12 6 -0.08 0.00 0.01 -0.04 -0.01 -0.07 0.10 -0.05 -0.04 13 1 -0.11 0.00 0.01 -0.10 -0.01 -0.12 0.13 -0.06 -0.08 14 6 0.12 -0.01 0.04 -0.16 0.04 -0.21 -0.29 -0.01 -0.10 15 1 0.15 -0.03 0.06 -0.23 0.05 -0.28 -0.41 0.06 -0.17 16 1 0.14 0.01 0.05 -0.23 0.06 -0.28 -0.35 -0.04 -0.12 17 6 0.00 -0.05 -0.01 0.28 -0.07 0.19 -0.02 0.07 0.05 18 1 -0.03 -0.06 -0.03 0.35 -0.09 0.26 0.03 0.11 0.06 19 1 0.01 -0.05 -0.03 0.39 -0.09 0.28 -0.07 0.08 0.08 4 5 6 A A A Frequencies -- 91.5462 101.3368 117.4301 Red. masses -- 7.5300 9.3595 5.0799 Frc consts -- 0.0372 0.0566 0.0413 IR Inten -- 1.3463 2.8378 0.1452 Atom AN X Y Z X Y Z X Y Z 1 16 -0.14 -0.03 0.06 -0.08 0.17 0.10 -0.12 0.00 -0.04 2 8 -0.15 -0.24 0.22 0.13 0.28 0.16 -0.20 0.03 -0.11 3 8 -0.17 -0.02 -0.27 -0.24 -0.01 -0.37 -0.06 0.07 0.14 4 6 0.11 0.04 0.01 0.02 -0.10 0.00 0.04 -0.02 -0.03 5 6 0.09 0.06 -0.01 0.03 -0.08 -0.01 0.13 -0.02 0.05 6 6 0.05 0.05 -0.05 0.09 -0.13 0.06 -0.05 -0.01 -0.10 7 1 0.06 0.05 -0.04 0.12 -0.15 0.10 -0.12 0.01 -0.18 8 6 0.00 0.08 -0.11 0.15 -0.10 0.07 0.32 -0.04 0.18 9 1 -0.06 0.10 -0.15 0.21 -0.10 0.10 0.57 -0.08 0.34 10 6 0.04 0.05 -0.08 0.12 -0.12 0.05 -0.07 0.00 -0.09 11 1 0.03 0.04 -0.09 0.14 -0.14 0.05 -0.18 0.00 -0.17 12 6 0.01 0.06 -0.11 0.15 -0.11 0.06 0.14 -0.01 0.07 13 1 -0.04 0.06 -0.16 0.21 -0.11 0.09 0.19 -0.02 0.13 14 6 0.24 0.01 0.15 -0.10 -0.08 -0.08 0.05 -0.03 0.00 15 1 0.32 -0.01 0.22 -0.17 -0.05 -0.15 0.12 -0.04 0.08 16 1 0.28 -0.01 0.19 -0.11 -0.08 -0.09 -0.02 -0.02 -0.06 17 6 0.20 0.05 0.09 -0.12 -0.04 -0.12 0.05 0.01 -0.02 18 1 0.21 0.06 0.10 -0.13 -0.02 -0.14 0.12 0.02 0.04 19 1 0.29 0.04 0.19 -0.23 -0.02 -0.20 -0.11 0.04 -0.14 7 8 9 A A A Frequencies -- 178.7968 213.0441 285.7407 Red. masses -- 8.1876 3.5992 12.9143 Frc consts -- 0.1542 0.0962 0.6212 IR Inten -- 7.6868 1.9002 57.9049 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.04 0.04 0.03 -0.05 0.07 0.25 -0.01 0.40 2 8 0.32 -0.06 0.40 0.00 -0.02 0.02 -0.25 0.11 -0.20 3 8 0.03 0.04 0.17 0.03 -0.03 -0.05 0.09 -0.12 -0.22 4 6 -0.07 -0.01 -0.11 0.10 0.01 0.08 -0.13 0.02 -0.15 5 6 0.01 0.00 -0.06 0.10 0.01 0.08 -0.06 0.01 -0.09 6 6 -0.24 -0.01 -0.28 0.12 0.03 0.11 -0.27 0.02 -0.25 7 1 -0.31 0.00 -0.34 0.24 0.04 0.20 -0.31 0.03 -0.28 8 6 0.06 -0.01 -0.02 0.10 0.01 0.07 0.02 0.00 0.00 9 1 0.17 -0.03 0.05 0.27 0.01 0.17 0.11 -0.04 0.07 10 6 -0.18 -0.02 -0.20 -0.17 0.00 -0.12 -0.11 0.02 -0.09 11 1 -0.28 0.00 -0.27 -0.32 0.00 -0.23 -0.10 0.04 -0.07 12 6 0.00 -0.01 -0.04 -0.21 0.00 -0.15 0.03 0.03 0.03 13 1 0.08 -0.01 0.00 -0.40 0.00 -0.30 0.16 0.03 0.13 14 6 -0.03 -0.03 -0.03 -0.04 0.06 -0.09 0.00 -0.03 0.03 15 1 0.09 -0.04 0.10 -0.11 0.06 -0.18 0.15 -0.04 0.20 16 1 -0.11 -0.03 -0.09 -0.08 0.09 -0.15 -0.02 -0.05 0.04 17 6 0.01 0.01 -0.05 -0.07 0.05 -0.06 0.06 -0.02 0.00 18 1 0.06 0.02 -0.01 -0.13 0.07 -0.12 0.18 -0.06 0.12 19 1 -0.05 0.02 -0.09 -0.17 0.07 -0.13 0.05 -0.02 -0.03 10 11 12 A A A Frequencies -- 333.0307 392.7562 418.4423 Red. masses -- 2.5314 2.3154 2.4306 Frc consts -- 0.1654 0.2104 0.2508 IR Inten -- 0.1988 0.6377 5.6542 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 -0.02 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 -0.05 -0.05 0.00 -0.01 -0.05 -0.11 0.16 -0.03 0.13 5 6 -0.05 -0.05 0.00 0.11 -0.05 -0.02 0.16 -0.04 0.14 6 6 -0.04 -0.01 0.02 -0.03 0.02 -0.07 -0.07 0.00 -0.11 7 1 -0.03 -0.01 0.02 0.00 0.08 -0.08 -0.24 0.01 -0.26 8 6 0.00 -0.04 -0.01 0.05 -0.05 0.03 -0.09 0.00 -0.05 9 1 0.00 -0.04 -0.01 0.02 -0.10 0.05 -0.36 0.04 -0.22 10 6 -0.01 -0.02 0.01 0.10 0.05 0.14 0.03 0.00 0.01 11 1 0.01 -0.03 0.01 0.37 0.11 0.38 -0.03 0.02 -0.02 12 6 0.01 -0.02 0.02 -0.16 0.02 -0.05 0.05 -0.01 0.04 13 1 0.03 -0.02 0.05 -0.46 0.02 -0.20 0.04 -0.01 0.04 14 6 0.17 -0.04 -0.18 -0.04 -0.08 0.05 -0.04 0.02 -0.05 15 1 0.25 -0.25 -0.33 0.06 0.00 0.28 0.12 -0.01 0.11 16 1 0.31 0.18 -0.24 -0.20 -0.18 0.01 -0.36 0.09 -0.34 17 6 -0.08 0.19 0.14 0.00 0.09 -0.02 -0.05 0.03 -0.02 18 1 0.06 0.42 0.09 0.15 0.22 0.01 -0.36 0.12 -0.32 19 1 -0.25 0.23 0.35 -0.25 0.14 -0.04 0.07 0.01 0.14 13 14 15 A A A Frequencies -- 431.1502 475.0019 551.3558 Red. masses -- 2.5633 4.7483 3.9590 Frc consts -- 0.2807 0.6312 0.7091 IR Inten -- 0.9667 0.4680 2.3290 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.12 0.09 0.06 -0.05 -0.18 0.06 -0.04 -0.10 0.05 5 6 -0.03 0.05 0.16 0.11 0.16 -0.05 -0.06 -0.10 0.02 6 6 -0.10 -0.04 -0.03 -0.13 -0.10 0.13 -0.11 0.15 0.17 7 1 -0.15 -0.15 0.00 -0.14 -0.02 0.06 -0.05 0.14 0.22 8 6 0.06 0.05 0.02 0.00 0.21 0.02 0.16 -0.09 -0.18 9 1 0.11 0.15 -0.02 -0.08 0.13 0.02 0.32 -0.12 -0.06 10 6 0.14 -0.04 0.00 -0.10 -0.09 0.16 0.04 0.18 -0.07 11 1 0.36 -0.06 0.15 -0.02 -0.22 0.10 0.16 0.03 -0.09 12 6 -0.02 -0.05 -0.12 -0.01 0.20 0.02 0.06 0.17 -0.10 13 1 -0.19 -0.04 -0.30 0.04 0.19 -0.15 0.03 0.17 0.10 14 6 0.08 0.09 -0.04 0.03 -0.18 -0.09 -0.04 -0.10 0.02 15 1 0.32 -0.14 -0.03 0.11 -0.37 -0.23 0.13 -0.15 0.17 16 1 0.09 0.31 -0.21 0.12 0.02 -0.18 -0.23 -0.05 -0.16 17 6 -0.06 -0.12 0.01 0.14 0.02 -0.16 -0.05 -0.09 0.05 18 1 -0.07 -0.33 0.14 0.00 -0.18 -0.13 -0.33 -0.04 -0.20 19 1 -0.05 -0.13 -0.29 0.30 -0.02 -0.32 0.23 -0.14 0.30 16 17 18 A A A Frequencies -- 586.4981 598.6372 710.3691 Red. masses -- 1.2454 1.1410 2.9112 Frc consts -- 0.2524 0.2409 0.8655 IR Inten -- 8.5952 1.1199 0.5739 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.03 -0.03 -0.03 0.01 -0.04 0.22 -0.03 0.20 5 6 -0.05 0.03 -0.05 0.00 0.01 -0.01 -0.20 0.03 -0.17 6 6 0.03 -0.03 -0.03 0.05 0.00 0.05 -0.02 -0.02 -0.06 7 1 0.11 -0.03 0.05 0.18 0.00 0.16 -0.27 0.00 -0.29 8 6 0.01 0.01 0.06 -0.04 0.01 -0.01 0.02 0.00 -0.01 9 1 0.24 -0.02 0.21 -0.08 0.01 -0.03 0.41 -0.08 0.26 10 6 0.00 -0.04 0.02 -0.04 -0.01 -0.02 0.03 -0.02 0.06 11 1 0.08 0.00 0.12 -0.07 -0.01 -0.05 0.09 -0.01 0.11 12 6 -0.04 -0.04 0.00 0.02 -0.01 0.02 -0.05 0.03 -0.03 13 1 0.03 -0.04 0.00 0.11 -0.01 0.07 0.01 0.03 0.00 14 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.03 -0.02 15 1 0.19 -0.03 0.17 0.46 -0.11 0.44 0.01 0.03 0.02 16 1 -0.14 0.06 -0.15 -0.43 0.10 -0.39 -0.29 0.09 -0.27 17 6 0.02 0.02 0.00 0.01 0.01 0.00 0.01 -0.01 0.02 18 1 -0.41 0.09 -0.37 0.20 -0.02 0.17 0.35 -0.07 0.32 19 1 0.49 -0.07 0.41 -0.18 0.04 -0.17 -0.11 0.01 -0.08 19 20 21 A A A Frequencies -- 802.8699 819.1074 836.8927 Red. masses -- 1.2412 5.7967 3.3587 Frc consts -- 0.4714 2.2915 1.3860 IR Inten -- 78.7856 0.9859 0.7874 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.01 -0.01 0.01 -0.12 0.10 0.07 -0.12 -0.10 5 6 -0.05 0.00 -0.05 -0.02 0.13 -0.09 -0.12 0.04 0.12 6 6 0.03 -0.01 0.04 -0.11 0.17 0.10 0.14 0.02 -0.14 7 1 -0.28 -0.01 -0.23 -0.09 0.03 0.20 0.22 0.15 -0.15 8 6 0.07 -0.02 0.03 -0.10 0.04 0.20 -0.02 0.18 0.08 9 1 -0.29 0.00 -0.18 -0.16 0.18 0.06 0.02 0.28 0.02 10 6 0.04 0.00 0.04 0.17 0.19 -0.23 0.03 0.04 -0.03 11 1 -0.42 -0.05 -0.34 0.15 0.27 -0.14 -0.12 0.16 -0.06 12 6 0.05 0.00 0.03 0.00 -0.34 0.01 0.02 0.07 0.00 13 1 -0.52 0.01 -0.35 -0.15 -0.30 0.04 -0.04 0.07 -0.22 14 6 0.00 0.01 0.00 -0.04 -0.15 0.00 0.02 -0.17 -0.07 15 1 0.09 -0.02 0.08 -0.01 -0.29 -0.14 -0.06 0.03 0.09 16 1 -0.04 0.03 -0.04 -0.03 -0.02 -0.10 -0.15 -0.47 0.03 17 6 0.00 0.00 0.00 0.09 0.10 -0.07 -0.13 -0.03 0.14 18 1 -0.01 0.02 -0.03 0.08 -0.05 0.01 -0.27 -0.34 0.23 19 1 0.10 -0.02 0.11 0.25 0.06 -0.18 0.05 -0.08 -0.04 22 23 24 A A A Frequencies -- 903.4965 945.4296 949.6086 Red. masses -- 1.4632 1.5165 1.5810 Frc consts -- 0.7037 0.7987 0.8400 IR Inten -- 3.3659 5.4857 2.1486 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 8 0.01 -0.01 -0.01 0.02 -0.02 -0.03 0.00 0.00 0.00 3 8 -0.01 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 4 6 0.05 0.00 0.04 -0.02 -0.01 0.02 0.02 0.01 -0.02 5 6 -0.05 0.00 -0.04 0.01 -0.02 0.01 0.00 -0.03 0.00 6 6 -0.06 -0.01 -0.06 0.01 0.00 -0.08 -0.08 0.01 0.08 7 1 0.45 0.00 0.40 0.29 -0.01 0.19 -0.12 -0.06 0.07 8 6 0.08 -0.01 0.04 -0.07 0.05 -0.01 -0.05 0.09 0.04 9 1 -0.43 0.02 -0.27 0.30 -0.02 0.23 0.11 0.11 0.11 10 6 -0.08 -0.02 -0.05 0.06 0.02 0.00 0.01 -0.02 -0.03 11 1 0.34 0.01 0.29 -0.21 0.06 -0.17 0.12 -0.15 -0.04 12 6 0.06 0.02 0.05 0.04 0.04 0.04 0.04 -0.01 0.00 13 1 -0.28 0.03 -0.21 -0.20 0.04 -0.19 0.00 -0.01 -0.22 14 6 0.00 0.02 0.01 -0.06 -0.02 0.07 0.07 0.02 -0.07 15 1 -0.06 0.03 -0.05 0.06 -0.35 -0.22 -0.11 0.40 0.22 16 1 -0.03 0.04 -0.03 0.14 0.33 -0.07 -0.16 -0.37 0.08 17 6 -0.01 -0.01 0.00 0.01 -0.08 -0.02 0.01 -0.10 -0.03 18 1 0.04 0.01 0.03 0.14 0.25 -0.12 0.19 0.34 -0.15 19 1 0.03 -0.02 0.08 -0.28 0.00 0.23 -0.33 -0.01 0.35 25 26 27 A A A Frequencies -- 955.8962 967.9940 983.0664 Red. masses -- 2.0624 3.4760 1.6379 Frc consts -- 1.1103 1.9190 0.9326 IR Inten -- 6.6054 19.0229 0.6716 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 -0.03 -0.03 0.00 -0.06 -0.01 0.00 -0.01 2 8 -0.08 0.08 0.09 -0.14 0.14 0.15 -0.03 0.02 0.03 3 8 0.11 -0.07 -0.02 0.20 -0.13 -0.03 0.04 -0.02 0.00 4 6 -0.01 -0.01 0.00 0.01 0.00 0.01 0.01 0.00 0.02 5 6 -0.02 -0.02 -0.01 0.02 0.01 0.01 -0.01 0.00 -0.01 6 6 0.09 0.01 0.00 -0.05 -0.01 -0.02 -0.10 -0.01 -0.06 7 1 -0.20 0.04 -0.29 0.24 -0.03 0.25 0.38 -0.04 0.40 8 6 0.06 0.06 0.08 -0.10 -0.03 -0.08 0.06 0.00 0.04 9 1 -0.33 0.14 -0.20 0.43 -0.13 0.28 -0.21 0.03 -0.13 10 6 -0.03 0.01 -0.04 -0.01 0.00 -0.01 0.11 0.00 0.09 11 1 0.19 0.08 0.18 0.01 -0.02 0.00 -0.45 -0.07 -0.39 12 6 -0.04 0.02 -0.05 0.10 -0.01 0.08 -0.09 0.00 -0.06 13 1 0.30 0.02 0.10 -0.49 0.00 -0.27 0.33 0.00 0.24 14 6 -0.05 -0.02 0.05 0.02 0.01 -0.01 0.03 0.01 -0.01 15 1 0.10 -0.29 -0.12 -0.07 0.10 0.00 -0.09 0.12 0.00 16 1 0.10 0.23 -0.05 -0.03 -0.05 0.00 -0.08 -0.07 -0.02 17 6 0.00 -0.09 -0.03 0.01 0.05 0.02 0.00 -0.01 -0.01 18 1 0.16 0.26 -0.10 -0.10 -0.14 0.05 0.04 0.03 0.00 19 1 -0.22 -0.02 0.35 0.09 0.02 -0.23 0.00 -0.01 0.06 28 29 30 A A A Frequencies -- 1030.3550 1037.9931 1107.8599 Red. masses -- 1.3866 1.3580 1.8127 Frc consts -- 0.8673 0.8620 1.3109 IR Inten -- 1.9337 170.0180 5.8777 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.01 -0.03 0.02 -0.01 0.02 0.03 0.00 -0.03 5 6 0.03 -0.01 0.03 0.03 -0.01 0.03 -0.01 0.03 0.02 6 6 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.05 0.05 0.02 7 1 -0.05 0.00 -0.04 0.05 0.00 0.05 0.20 0.55 -0.14 8 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.03 -0.01 -0.06 9 1 0.04 0.00 0.02 0.05 -0.01 0.03 0.24 0.47 -0.24 10 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.15 11 1 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.20 0.17 0.18 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.15 -0.06 13 1 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.16 -0.14 -0.26 14 6 0.09 -0.02 0.09 -0.08 0.02 -0.07 -0.01 0.00 0.01 15 1 -0.38 0.09 -0.36 0.32 -0.08 0.30 0.00 -0.03 -0.02 16 1 -0.38 0.10 -0.36 0.32 -0.08 0.30 0.03 0.07 -0.01 17 6 -0.08 0.02 -0.07 -0.10 0.02 -0.09 0.00 -0.02 -0.01 18 1 0.32 -0.06 0.29 0.39 -0.07 0.35 0.03 0.05 -0.02 19 1 0.34 -0.06 0.29 0.40 -0.07 0.34 -0.03 0.00 0.03 31 32 33 A A A Frequencies -- 1157.9040 1190.0728 1256.7392 Red. masses -- 1.4418 1.0680 15.5849 Frc consts -- 1.1389 0.8912 14.5026 IR Inten -- 12.3964 3.0142 217.1241 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.35 -0.27 -0.17 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.25 0.26 0.31 3 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.44 0.29 0.03 4 6 0.07 0.01 -0.07 -0.03 0.00 0.03 0.05 0.01 -0.05 5 6 0.02 -0.09 -0.04 0.01 -0.04 -0.02 0.01 -0.05 -0.02 6 6 -0.05 0.03 0.04 0.00 0.02 0.00 -0.02 0.00 0.00 7 1 0.07 0.30 -0.08 -0.11 -0.24 0.11 -0.09 -0.33 0.20 8 6 -0.03 0.04 0.06 0.01 0.01 -0.01 -0.02 0.02 0.01 9 1 -0.13 -0.25 0.16 -0.09 -0.27 0.10 0.06 0.25 -0.08 10 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 11 1 0.21 -0.49 -0.24 -0.24 0.52 0.24 -0.02 0.04 0.02 12 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 13 1 0.32 -0.01 -0.42 0.38 -0.02 -0.53 -0.06 0.01 0.06 14 6 -0.03 0.02 0.04 0.01 0.00 -0.01 -0.02 0.00 0.01 15 1 0.02 -0.08 -0.05 -0.01 0.04 0.02 0.03 -0.07 -0.04 16 1 0.09 0.22 -0.04 -0.02 -0.03 0.01 0.04 0.06 0.01 17 6 -0.03 0.03 0.04 0.00 0.01 0.00 -0.01 0.01 0.02 18 1 -0.11 -0.18 0.10 -0.02 -0.04 0.02 -0.05 -0.06 0.02 19 1 0.06 0.00 -0.07 0.03 0.00 -0.04 0.02 0.00 -0.05 34 35 36 A A A Frequencies -- 1261.3345 1310.7636 1328.3017 Red. masses -- 1.3938 1.2734 1.1888 Frc consts -- 1.3065 1.2891 1.2359 IR Inten -- 6.6608 10.1427 29.1808 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.08 0.01 -0.08 0.03 -0.02 -0.04 0.04 0.04 -0.04 5 6 0.02 -0.10 -0.04 0.03 -0.03 -0.03 0.01 0.06 0.00 6 6 -0.02 0.01 0.02 -0.05 -0.05 0.05 -0.02 0.02 0.01 7 1 -0.25 -0.57 0.26 0.04 0.16 -0.05 -0.07 -0.15 0.09 8 6 -0.01 0.02 0.02 0.01 0.08 0.00 0.01 0.00 -0.02 9 1 0.21 0.59 -0.21 -0.07 -0.15 0.09 -0.06 -0.22 0.07 10 6 -0.01 0.01 0.02 0.02 -0.04 -0.02 -0.03 0.00 0.04 11 1 -0.03 0.03 0.03 -0.15 0.33 0.15 -0.01 -0.04 0.01 12 6 -0.01 0.01 0.01 0.03 -0.01 -0.04 0.02 -0.04 -0.03 13 1 -0.03 0.01 0.04 -0.23 0.01 0.33 -0.04 -0.03 0.06 14 6 -0.02 0.01 0.03 -0.01 -0.01 0.01 0.00 0.03 0.01 15 1 0.03 -0.09 -0.06 -0.11 0.28 0.19 0.17 -0.40 -0.29 16 1 0.06 0.13 -0.02 0.20 0.36 -0.11 -0.22 -0.38 0.13 17 6 -0.02 0.02 0.02 0.00 0.01 0.00 0.02 0.00 -0.02 18 1 -0.07 -0.12 0.06 -0.17 -0.35 0.12 -0.16 -0.37 0.11 19 1 0.06 -0.01 -0.06 -0.22 0.04 0.25 -0.31 0.07 0.36 37 38 39 A A A Frequencies -- 1348.9689 1376.0074 1407.0990 Red. masses -- 1.4412 1.8772 5.2894 Frc consts -- 1.5452 2.0941 6.1703 IR Inten -- 2.0259 10.7951 22.4860 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.05 -0.04 0.04 -0.09 0.01 0.10 0.20 0.01 -0.21 5 6 0.01 0.08 0.00 0.04 -0.12 -0.08 -0.07 0.26 0.12 6 6 0.05 0.04 -0.05 0.00 -0.06 0.01 -0.13 -0.11 0.14 7 1 -0.05 -0.18 0.05 0.19 0.43 -0.20 0.02 0.22 -0.08 8 6 0.00 -0.09 -0.01 -0.03 -0.02 0.04 -0.01 -0.22 -0.01 9 1 0.08 0.15 -0.09 0.16 0.47 -0.16 0.07 0.17 -0.13 10 6 -0.02 0.05 0.02 0.06 -0.03 -0.08 0.14 -0.10 -0.17 11 1 0.13 -0.27 -0.13 -0.02 0.14 0.01 -0.14 0.42 0.11 12 6 -0.03 0.00 0.05 -0.05 0.07 0.06 -0.12 0.13 0.16 13 1 0.19 -0.02 -0.27 0.06 0.05 -0.08 0.25 0.06 -0.37 14 6 0.00 -0.05 -0.02 0.02 0.07 -0.01 -0.03 -0.01 0.02 15 1 -0.14 0.30 0.23 0.09 -0.13 -0.12 0.04 -0.11 -0.07 16 1 0.17 0.26 -0.11 -0.19 -0.30 0.12 0.08 0.13 -0.05 17 6 0.04 0.02 -0.04 0.03 0.05 -0.03 0.00 -0.04 -0.01 18 1 -0.15 -0.37 0.09 -0.14 -0.34 0.08 0.06 0.15 -0.04 19 1 -0.31 0.09 0.36 -0.11 0.06 0.13 -0.09 0.02 0.10 40 41 42 A A A Frequencies -- 1661.7137 1722.4939 1752.2309 Red. masses -- 9.9435 9.3745 9.8432 Frc consts -- 16.1772 16.3875 17.8060 IR Inten -- 19.9485 8.3097 0.6642 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.04 0.01 0.00 0.13 0.04 -0.01 0.42 0.11 5 6 -0.03 -0.05 0.02 -0.06 -0.01 0.06 0.36 0.21 -0.37 6 6 0.02 0.51 -0.03 0.01 0.34 -0.04 -0.02 0.00 0.02 7 1 -0.15 0.07 0.12 -0.09 0.04 0.10 0.02 0.10 -0.01 8 6 0.18 0.22 -0.24 -0.22 -0.29 0.31 0.01 -0.02 -0.02 9 1 0.07 -0.07 -0.11 -0.07 0.13 0.13 0.07 0.08 -0.07 10 6 0.10 -0.50 -0.06 0.02 -0.35 0.02 0.01 -0.04 -0.01 11 1 -0.08 -0.21 0.07 -0.16 0.13 0.19 -0.01 -0.02 0.02 12 6 -0.21 -0.09 0.30 0.24 0.23 -0.35 -0.04 -0.02 0.05 13 1 -0.15 -0.14 0.16 -0.10 0.20 0.17 0.00 -0.04 0.01 14 6 -0.01 -0.01 0.01 -0.02 -0.15 -0.02 -0.02 -0.33 -0.06 15 1 -0.02 -0.02 0.01 -0.07 -0.04 0.05 -0.11 -0.09 0.10 16 1 0.00 0.02 0.00 0.05 -0.03 -0.05 0.08 -0.11 -0.11 17 6 0.01 0.00 -0.01 0.07 0.06 -0.07 -0.28 -0.19 0.27 18 1 0.01 -0.01 -0.02 0.02 -0.04 -0.03 -0.13 0.09 0.16 19 1 0.00 0.00 -0.01 0.00 0.08 0.02 -0.03 -0.23 -0.01 43 44 45 A A A Frequencies -- 1760.6197 2724.6407 2725.4904 Red. masses -- 9.8314 1.0940 1.0954 Frc consts -- 17.9554 4.7848 4.7943 IR Inten -- 1.1690 35.8866 40.9560 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.08 0.52 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.25 -0.25 0.23 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.02 -0.14 0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 7 1 0.07 0.08 -0.07 -0.09 0.08 0.10 0.03 -0.03 -0.03 8 6 0.07 0.11 -0.09 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 -0.01 -0.10 -0.02 -0.03 0.03 0.05 -0.05 0.05 0.08 10 6 -0.01 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 -0.03 -0.02 0.02 0.02 -0.03 0.00 0.00 0.01 12 6 -0.05 -0.05 0.08 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.03 -0.04 0.00 -0.02 0.00 0.00 -0.02 0.00 14 6 -0.04 -0.41 -0.06 -0.05 -0.01 0.06 0.03 0.00 -0.03 15 1 -0.14 -0.12 0.12 0.40 0.42 -0.31 -0.18 -0.20 0.14 16 1 0.13 -0.08 -0.16 0.30 -0.33 -0.41 -0.14 0.15 0.19 17 6 0.21 0.16 -0.20 -0.01 0.03 0.01 -0.02 0.07 0.03 18 1 0.08 -0.12 -0.11 0.16 -0.12 -0.20 0.34 -0.26 -0.44 19 1 0.02 0.18 0.00 -0.06 -0.29 0.01 -0.14 -0.64 0.03 46 47 48 A A A Frequencies -- 2738.6998 2744.7092 2752.7466 Red. masses -- 1.0710 1.0709 1.0727 Frc consts -- 4.7328 4.7531 4.7891 IR Inten -- 116.2474 44.7728 74.7995 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 0.04 -0.04 -0.04 -0.01 0.01 0.01 0.02 -0.01 -0.02 7 1 -0.50 0.44 0.55 0.14 -0.12 -0.16 -0.21 0.18 0.23 8 6 0.01 -0.01 -0.01 0.03 -0.03 -0.05 0.01 -0.01 -0.01 9 1 -0.10 0.11 0.18 -0.39 0.42 0.69 -0.08 0.08 0.14 10 6 -0.01 -0.02 0.02 0.00 0.01 0.00 0.03 0.03 -0.04 11 1 0.20 0.21 -0.26 -0.04 -0.05 0.06 -0.41 -0.44 0.55 12 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 13 1 0.00 -0.11 0.00 -0.01 -0.34 0.01 0.01 0.40 -0.01 14 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.08 -0.09 0.06 0.02 0.02 -0.02 -0.03 -0.03 0.03 16 1 -0.05 0.05 0.06 0.00 0.00 0.00 0.01 -0.01 -0.02 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.02 0.02 0.03 -0.03 0.02 0.04 0.01 -0.01 -0.01 19 1 0.01 0.03 0.00 0.02 0.10 0.00 0.00 0.02 0.00 49 50 51 A A A Frequencies -- 2764.5295 2780.3243 2787.2083 Red. masses -- 1.0779 1.0546 1.0546 Frc consts -- 4.8539 4.8032 4.8269 IR Inten -- 216.8540 232.9681 121.9614 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.09 -0.08 -0.10 0.01 -0.01 -0.01 -0.03 0.03 0.04 8 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.13 0.14 0.23 0.01 -0.01 -0.02 0.03 -0.03 -0.05 10 6 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.20 0.22 -0.27 0.01 0.01 -0.02 -0.03 -0.03 0.04 12 6 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.03 0.84 -0.02 0.00 -0.05 0.00 0.00 -0.08 0.00 14 6 0.00 0.00 0.00 0.00 0.04 0.01 0.00 -0.05 -0.01 15 1 0.03 0.03 -0.03 -0.29 -0.28 0.24 0.30 0.28 -0.24 16 1 -0.02 0.02 0.03 0.27 -0.25 -0.35 -0.28 0.26 0.36 17 6 0.00 0.00 0.00 -0.03 -0.02 0.03 -0.03 -0.02 0.03 18 1 0.04 -0.04 -0.05 0.28 -0.25 -0.36 0.27 -0.24 -0.35 19 1 0.02 0.09 0.00 0.08 0.48 0.00 0.08 0.46 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 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 -- 1328.162151884.983322114.29358 X 0.99762 0.03790 -0.05769 Y -0.03789 0.99928 0.00123 Z 0.05769 0.00096 0.99833 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06521 0.04595 0.04097 Rotational constants (GHZ): 1.35883 0.95743 0.85359 1 imaginary frequencies ignored. Zero-point vibrational energy 343877.3 (Joules/Mol) 82.18864 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 51.99 111.29 131.71 145.80 168.96 (Kelvin) 257.25 306.52 411.12 479.16 565.09 602.04 620.33 683.42 793.28 843.84 861.30 1022.06 1155.15 1178.51 1204.10 1299.93 1360.26 1366.27 1375.32 1392.73 1414.41 1482.45 1493.44 1593.96 1665.96 1712.25 1808.17 1814.78 1885.89 1911.13 1940.86 1979.77 2024.50 2390.83 2478.28 2521.07 2533.14 3920.15 3921.37 3940.37 3949.02 3960.58 3977.54 4000.26 4010.17 Zero-point correction= 0.130976 (Hartree/Particle) Thermal correction to Energy= 0.142041 Thermal correction to Enthalpy= 0.142985 Thermal correction to Gibbs Free Energy= 0.093081 Sum of electronic and zero-point Energies= 0.133551 Sum of electronic and thermal Energies= 0.144616 Sum of electronic and thermal Enthalpies= 0.145560 Sum of electronic and thermal Free Energies= 0.095656 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.132 39.380 105.031 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.049 Vibrational 87.354 33.418 33.717 Vibration 1 0.594 1.982 5.460 Vibration 2 0.599 1.964 3.957 Vibration 3 0.602 1.955 3.627 Vibration 4 0.604 1.948 3.428 Vibration 5 0.608 1.935 3.142 Vibration 6 0.629 1.868 2.341 Vibration 7 0.644 1.821 2.017 Vibration 8 0.684 1.700 1.499 Vibration 9 0.715 1.610 1.245 Vibration 10 0.760 1.486 0.990 Vibration 11 0.781 1.430 0.897 Vibration 12 0.792 1.402 0.855 Vibration 13 0.832 1.306 0.724 Vibration 14 0.907 1.137 0.541 Vibration 15 0.944 1.061 0.473 Vibration 16 0.957 1.035 0.452 Q Log10(Q) Ln(Q) Total Bot 0.153345D-42 -42.814332 -98.583642 Total V=0 0.269332D+18 17.430288 40.134720 Vib (Bot) 0.217493D-56 -56.662554 -130.470353 Vib (Bot) 1 0.572752D+01 0.757966 1.745282 Vib (Bot) 2 0.266351D+01 0.425455 0.979645 Vib (Bot) 3 0.224531D+01 0.351276 0.808842 Vib (Bot) 4 0.202468D+01 0.306356 0.705411 Vib (Bot) 5 0.174127D+01 0.240867 0.554617 Vib (Bot) 6 0.112381D+01 0.050693 0.116726 Vib (Bot) 7 0.931134D+00 -0.030988 -0.071353 Vib (Bot) 8 0.670800D+00 -0.173407 -0.399284 Vib (Bot) 9 0.559999D+00 -0.251812 -0.579820 Vib (Bot) 10 0.456202D+00 -0.340843 -0.784819 Vib (Bot) 11 0.420125D+00 -0.376621 -0.867202 Vib (Bot) 12 0.403763D+00 -0.393874 -0.906928 Vib (Bot) 13 0.353602D+00 -0.451485 -1.039582 Vib (Bot) 14 0.284260D+00 -0.546285 -1.257867 Vib (Bot) 15 0.258124D+00 -0.588171 -1.354314 Vib (Bot) 16 0.249782D+00 -0.602438 -1.387165 Vib (V=0) 0.382001D+04 3.582065 8.248010 Vib (V=0) 1 0.624930D+01 0.795831 1.832469 Vib (V=0) 2 0.321004D+01 0.506510 1.166282 Vib (V=0) 3 0.280030D+01 0.447205 1.029728 Vib (V=0) 4 0.258550D+01 0.412545 0.949920 Vib (V=0) 5 0.231164D+01 0.363920 0.837957 Vib (V=0) 6 0.173002D+01 0.238051 0.548134 Vib (V=0) 7 0.155689D+01 0.192257 0.442688 Vib (V=0) 8 0.133664D+01 0.126016 0.290162 Vib (V=0) 9 0.125073D+01 0.097164 0.223729 Vib (V=0) 10 0.117685D+01 0.070720 0.162838 Vib (V=0) 11 0.115307D+01 0.061857 0.142431 Vib (V=0) 12 0.114267D+01 0.057921 0.133367 Vib (V=0) 13 0.111240D+01 0.046261 0.106521 Vib (V=0) 14 0.107516D+01 0.031471 0.072465 Vib (V=0) 15 0.106270D+01 0.026410 0.060810 Vib (V=0) 16 0.105892D+01 0.024863 0.057249 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.823585D+06 5.915708 13.621422 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.006899151 -0.003224184 -0.013548794 2 8 -0.005055815 0.002164642 -0.005128513 3 8 0.000000348 -0.000000194 0.000000087 4 6 0.000003294 0.000004926 0.000000409 5 6 0.000000676 0.000001657 -0.000005885 6 6 0.006900970 0.003206989 0.013547881 7 1 -0.000001445 -0.000001239 0.000002357 8 6 0.005055353 -0.002157453 0.005130405 9 1 0.000000107 -0.000000176 -0.000001074 10 6 0.000004287 0.000001510 -0.000005125 11 1 -0.000000482 -0.000000564 -0.000001448 12 6 -0.000007724 0.000004083 0.000007089 13 1 -0.000000091 0.000000607 0.000000281 14 6 -0.000000430 -0.000000362 -0.000000063 15 1 0.000000299 -0.000000133 -0.000000082 16 1 0.000000164 0.000000325 0.000000164 17 6 -0.000000298 -0.000000403 0.000002552 18 1 0.000000122 -0.000000033 -0.000000014 19 1 -0.000000184 0.000000001 -0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.013548794 RMS 0.003233861 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014463829 RMS 0.001652042 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00395 0.00111 0.00327 0.00848 0.00882 Eigenvalues --- 0.01562 0.01675 0.01776 0.01797 0.01931 Eigenvalues --- 0.01974 0.02044 0.02334 0.02674 0.02967 Eigenvalues --- 0.03869 0.04429 0.04454 0.05870 0.07674 Eigenvalues --- 0.08546 0.08588 0.10133 0.10397 0.10717 Eigenvalues --- 0.10776 0.10872 0.12878 0.14732 0.15245 Eigenvalues --- 0.17549 0.26035 0.26080 0.26835 0.26852 Eigenvalues --- 0.26956 0.27728 0.27933 0.28024 0.33111 Eigenvalues --- 0.35955 0.38432 0.40366 0.47553 0.53161 Eigenvalues --- 0.60064 0.65975 0.75241 0.761761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D8 D6 D7 D11 1 0.63372 -0.42431 -0.42356 -0.41798 0.09641 D9 D2 D10 D4 D3 1 0.09535 -0.09427 0.08823 0.08781 0.08224 Angle between quadratic step and forces= 70.18 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67535 -0.00059 0.00000 -0.00003 -0.00003 2.67533 R2 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R3 4.53534 0.01446 0.00000 0.00000 0.00000 4.53534 R4 4.62544 0.00822 0.00000 0.00000 0.00000 4.62544 R5 2.81218 0.00033 0.00000 0.00001 0.00001 2.81219 R6 2.79689 0.00015 0.00000 0.00000 0.00000 2.79689 R7 2.53706 0.00000 0.00000 0.00000 0.00000 2.53706 R8 2.79030 0.00014 0.00000 0.00001 0.00001 2.79031 R9 2.53700 0.00000 0.00000 0.00000 0.00000 2.53700 R10 2.06625 0.00000 0.00000 0.00000 0.00000 2.06626 R11 2.56573 0.00005 0.00000 -0.00001 -0.00001 2.56572 R12 2.06133 0.00000 0.00000 0.00000 0.00000 2.06133 R13 2.55653 0.00022 0.00000 0.00001 0.00001 2.55654 R14 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R15 2.74004 0.00027 0.00000 -0.00002 -0.00002 2.74002 R16 2.05540 0.00000 0.00000 0.00000 0.00000 2.05539 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R19 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 R20 2.04098 0.00000 0.00000 0.00000 0.00000 2.04098 A1 2.46419 0.00072 0.00000 0.00003 0.00003 2.46423 A2 1.79271 -0.00145 0.00000 -0.00001 -0.00001 1.79270 A3 2.02297 0.00072 0.00000 -0.00003 -0.00003 2.02295 A4 1.92862 0.00042 0.00000 0.00002 0.00002 1.92864 A5 2.03033 0.00014 0.00000 -0.00002 -0.00002 2.03032 A6 2.15050 -0.00007 0.00000 0.00001 0.00001 2.15051 A7 2.10208 -0.00007 0.00000 0.00001 0.00001 2.10209 A8 2.03499 0.00010 0.00000 0.00001 0.00001 2.03500 A9 2.14587 -0.00005 0.00000 0.00000 0.00000 2.14587 A10 2.10227 -0.00005 0.00000 -0.00001 -0.00001 2.10227 A11 1.48427 -0.00011 0.00000 0.00005 0.00005 1.48432 A12 1.76288 0.00012 0.00000 0.00001 0.00001 1.76289 A13 1.64850 -0.00016 0.00000 -0.00005 -0.00005 1.64845 A14 2.02796 0.00010 0.00000 0.00002 0.00002 2.02798 A15 2.12265 -0.00018 0.00000 0.00001 0.00001 2.12266 A16 2.11289 0.00010 0.00000 -0.00003 -0.00003 2.11286 A17 1.45163 0.00048 0.00000 0.00000 0.00000 1.45163 A18 1.76692 -0.00086 0.00000 0.00000 0.00000 1.76692 A19 1.55511 0.00060 0.00000 -0.00001 -0.00001 1.55510 A20 2.02895 0.00018 0.00000 -0.00001 -0.00001 2.02894 A21 2.13443 -0.00031 0.00000 0.00000 0.00000 2.13443 A22 2.11788 0.00011 0.00000 0.00001 0.00001 2.11789 A23 2.12613 -0.00002 0.00000 -0.00001 -0.00001 2.12613 A24 2.09567 0.00007 0.00000 0.00001 0.00001 2.09568 A25 2.05731 -0.00004 0.00000 -0.00001 -0.00001 2.05730 A26 2.09368 0.00022 0.00000 -0.00001 -0.00001 2.09367 A27 2.12728 -0.00013 0.00000 0.00000 0.00000 2.12728 A28 2.05822 -0.00007 0.00000 0.00001 0.00001 2.05823 A29 2.15747 0.00000 0.00000 0.00000 0.00000 2.15747 A30 2.15595 0.00000 0.00000 0.00000 0.00000 2.15595 A31 1.96974 0.00000 0.00000 0.00000 0.00000 1.96974 A32 2.15079 0.00000 0.00000 0.00000 0.00000 2.15079 A33 2.16098 0.00000 0.00000 0.00000 0.00000 2.16098 A34 1.97141 0.00000 0.00000 0.00000 0.00000 1.97141 D1 2.97430 -0.00001 0.00000 0.00004 0.00004 2.97434 D2 -0.06859 0.00011 0.00000 0.00007 0.00007 -0.06852 D3 1.17353 -0.00012 0.00000 -0.00006 -0.00006 1.17346 D4 -3.08939 -0.00003 0.00000 -0.00003 -0.00003 -3.08942 D5 -0.94538 0.00006 0.00000 -0.00008 -0.00008 -0.94546 D6 -1.89935 -0.00007 0.00000 -0.00004 -0.00004 -1.89939 D7 0.12092 0.00002 0.00000 -0.00002 -0.00002 0.12090 D8 2.26493 0.00011 0.00000 -0.00006 -0.00006 2.26487 D9 -1.06097 0.00030 0.00000 -0.00006 -0.00006 -1.06103 D10 -3.07666 0.00001 0.00000 -0.00005 -0.00005 -3.07672 D11 1.08029 -0.00015 0.00000 -0.00006 -0.00006 1.08023 D12 -0.03968 0.00016 0.00000 -0.00002 -0.00002 -0.03970 D13 3.11310 0.00032 0.00000 0.00003 0.00003 3.11313 D14 3.07711 0.00004 0.00000 -0.00002 -0.00002 3.07709 D15 -0.05329 0.00020 0.00000 0.00003 0.00003 -0.05325 D16 -1.32385 0.00004 0.00000 0.00003 0.00003 -1.32382 D17 -3.06637 -0.00005 0.00000 -0.00001 -0.00001 -3.06638 D18 0.28505 -0.00020 0.00000 0.00000 0.00000 0.28506 D19 1.84181 0.00015 0.00000 0.00003 0.00003 1.84184 D20 0.09929 0.00006 0.00000 -0.00001 -0.00001 0.09928 D21 -2.83248 -0.00009 0.00000 0.00000 0.00000 -2.83248 D22 -0.00396 0.00006 0.00000 0.00000 0.00000 -0.00395 D23 -3.13696 0.00006 0.00000 0.00001 0.00001 -3.13695 D24 3.11186 -0.00006 0.00000 0.00001 0.00001 3.11186 D25 -0.02114 -0.00006 0.00000 0.00001 0.00001 -0.02113 D26 1.26855 0.00101 0.00000 0.00001 0.00001 1.26855 D27 2.99981 0.00027 0.00000 0.00000 0.00000 2.99982 D28 -0.20774 -0.00007 0.00000 0.00002 0.00002 -0.20772 D29 -1.88394 0.00085 0.00000 -0.00005 -0.00005 -1.88398 D30 -0.15267 0.00011 0.00000 -0.00005 -0.00005 -0.15272 D31 2.92296 -0.00023 0.00000 -0.00003 -0.00003 2.92293 D32 -3.13533 -0.00009 0.00000 -0.00003 -0.00003 -3.13536 D33 0.00257 -0.00009 0.00000 -0.00004 -0.00004 0.00252 D34 0.01787 0.00009 0.00000 0.00003 0.00003 0.01790 D35 -3.12742 0.00008 0.00000 0.00001 0.00001 -3.12741 D36 -1.81439 -0.00016 0.00000 0.00007 0.00007 -1.81432 D37 1.22817 -0.00005 0.00000 0.00005 0.00005 1.22822 D38 2.95188 0.00007 0.00000 0.00004 0.00004 2.95192 D39 -0.28874 0.00018 0.00000 0.00002 0.00002 -0.28872 D40 0.03024 -0.00009 0.00000 0.00004 0.00004 0.03029 D41 3.07281 0.00002 0.00000 0.00002 0.00002 3.07283 D42 -1.19841 -0.00094 0.00000 0.00002 0.00002 -1.19839 D43 1.84515 -0.00070 0.00000 0.00002 0.00002 1.84516 D44 0.22124 0.00005 0.00000 0.00001 0.00001 0.22125 D45 -3.01839 0.00028 0.00000 0.00001 0.00001 -3.01838 D46 -2.98962 -0.00031 0.00000 0.00002 0.00002 -2.98960 D47 0.05393 -0.00007 0.00000 0.00002 0.00002 0.05396 D48 0.03113 -0.00009 0.00000 -0.00003 -0.00003 0.03110 D49 -3.01625 -0.00031 0.00000 -0.00003 -0.00003 -3.01628 D50 3.07754 0.00001 0.00000 -0.00005 -0.00005 3.07749 D51 0.03016 -0.00021 0.00000 -0.00005 -0.00005 0.03011 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000247 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in Energy=-8.800543D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4157 -DE/DX = -0.0006 ! ! R2 R(1,3) 1.4066 -DE/DX = 0.0 ! ! R3 R(1,6) 2.4 -DE/DX = 0.0145 ! ! R4 R(2,8) 2.4477 -DE/DX = 0.0082 ! ! R5 R(4,5) 1.4881 -DE/DX = 0.0003 ! ! R6 R(4,6) 1.4801 -DE/DX = 0.0001 ! ! R7 R(4,14) 1.3426 -DE/DX = 0.0 ! ! R8 R(5,8) 1.4766 -DE/DX = 0.0001 ! ! R9 R(5,17) 1.3425 -DE/DX = 0.0 ! ! R10 R(6,7) 1.0934 -DE/DX = 0.0 ! ! R11 R(6,10) 1.3577 -DE/DX = 0.0001 ! ! R12 R(8,9) 1.0908 -DE/DX = 0.0 ! ! R13 R(8,12) 1.3529 -DE/DX = 0.0002 ! ! R14 R(10,11) 1.089 -DE/DX = 0.0 ! ! R15 R(10,12) 1.45 -DE/DX = 0.0003 ! ! R16 R(12,13) 1.0877 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0805 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0802 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0806 -DE/DX = 0.0 ! ! R20 R(17,19) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,3) 141.1879 -DE/DX = 0.0007 ! ! A2 A(2,1,6) 102.7145 -DE/DX = -0.0015 ! ! A3 A(3,1,6) 115.9079 -DE/DX = 0.0007 ! ! A4 A(1,2,8) 110.5019 -DE/DX = 0.0004 ! ! A5 A(5,4,6) 116.3295 -DE/DX = 0.0001 ! ! A6 A(5,4,14) 123.2148 -DE/DX = -0.0001 ! ! A7 A(6,4,14) 120.4404 -DE/DX = -0.0001 ! ! A8 A(4,5,8) 116.5963 -DE/DX = 0.0001 ! ! A9 A(4,5,17) 122.9491 -DE/DX = -0.0001 ! ! A10 A(8,5,17) 120.4514 -DE/DX = 0.0 ! ! A11 A(1,6,4) 85.0422 -DE/DX = -0.0001 ! ! A12 A(1,6,7) 101.0058 -DE/DX = 0.0001 ! ! A13 A(1,6,10) 94.4521 -DE/DX = -0.0002 ! ! A14 A(4,6,7) 116.1935 -DE/DX = 0.0001 ! ! A15 A(4,6,10) 121.6191 -DE/DX = -0.0002 ! ! A16 A(7,6,10) 121.0597 -DE/DX = 0.0001 ! ! A17 A(2,8,5) 83.1724 -DE/DX = 0.0005 ! ! A18 A(2,8,9) 101.2369 -DE/DX = -0.0009 ! ! A19 A(2,8,12) 89.101 -DE/DX = 0.0006 ! ! A20 A(5,8,9) 116.2501 -DE/DX = 0.0002 ! ! A21 A(5,8,12) 122.2937 -DE/DX = -0.0003 ! ! A22 A(9,8,12) 121.3455 -DE/DX = 0.0001 ! ! A23 A(6,10,11) 121.8184 -DE/DX = 0.0 ! ! A24 A(6,10,12) 120.0729 -DE/DX = 0.0001 ! ! A25 A(11,10,12) 117.8749 -DE/DX = 0.0 ! ! A26 A(8,12,10) 119.9589 -DE/DX = 0.0002 ! ! A27 A(8,12,13) 121.8842 -DE/DX = -0.0001 ! ! A28 A(10,12,13) 117.9276 -DE/DX = -0.0001 ! ! A29 A(4,14,15) 123.6141 -DE/DX = 0.0 ! ! A30 A(4,14,16) 123.5267 -DE/DX = 0.0 ! ! A31 A(15,14,16) 112.8576 -DE/DX = 0.0 ! ! A32 A(5,17,18) 123.2312 -DE/DX = 0.0 ! ! A33 A(5,17,19) 123.8149 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.9536 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) 170.4148 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -3.93 -DE/DX = 0.0001 ! ! D3 D(2,1,6,4) 67.2381 -DE/DX = -0.0001 ! ! D4 D(2,1,6,7) -177.009 -DE/DX = 0.0 ! ! D5 D(2,1,6,10) -54.1665 -DE/DX = 0.0001 ! ! D6 D(3,1,6,4) -108.8247 -DE/DX = -0.0001 ! ! D7 D(3,1,6,7) 6.9282 -DE/DX = 0.0 ! ! D8 D(3,1,6,10) 129.7707 -DE/DX = 0.0001 ! ! D9 D(1,2,8,5) -60.7889 -DE/DX = 0.0003 ! ! D10 D(1,2,8,9) -176.2799 -DE/DX = 0.0 ! ! D11 D(1,2,8,12) 61.8961 -DE/DX = -0.0002 ! ! D12 D(6,4,5,8) -2.2736 -DE/DX = 0.0002 ! ! D13 D(6,4,5,17) 178.3677 -DE/DX = 0.0003 ! ! D14 D(14,4,5,8) 176.3056 -DE/DX = 0.0 ! ! D15 D(14,4,5,17) -3.0531 -DE/DX = 0.0002 ! ! D16 D(5,4,6,1) -75.8509 -DE/DX = 0.0 ! ! D17 D(5,4,6,7) -175.6901 -DE/DX = 0.0 ! ! D18 D(5,4,6,10) 16.3323 -DE/DX = -0.0002 ! ! D19 D(14,4,6,1) 105.5279 -DE/DX = 0.0002 ! ! D20 D(14,4,6,7) 5.6887 -DE/DX = 0.0001 ! ! D21 D(14,4,6,10) -162.289 -DE/DX = -0.0001 ! ! D22 D(5,4,14,15) -0.2267 -DE/DX = 0.0001 ! ! D23 D(5,4,14,16) -179.7343 -DE/DX = 0.0001 ! ! D24 D(6,4,14,15) 178.2963 -DE/DX = -0.0001 ! ! D25 D(6,4,14,16) -1.2113 -DE/DX = -0.0001 ! ! D26 D(4,5,8,2) 72.6825 -DE/DX = 0.001 ! ! D27 D(4,5,8,9) 171.8766 -DE/DX = 0.0003 ! ! D28 D(4,5,8,12) -11.9027 -DE/DX = -0.0001 ! ! D29 D(17,5,8,2) -107.9416 -DE/DX = 0.0008 ! ! D30 D(17,5,8,9) -8.7476 -DE/DX = 0.0001 ! ! D31 D(17,5,8,12) 167.4732 -DE/DX = -0.0002 ! ! D32 D(4,5,17,18) -179.6412 -DE/DX = -0.0001 ! ! D33 D(4,5,17,19) 0.1471 -DE/DX = -0.0001 ! ! D34 D(8,5,17,18) 1.0239 -DE/DX = 0.0001 ! ! D35 D(8,5,17,19) -179.1878 -DE/DX = 0.0001 ! ! D36 D(1,6,10,11) -103.957 -DE/DX = -0.0002 ! ! D37 D(1,6,10,12) 70.3691 -DE/DX = -0.0001 ! ! D38 D(4,6,10,11) 169.1303 -DE/DX = 0.0001 ! ! D39 D(4,6,10,12) -16.5436 -DE/DX = 0.0002 ! ! D40 D(7,6,10,11) 1.7328 -DE/DX = -0.0001 ! ! D41 D(7,6,10,12) 176.0588 -DE/DX = 0.0 ! ! D42 D(2,8,12,10) -68.6637 -DE/DX = -0.0009 ! ! D43 D(2,8,12,13) 105.7191 -DE/DX = -0.0007 ! ! D44 D(5,8,12,10) 12.6764 -DE/DX = 0.0 ! ! D45 D(5,8,12,13) -172.9408 -DE/DX = 0.0003 ! ! D46 D(9,8,12,10) -171.2927 -DE/DX = -0.0003 ! ! D47 D(9,8,12,13) 3.0901 -DE/DX = -0.0001 ! ! D48 D(6,10,12,8) 1.7837 -DE/DX = -0.0001 ! ! D49 D(6,10,12,13) -172.8186 -DE/DX = -0.0003 ! ! D50 D(11,10,12,8) 176.3303 -DE/DX = 0.0 ! ! 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(THE REST OF US WILL ESCAPE TO THE STARS) Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 18:07:10 2018.