Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14152. 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\EXO_TS_PM6_OPT_3454.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 1.65192 -0.15085 -0.45262 O 0.76723 -0.78367 -1.37506 O 2.32406 1.09733 -0.42504 C -0.02095 -1.40185 1.47352 H 0.48973 -2.07543 2.16124 C -0.88415 -1.98759 0.46846 H -0.96719 -3.07148 0.43466 C -1.48617 0.27491 -0.35174 C -2.24137 1.01008 -1.18352 H -2.29546 2.08862 -1.14894 H -2.8523 0.58174 -1.96497 C -0.64024 0.87173 0.71564 C -0.662 2.17748 1.0264 H -0.04471 2.61682 1.79686 H -1.2927 2.90026 0.52886 C 0.22044 -0.06455 1.47181 H 0.90676 0.38832 2.1927 C -1.46889 -1.19698 -0.46174 H -2.00541 -1.62399 -1.31071 Add virtual bond connecting atoms C16 and S1 Dist= 4.54D+00. Add virtual bond connecting atoms C18 and O2 Dist= 4.63D+00. The following ModRedundant input section has been read: B 2 18 F B 1 16 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4262 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4179 calculate D2E/DX2 analytically ! ! R3 R(1,16) 2.4 frozen, calculate D2E/DX2 analyt! ! R4 R(2,18) 2.4506 frozen, calculate D2E/DX2 analyt! ! R5 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4486 calculate D2E/DX2 analytically ! ! R7 R(4,16) 1.3589 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0876 calculate D2E/DX2 analytically ! ! R9 R(6,18) 1.3536 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.3426 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.487 calculate D2E/DX2 analytically ! ! R12 R(8,18) 1.4761 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0804 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0805 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.3424 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.4796 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0806 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0806 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0935 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.0913 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 134.2052 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 99.4732 calculate D2E/DX2 analytically ! ! A3 A(3,1,16) 103.6205 calculate D2E/DX2 analytically ! ! A4 A(1,2,18) 113.5667 calculate D2E/DX2 analytically ! ! A5 A(5,4,6) 117.8517 calculate D2E/DX2 analytically ! ! A6 A(5,4,16) 121.7258 calculate D2E/DX2 analytically ! ! A7 A(6,4,16) 120.1925 calculate D2E/DX2 analytically ! ! A8 A(4,6,7) 118.037 calculate D2E/DX2 analytically ! ! A9 A(4,6,18) 119.8703 calculate D2E/DX2 analytically ! ! A10 A(7,6,18) 121.8538 calculate D2E/DX2 analytically ! ! A11 A(9,8,12) 123.0185 calculate D2E/DX2 analytically ! ! A12 A(9,8,18) 120.4256 calculate D2E/DX2 analytically ! ! A13 A(12,8,18) 116.5554 calculate D2E/DX2 analytically ! ! A14 A(8,9,10) 123.7061 calculate D2E/DX2 analytically ! ! A15 A(8,9,11) 123.3008 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 112.9907 calculate D2E/DX2 analytically ! ! A17 A(8,12,13) 123.1862 calculate D2E/DX2 analytically ! ! A18 A(8,12,16) 116.3462 calculate D2E/DX2 analytically ! ! A19 A(13,12,16) 120.4405 calculate D2E/DX2 analytically ! ! A20 A(12,13,14) 123.4542 calculate D2E/DX2 analytically ! ! A21 A(12,13,15) 123.6055 calculate D2E/DX2 analytically ! ! A22 A(14,13,15) 112.9391 calculate D2E/DX2 analytically ! ! A23 A(1,16,4) 94.1047 calculate D2E/DX2 analytically ! ! A24 A(1,16,12) 87.7024 calculate D2E/DX2 analytically ! ! A25 A(1,16,17) 99.7382 calculate D2E/DX2 analytically ! ! A26 A(4,16,12) 121.3355 calculate D2E/DX2 analytically ! ! A27 A(4,16,17) 121.212 calculate D2E/DX2 analytically ! ! A28 A(12,16,17) 116.0996 calculate D2E/DX2 analytically ! ! A29 A(2,18,6) 87.733 calculate D2E/DX2 analytically ! ! A30 A(2,18,8) 82.5464 calculate D2E/DX2 analytically ! ! A31 A(2,18,19) 102.9835 calculate D2E/DX2 analytically ! ! A32 A(6,18,8) 122.4292 calculate D2E/DX2 analytically ! ! A33 A(6,18,19) 121.2274 calculate D2E/DX2 analytically ! ! A34 A(8,18,19) 116.2566 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,18) -116.6787 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,18) 3.0138 calculate D2E/DX2 analytically ! ! D3 D(2,1,16,4) 55.4602 calculate D2E/DX2 analytically ! ! D4 D(2,1,16,12) -65.8001 calculate D2E/DX2 analytically ! ! D5 D(2,1,16,17) 178.1063 calculate D2E/DX2 analytically ! ! D6 D(3,1,16,4) -164.3871 calculate D2E/DX2 analytically ! ! D7 D(3,1,16,12) 74.3527 calculate D2E/DX2 analytically ! ! D8 D(3,1,16,17) -41.7409 calculate D2E/DX2 analytically ! ! D9 D(1,2,18,6) -61.469 calculate D2E/DX2 analytically ! ! D10 D(1,2,18,8) 61.6534 calculate D2E/DX2 analytically ! ! D11 D(1,2,18,19) 176.9753 calculate D2E/DX2 analytically ! ! D12 D(5,4,6,7) -1.1645 calculate D2E/DX2 analytically ! ! D13 D(5,4,6,18) -175.6541 calculate D2E/DX2 analytically ! ! D14 D(16,4,6,7) 173.4213 calculate D2E/DX2 analytically ! ! D15 D(16,4,6,18) -1.0683 calculate D2E/DX2 analytically ! ! D16 D(5,4,16,1) 101.3293 calculate D2E/DX2 analytically ! ! D17 D(5,4,16,12) -168.8635 calculate D2E/DX2 analytically ! ! D18 D(5,4,16,17) -2.6613 calculate D2E/DX2 analytically ! ! D19 D(6,4,16,1) -73.0422 calculate D2E/DX2 analytically ! ! D20 D(6,4,16,12) 16.7651 calculate D2E/DX2 analytically ! ! D21 D(6,4,16,17) -177.0327 calculate D2E/DX2 analytically ! ! D22 D(4,6,18,2) 67.351 calculate D2E/DX2 analytically ! ! D23 D(4,6,18,8) -12.3396 calculate D2E/DX2 analytically ! ! D24 D(4,6,18,19) 171.1751 calculate D2E/DX2 analytically ! ! D25 D(7,6,18,2) -106.9222 calculate D2E/DX2 analytically ! ! D26 D(7,6,18,8) 173.3872 calculate D2E/DX2 analytically ! ! D27 D(7,6,18,19) -3.0982 calculate D2E/DX2 analytically ! ! D28 D(12,8,9,10) 0.1564 calculate D2E/DX2 analytically ! ! D29 D(12,8,9,11) 179.5587 calculate D2E/DX2 analytically ! ! D30 D(18,8,9,10) 179.8693 calculate D2E/DX2 analytically ! ! D31 D(18,8,9,11) -0.7285 calculate D2E/DX2 analytically ! ! D32 D(9,8,12,13) 6.9458 calculate D2E/DX2 analytically ! ! D33 D(9,8,12,16) -174.9438 calculate D2E/DX2 analytically ! ! D34 D(18,8,12,13) -172.7774 calculate D2E/DX2 analytically ! ! D35 D(18,8,12,16) 5.333 calculate D2E/DX2 analytically ! ! D36 D(9,8,18,2) 107.4022 calculate D2E/DX2 analytically ! ! D37 D(9,8,18,6) -170.0896 calculate D2E/DX2 analytically ! ! D38 D(9,8,18,19) 6.5594 calculate D2E/DX2 analytically ! ! D39 D(12,8,18,2) -72.8669 calculate D2E/DX2 analytically ! ! D40 D(12,8,18,6) 9.6412 calculate D2E/DX2 analytically ! ! D41 D(12,8,18,19) -173.7098 calculate D2E/DX2 analytically ! ! D42 D(8,12,13,14) -179.6004 calculate D2E/DX2 analytically ! ! D43 D(8,12,13,15) -0.0299 calculate D2E/DX2 analytically ! ! D44 D(16,12,13,14) 2.3637 calculate D2E/DX2 analytically ! ! D45 D(16,12,13,15) -178.0658 calculate D2E/DX2 analytically ! ! D46 D(8,12,16,1) 74.9238 calculate D2E/DX2 analytically ! ! D47 D(8,12,16,4) -18.4839 calculate D2E/DX2 analytically ! ! D48 D(8,12,16,17) 174.6447 calculate D2E/DX2 analytically ! ! D49 D(13,12,16,1) -106.9105 calculate D2E/DX2 analytically ! ! D50 D(13,12,16,4) 159.6818 calculate D2E/DX2 analytically ! ! D51 D(13,12,16,17) -7.1896 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 1.651924 -0.150845 -0.452617 2 8 0 0.767234 -0.783670 -1.375059 3 8 0 2.324064 1.097331 -0.425035 4 6 0 -0.020948 -1.401845 1.473522 5 1 0 0.489726 -2.075434 2.161241 6 6 0 -0.884153 -1.987593 0.468459 7 1 0 -0.967185 -3.071478 0.434659 8 6 0 -1.486167 0.274905 -0.351740 9 6 0 -2.241367 1.010083 -1.183515 10 1 0 -2.295464 2.088617 -1.148937 11 1 0 -2.852299 0.581738 -1.964973 12 6 0 -0.640235 0.871731 0.715635 13 6 0 -0.661998 2.177479 1.026396 14 1 0 -0.044705 2.616820 1.796861 15 1 0 -1.292696 2.900255 0.528856 16 6 0 0.220442 -0.064552 1.471808 17 1 0 0.906763 0.388318 2.192696 18 6 0 -1.468892 -1.196977 -0.461744 19 1 0 -2.005408 -1.623986 -1.310709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426199 0.000000 3 O 1.417913 2.620006 0.000000 4 C 2.841393 3.019567 3.917841 0.000000 5 H 3.447753 3.775061 4.485539 1.089710 0.000000 6 C 3.264002 2.752284 4.539575 1.448577 2.181919 7 H 4.022075 3.393723 5.380554 2.182264 2.468963 8 C 3.168447 2.691761 3.898669 2.879225 3.967785 9 C 4.127915 3.507979 4.628830 4.219894 5.307229 10 H 4.591506 4.204912 4.779824 4.922808 6.004489 11 H 4.807486 3.913228 5.425125 4.875900 5.937620 12 C 2.768477 3.015348 3.184194 2.475289 3.471652 13 C 3.600390 4.071621 3.491409 3.663663 4.549902 14 H 3.949515 4.720556 3.585629 4.031722 4.736627 15 H 4.352389 4.630282 4.152276 4.584518 5.531653 16 C 2.400000 2.986765 3.061570 1.358906 2.142773 17 H 2.800650 3.757912 3.060058 2.140687 2.498996 18 C 3.291499 2.450556 4.433025 2.425648 3.389384 19 H 4.035163 2.897898 5.189828 3.426276 4.299295 6 7 8 9 10 6 C 0.000000 7 H 1.087586 0.000000 8 C 2.480735 3.476499 0.000000 9 C 3.681998 4.571779 1.342633 0.000000 10 H 4.606871 5.558658 2.140102 1.080443 0.000000 11 H 4.049278 4.760029 2.136114 1.080460 1.801850 12 C 2.880334 3.966704 1.486974 2.487878 2.774387 13 C 4.208143 5.291015 2.489639 2.956506 2.721797 14 H 4.865177 5.921427 3.489823 4.036034 3.744682 15 H 4.905264 5.981340 2.775850 2.721202 2.116433 16 C 2.434117 3.395253 2.520530 3.777047 4.223059 17 H 3.438797 4.309590 3.494729 4.657909 4.930698 18 C 1.353614 2.137522 1.476088 2.447199 3.456962 19 H 2.134212 2.493882 2.189753 2.647673 3.727429 11 12 13 14 15 11 H 0.000000 12 C 3.487547 0.000000 13 C 4.036347 1.342395 0.000000 14 H 5.116203 2.137532 1.080596 0.000000 15 H 3.745272 2.139042 1.080616 1.801570 0.000000 16 C 4.655200 1.479591 2.450264 2.713986 3.459599 17 H 5.608402 2.192852 2.649974 2.455239 3.730390 18 C 2.708752 2.520406 3.775261 4.655604 4.218962 19 H 2.451633 3.492617 4.660252 5.611219 4.935657 16 17 18 19 16 C 0.000000 17 H 1.093530 0.000000 18 C 2.806218 3.899096 0.000000 19 H 3.889556 4.980357 1.091296 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 1.651924 -0.150845 -0.452617 2 8 0 0.767234 -0.783670 -1.375059 3 8 0 2.324064 1.097331 -0.425035 4 6 0 -0.020948 -1.401845 1.473522 5 1 0 0.489726 -2.075434 2.161241 6 6 0 -0.884153 -1.987593 0.468459 7 1 0 -0.967185 -3.071478 0.434659 8 6 0 -1.486167 0.274905 -0.351740 9 6 0 -2.241367 1.010083 -1.183515 10 1 0 -2.295464 2.088617 -1.148937 11 1 0 -2.852299 0.581738 -1.964973 12 6 0 -0.640235 0.871731 0.715635 13 6 0 -0.661998 2.177479 1.026396 14 1 0 -0.044705 2.616820 1.796861 15 1 0 -1.292696 2.900255 0.528856 16 6 0 0.220442 -0.064552 1.471808 17 1 0 0.906763 0.388318 2.192696 18 6 0 -1.468892 -1.196977 -0.461744 19 1 0 -2.005408 -1.623986 -1.310709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3055829 1.0289007 0.8841707 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 345.6987660957 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) = 0.670221952873E-03 A.U. after 19 cycles NFock= 18 Conv=0.63D-08 -V/T= 1.0000 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=1.43D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.81D-03 Max=9.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.18D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.37D-06 Max=6.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.07D-07 Max=8.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.88D-09 Max=3.11D-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 -- -1.17527 -1.10517 -1.08761 -1.01648 -0.99349 Alpha occ. eigenvalues -- -0.90575 -0.84314 -0.77092 -0.73398 -0.72050 Alpha occ. eigenvalues -- -0.63326 -0.60828 -0.59762 -0.57089 -0.53713 Alpha occ. eigenvalues -- -0.53652 -0.52994 -0.52594 -0.50965 -0.49044 Alpha occ. eigenvalues -- -0.47532 -0.45347 -0.43446 -0.43066 -0.42792 Alpha occ. eigenvalues -- -0.40375 -0.39152 -0.34449 -0.31601 Alpha virt. eigenvalues -- -0.03632 -0.00499 0.02382 0.03396 0.03863 Alpha virt. eigenvalues -- 0.08859 0.11136 0.13492 0.13766 0.15045 Alpha virt. eigenvalues -- 0.16249 0.17989 0.19080 0.19508 0.20553 Alpha virt. eigenvalues -- 0.20970 0.21477 0.21552 0.21870 0.22230 Alpha virt. eigenvalues -- 0.22476 0.22602 0.23675 0.30102 0.30963 Alpha virt. eigenvalues -- 0.31444 0.32261 0.35123 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.835875 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.606104 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.606633 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.074551 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856987 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.216324 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 H 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 0.843633 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.967613 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.338453 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.841500 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.841682 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.961753 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 4.340252 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839625 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839709 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.255273 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.835200 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.048419 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 H 0.000000 6 C 0.000000 7 H 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 C 0.000000 19 H 0.850413 Mulliken charges: 1 1 S 1.164125 2 O -0.606104 3 O -0.606633 4 C -0.074551 5 H 0.143013 6 C -0.216324 7 H 0.156367 8 C 0.032387 9 C -0.338453 10 H 0.158500 11 H 0.158318 12 C 0.038247 13 C -0.340252 14 H 0.160375 15 H 0.160291 16 C -0.255273 17 H 0.164800 18 C -0.048419 19 H 0.149587 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.164125 2 O -0.606104 3 O -0.606633 4 C 0.068462 6 C -0.059958 8 C 0.032387 9 C -0.021635 12 C 0.038247 13 C -0.019586 16 C -0.090473 18 C 0.101168 APT charges: 1 1 S 1.164125 2 O -0.606104 3 O -0.606633 4 C -0.074551 5 H 0.143013 6 C -0.216324 7 H 0.156367 8 C 0.032387 9 C -0.338453 10 H 0.158500 11 H 0.158318 12 C 0.038247 13 C -0.340252 14 H 0.160375 15 H 0.160291 16 C -0.255273 17 H 0.164800 18 C -0.048419 19 H 0.149587 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.164125 2 O -0.606104 3 O -0.606633 4 C 0.068462 6 C -0.059958 8 C 0.032387 9 C -0.021635 12 C 0.038247 13 C -0.019586 16 C -0.090473 18 C 0.101168 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7726 Y= -0.9287 Z= 1.8665 Tot= 2.2233 N-N= 3.456987660957D+02 E-N=-6.197539785024D+02 KE=-3.450305631540D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.323 17.018 113.832 32.870 3.386 65.343 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 0.008537064 -0.000590052 -0.011492383 2 8 0.005861332 0.001094722 -0.002424046 3 8 0.000010874 0.000044004 -0.000000850 4 6 0.000027269 0.000012307 -0.000002436 5 1 -0.000003973 -0.000005751 -0.000001541 6 6 -0.000018402 -0.000007553 -0.000018893 7 1 0.000007734 0.000001070 0.000005260 8 6 0.000012013 0.000007558 0.000002617 9 6 0.000007340 -0.000001190 -0.000002727 10 1 -0.000002741 -0.000000628 0.000003912 11 1 0.000003877 -0.000000252 -0.000000759 12 6 -0.000009003 0.000006151 -0.000003665 13 6 -0.000005281 -0.000014570 0.000002100 14 1 0.000006286 0.000000649 -0.000005020 15 1 0.000000214 -0.000001641 0.000001239 16 6 -0.008565769 0.000542502 0.011534933 17 1 -0.000006070 0.000001678 0.000001296 18 6 -0.005853823 -0.001091898 0.002396494 19 1 -0.000008939 0.000002893 0.000004467 ------------------------------------------------------------------- Cartesian Forces: Max 0.011534933 RMS 0.002945895 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013354293 RMS 0.001503451 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 --- 0.00110 0.00265 0.00848 0.00881 0.01036 Eigenvalues --- 0.01590 0.01681 0.01778 0.01874 0.01927 Eigenvalues --- 0.02041 0.02330 0.02491 0.02774 0.02997 Eigenvalues --- 0.04148 0.04438 0.04492 0.06057 0.07666 Eigenvalues --- 0.08553 0.08596 0.10067 0.10401 0.10738 Eigenvalues --- 0.10786 0.10883 0.12933 0.14768 0.15289 Eigenvalues --- 0.17577 0.26024 0.26066 0.26821 0.26843 Eigenvalues --- 0.26944 0.27725 0.27920 0.28014 0.33280 Eigenvalues --- 0.36100 0.38218 0.40383 0.46930 0.52348 Eigenvalues --- 0.59929 0.65541 0.75250 0.761961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D32 D33 D34 D35 D37 1 0.33561 0.30669 0.30245 0.27353 -0.24028 D38 D50 D40 D36 D51 1 -0.22264 -0.21390 -0.20807 -0.19823 -0.19628 RFO step: Lambda0=1.101092586D-03 Lambda=-1.74538576D-07. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.009 Iteration 1 RMS(Cart)= 0.19753203 RMS(Int)= 0.13988267 Iteration 2 RMS(Cart)= 0.16311711 RMS(Int)= 0.06149363 Iteration 3 RMS(Cart)= 0.11263018 RMS(Int)= 0.01305526 Iteration 4 RMS(Cart)= 0.00890029 RMS(Int)= 0.01187837 Iteration 5 RMS(Cart)= 0.00005942 RMS(Int)= 0.01187832 Iteration 6 RMS(Cart)= 0.00000039 RMS(Int)= 0.01187832 Iteration 1 RMS(Cart)= 0.00016788 RMS(Int)= 0.00007026 Iteration 2 RMS(Cart)= 0.00003697 RMS(Int)= 0.00007593 Iteration 3 RMS(Cart)= 0.00000809 RMS(Int)= 0.00007851 Iteration 4 RMS(Cart)= 0.00000176 RMS(Int)= 0.00007913 Iteration 5 RMS(Cart)= 0.00000038 RMS(Int)= 0.00007926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69513 -0.00043 0.00000 -0.00424 -0.00535 2.68978 R2 2.67947 0.00004 0.00000 -0.00340 -0.00340 2.67607 R3 4.53534 0.01335 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.00711 0.00000 0.00000 0.00000 4.63088 R5 2.05925 0.00000 0.00000 0.00003 0.00003 2.05929 R6 2.73741 0.00024 0.00000 -0.00149 0.00415 2.74157 R7 2.56796 0.00007 0.00000 -0.00082 0.00305 2.57101 R8 2.05524 0.00000 0.00000 -0.00027 -0.00027 2.05497 R9 2.55796 0.00015 0.00000 -0.00171 0.00015 2.55811 R10 2.53721 -0.00001 0.00000 0.00065 0.00065 2.53786 R11 2.80997 0.00026 0.00000 -0.00185 -0.00592 2.80405 R12 2.78940 0.00013 0.00000 0.00197 0.00084 2.79025 R13 2.04174 0.00000 0.00000 -0.00031 -0.00031 2.04143 R14 2.04177 0.00000 0.00000 -0.00110 -0.00110 2.04067 R15 2.53676 -0.00002 0.00000 0.00487 0.00487 2.54163 R16 2.79602 0.00007 0.00000 -0.00008 -0.00298 2.79304 R17 2.04203 0.00000 0.00000 0.00187 0.00187 2.04390 R18 2.04207 0.00000 0.00000 0.00140 0.00140 2.04347 R19 2.06647 0.00000 0.00000 0.00343 0.00343 2.06990 R20 2.06225 0.00000 0.00000 -0.00121 -0.00121 2.06104 A1 2.34232 0.00033 0.00000 0.03317 0.02952 2.37185 A2 1.73614 -0.00145 0.00000 -0.00601 -0.02592 1.71022 A3 1.80852 0.00061 0.00000 0.00605 0.01733 1.82585 A4 1.98211 0.00055 0.00000 0.01670 -0.00304 1.97908 A5 2.05690 -0.00005 0.00000 0.00281 0.00807 2.06497 A6 2.12452 -0.00001 0.00000 -0.00238 0.00301 2.12753 A7 2.09776 0.00007 0.00000 -0.00095 -0.01159 2.08617 A8 2.06013 -0.00005 0.00000 0.00103 0.00734 2.06748 A9 2.09213 0.00015 0.00000 -0.00479 -0.01748 2.07465 A10 2.12675 -0.00009 0.00000 0.00302 0.00919 2.13594 A11 2.14708 -0.00005 0.00000 0.00872 0.03559 2.18267 A12 2.10182 -0.00005 0.00000 -0.02064 0.00589 2.10771 A13 2.03428 0.00010 0.00000 0.01158 -0.04488 1.98940 A14 2.15908 0.00000 0.00000 0.00126 0.00121 2.16029 A15 2.15201 0.00000 0.00000 0.00161 0.00156 2.15357 A16 1.97206 0.00000 0.00000 -0.00272 -0.00277 1.96929 A17 2.15001 -0.00005 0.00000 -0.00311 0.02320 2.17321 A18 2.03062 0.00011 0.00000 0.01279 -0.04212 1.98850 A19 2.10208 -0.00006 0.00000 -0.00767 0.01861 2.12069 A20 2.15468 0.00000 0.00000 0.00141 0.00139 2.15608 A21 2.15732 0.00000 0.00000 0.00121 0.00119 2.15851 A22 1.97116 0.00000 0.00000 -0.00270 -0.00272 1.96844 A23 1.64244 -0.00019 0.00000 -0.01347 -0.01277 1.62967 A24 1.53070 -0.00010 0.00000 -0.06704 -0.07237 1.45832 A25 1.74076 0.00016 0.00000 0.04267 0.04661 1.78737 A26 2.11770 -0.00014 0.00000 0.03604 0.01396 2.13167 A27 2.11555 0.00007 0.00000 -0.01455 -0.00980 2.10575 A28 2.02632 0.00009 0.00000 -0.01211 0.00425 2.03058 A29 1.53123 0.00056 0.00000 0.02360 0.02501 1.55624 A30 1.44071 0.00043 0.00000 0.10542 0.09573 1.53644 A31 1.79740 -0.00080 0.00000 -0.09764 -0.09380 1.70360 A32 2.13679 -0.00025 0.00000 -0.01663 -0.04284 2.09395 A33 2.11582 0.00011 0.00000 0.00876 0.01571 2.13152 A34 2.02906 0.00012 0.00000 0.00565 0.02453 2.05359 D1 -2.03643 0.00038 0.00000 -0.31197 -0.30168 -2.33810 D2 0.05260 -0.00016 0.00000 -0.28492 -0.28371 -0.23111 D3 0.96796 0.00002 0.00000 0.24014 0.24460 1.21256 D4 -1.14843 0.00016 0.00000 0.20796 0.23209 -0.91634 D5 3.10854 0.00008 0.00000 0.23007 0.24035 -2.93429 D6 -2.86910 -0.00009 0.00000 0.27871 0.27351 -2.59559 D7 1.29770 0.00005 0.00000 0.24653 0.26100 1.55870 D8 -0.72852 -0.00003 0.00000 0.26863 0.26926 -0.45925 D9 -1.07284 0.00021 0.00000 0.26465 0.26057 -0.81227 D10 1.07606 -0.00020 0.00000 0.22946 0.20661 1.28267 D11 3.08880 0.00003 0.00000 0.25910 0.24724 -2.94714 D12 -0.02032 0.00020 0.00000 -0.17951 -0.17947 -0.19980 D13 -3.06574 0.00000 0.00000 -0.17108 -0.16971 3.04773 D14 3.02677 0.00029 0.00000 -0.18578 -0.18498 2.84180 D15 -0.01864 0.00009 0.00000 -0.17735 -0.17522 -0.19386 D16 1.76853 0.00017 0.00000 0.05964 0.06471 1.83324 D17 -2.94722 -0.00007 0.00000 -0.02467 -0.02783 -2.97505 D18 -0.04645 0.00010 0.00000 0.02076 0.01974 -0.02671 D19 -1.27483 0.00008 0.00000 0.06587 0.07018 -1.20465 D20 0.29261 -0.00017 0.00000 -0.01844 -0.02236 0.27025 D21 -3.08980 0.00000 0.00000 0.02698 0.02521 -3.06459 D22 1.17550 0.00087 0.00000 0.06971 0.06278 1.23828 D23 -0.21537 -0.00005 0.00000 -0.07427 -0.06908 -0.28444 D24 2.98757 0.00030 0.00000 -0.02950 -0.03073 2.95684 D25 -1.86614 0.00066 0.00000 0.07861 0.07313 -1.79301 D26 3.02618 -0.00026 0.00000 -0.06537 -0.05873 2.96745 D27 -0.05407 0.00008 0.00000 -0.02061 -0.02038 -0.07445 D28 0.00273 0.00007 0.00000 -0.01668 -0.01352 -0.01079 D29 3.13389 0.00007 0.00000 0.00349 0.00664 3.14053 D30 3.13931 -0.00008 0.00000 -0.09951 -0.10266 3.03665 D31 -0.01271 -0.00008 0.00000 -0.07934 -0.08249 -0.09520 D32 0.12123 -0.00019 0.00000 -0.80897 -0.80893 -0.68770 D33 -3.05335 -0.00029 0.00000 -0.73926 -0.73373 2.49611 D34 -3.01553 -0.00005 0.00000 -0.72903 -0.72523 2.54242 D35 0.09308 -0.00015 0.00000 -0.65933 -0.65003 -0.55695 D36 1.87452 -0.00079 0.00000 0.47781 0.48108 2.35560 D37 -2.96862 0.00022 0.00000 0.57918 0.57518 -2.39344 D38 0.11448 -0.00010 0.00000 0.53665 0.53836 0.65285 D39 -1.27177 -0.00093 0.00000 0.40016 0.40145 -0.87032 D40 0.16827 0.00008 0.00000 0.50154 0.49556 0.66383 D41 -3.03181 -0.00024 0.00000 0.45901 0.45874 -2.57307 D42 -3.13462 -0.00004 0.00000 0.01086 0.01423 -3.12039 D43 -0.00052 -0.00005 0.00000 -0.00239 0.00097 0.00045 D44 0.04125 0.00006 0.00000 -0.06196 -0.06532 -0.02407 D45 -3.10783 0.00005 0.00000 -0.07521 -0.07858 3.09677 D46 1.30767 -0.00009 0.00000 0.39121 0.38314 1.69081 D47 -0.32261 0.00020 0.00000 0.44785 0.44364 0.12104 D48 3.04812 0.00004 0.00000 0.40538 0.39993 -2.83513 D49 -1.86594 -0.00018 0.00000 0.45895 0.45596 -1.40998 D50 2.78697 0.00010 0.00000 0.51559 0.51646 -2.97975 D51 -0.12548 -0.00006 0.00000 0.47312 0.47275 0.34727 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 1.441415 0.001800 NO RMS Displacement 0.464031 0.001200 NO Predicted change in Energy= 3.169888D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.764658 -0.114801 -0.114965 2 8 0 0.965916 -0.412428 -1.254882 3 8 0 2.643446 0.927984 0.266754 4 6 0 -0.214978 -1.393431 1.447529 5 1 0 0.116134 -2.073372 2.232100 6 6 0 -0.793662 -1.960858 0.244243 7 1 0 -0.706080 -3.032678 0.082800 8 6 0 -1.608156 0.276302 -0.340224 9 6 0 -2.746036 0.858870 -0.751842 10 1 0 -3.058228 1.847668 -0.448832 11 1 0 -3.451283 0.381998 -1.416186 12 6 0 -0.613651 0.896783 0.569584 13 6 0 -0.247788 2.190444 0.530338 14 1 0 0.493267 2.622060 1.189405 15 1 0 -0.648641 2.905776 -0.174608 16 6 0 0.006356 -0.052854 1.517376 17 1 0 0.507734 0.385781 2.386859 18 6 0 -1.308925 -1.126837 -0.689246 19 1 0 -1.601447 -1.475507 -1.680402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.423370 0.000000 3 O 1.416114 2.631765 0.000000 4 C 2.827586 3.108039 3.867013 0.000000 5 H 3.473089 3.954732 4.388397 1.089727 0.000000 6 C 3.175210 2.782288 4.489948 1.450774 2.189055 7 H 3.828533 3.383885 5.190377 2.188789 2.493149 8 C 3.402877 2.817231 4.343873 2.815140 3.887285 9 C 4.658327 3.955735 5.485330 4.039351 5.068922 10 H 5.217565 4.685241 5.819534 4.710093 5.713013 11 H 5.398706 4.490966 6.346347 4.671903 5.662622 12 C 2.673623 2.745494 3.271293 2.484916 3.481144 13 C 3.127380 3.381571 3.165836 3.699524 4.605275 14 H 3.287586 3.925054 2.888676 4.085634 4.824575 15 H 3.866711 3.845031 3.865786 4.615471 5.582924 16 C 2.400000 2.955582 3.079017 1.360520 2.146014 17 H 2.844215 3.756240 3.057792 2.137814 2.494942 18 C 3.286476 2.450556 4.556036 2.415285 3.385407 19 H 3.953831 2.811149 5.252362 3.422424 4.314533 6 7 8 9 10 6 C 0.000000 7 H 1.087443 0.000000 8 C 2.451507 3.455725 0.000000 9 C 3.571389 4.472382 1.342978 0.000000 10 H 4.484805 5.443621 2.140957 1.080277 0.000000 11 H 3.912665 4.630671 2.136816 1.079876 1.799571 12 C 2.881729 3.960576 1.483842 2.508919 2.813772 13 C 4.196801 5.262255 2.504480 3.107784 2.995804 14 H 4.853108 5.885497 3.501189 4.167777 3.987057 15 H 4.886778 5.944308 2.803967 2.986987 2.645922 16 C 2.429275 3.383035 2.483077 3.681882 4.107266 17 H 3.433824 4.297429 3.453397 4.545578 4.784803 18 C 1.353694 2.142827 1.476535 2.451988 3.459124 19 H 2.142975 2.517011 2.205665 2.760729 3.831771 11 12 13 14 15 11 H 0.000000 12 C 3.501491 0.000000 13 C 4.161948 1.344974 0.000000 14 H 5.231296 2.141501 1.081584 0.000000 15 H 3.970614 2.142685 1.081357 1.801383 0.000000 16 C 4.555233 1.478015 2.463984 2.738578 3.470637 17 H 5.489716 2.195704 2.697089 2.536739 3.774744 18 C 2.719324 2.482558 3.690224 4.564149 4.118592 19 H 2.634773 3.415543 4.489873 5.423438 4.729788 16 17 18 19 16 C 0.000000 17 H 1.095345 0.000000 18 C 2.784347 3.879521 0.000000 19 H 3.851592 4.945266 1.090656 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 1.672313 -0.254412 -0.411476 2 8 0 0.721285 -0.484314 -1.445241 3 8 0 2.662063 0.720996 -0.138799 4 6 0 -0.186044 -1.408585 1.380070 5 1 0 0.190083 -2.117806 2.116982 6 6 0 -0.945861 -1.922234 0.255976 7 1 0 -0.953981 -2.995846 0.083277 8 6 0 -1.666984 0.371850 -0.220518 9 6 0 -2.803036 1.036067 -0.488454 10 1 0 -3.005786 2.040988 -0.147830 11 1 0 -3.615897 0.616030 -1.062003 12 6 0 -0.527672 0.912587 0.561375 13 6 0 -0.079636 2.178104 0.479617 14 1 0 0.764861 2.550567 1.043462 15 1 0 -0.512590 2.926653 -0.169657 16 6 0 0.135535 -0.087359 1.424390 17 1 0 0.768972 0.306577 2.226483 18 6 0 -1.511719 -1.045027 -0.605884 19 1 0 -1.946963 -1.362458 -1.554214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5428490 0.9630326 0.8130215 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 345.9784387161 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998938 -0.015903 -0.020665 0.037991 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) = 0.536722397345E-02 A.U. after 17 cycles NFock= 16 Conv=0.39D-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 0.013190819 -0.000773806 -0.010669509 2 8 0.006754381 -0.000480009 -0.003610639 3 8 -0.000084019 0.000626240 0.000088376 4 6 0.000955413 0.001937494 0.001505824 5 1 0.000132147 0.000247124 -0.000552008 6 6 -0.000220780 -0.000074306 -0.002021438 7 1 0.000001631 0.000581037 0.000277923 8 6 -0.005134879 0.004203875 -0.003829305 9 6 0.006306045 0.000351555 0.001826407 10 1 0.001427193 0.000201861 -0.000178427 11 1 0.000134760 -0.000484437 0.000183032 12 6 0.000047349 0.008022214 0.001182280 13 6 -0.005191934 -0.004501932 -0.000614181 14 1 0.000036921 -0.000039529 0.000239981 15 1 -0.000987720 -0.000885646 0.000443801 16 6 -0.008776303 -0.003051369 0.016198100 17 1 -0.000268870 0.000292719 -0.001005829 18 6 -0.007450275 -0.007212474 -0.000244699 19 1 -0.000871878 0.001039388 0.000780312 ------------------------------------------------------------------- Cartesian Forces: Max 0.016198100 RMS 0.004269887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016520362 RMS 0.002503824 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 --- 0.00208 0.00265 0.00848 0.00881 0.01033 Eigenvalues --- 0.01590 0.01676 0.01778 0.01868 0.01920 Eigenvalues --- 0.02032 0.02323 0.02489 0.02767 0.02957 Eigenvalues --- 0.04146 0.04435 0.04489 0.06048 0.07637 Eigenvalues --- 0.08551 0.08594 0.09712 0.10390 0.10721 Eigenvalues --- 0.10773 0.10882 0.12416 0.13536 0.15231 Eigenvalues --- 0.17492 0.25888 0.25993 0.26774 0.26842 Eigenvalues --- 0.26921 0.27713 0.27919 0.28013 0.32913 Eigenvalues --- 0.35704 0.38122 0.39445 0.46685 0.52339 Eigenvalues --- 0.59342 0.65395 0.75092 0.761861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D32 D33 D34 D35 D37 1 0.31800 0.29059 0.27554 0.24813 -0.22979 D38 D36 D50 D40 D41 1 -0.22550 -0.19634 -0.19471 -0.18934 -0.18505 RFO step: Lambda0=6.049725290D-03 Lambda=-1.66655835D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.18352676 RMS(Int)= 0.03008679 Iteration 2 RMS(Cart)= 0.05178727 RMS(Int)= 0.00412556 Iteration 3 RMS(Cart)= 0.00155414 RMS(Int)= 0.00400987 Iteration 4 RMS(Cart)= 0.00000294 RMS(Int)= 0.00400987 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00400987 Iteration 1 RMS(Cart)= 0.00004185 RMS(Int)= 0.00001748 Iteration 2 RMS(Cart)= 0.00000931 RMS(Int)= 0.00001892 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00001958 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00001974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68978 0.00183 0.00000 0.00125 0.00230 2.69208 R2 2.67607 0.00043 0.00000 -0.00305 -0.00305 2.67302 R3 4.53534 0.01652 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.00843 0.00000 0.00000 0.00000 4.63088 R5 2.05929 -0.00051 0.00000 -0.00210 -0.00210 2.05719 R6 2.74157 0.00337 0.00000 0.01530 0.01451 2.75607 R7 2.57101 -0.00095 0.00000 -0.00247 -0.00211 2.56890 R8 2.05497 -0.00061 0.00000 -0.00250 -0.00250 2.05247 R9 2.55811 0.00027 0.00000 -0.00324 -0.00418 2.55393 R10 2.53786 -0.00720 0.00000 -0.01473 -0.01473 2.52313 R11 2.80405 -0.00096 0.00000 0.00305 0.00304 2.80709 R12 2.79025 0.00377 0.00000 0.01258 0.01363 2.80388 R13 2.04143 -0.00028 0.00000 0.00122 0.00122 2.04264 R14 2.04067 0.00001 0.00000 0.00025 0.00025 2.04092 R15 2.54163 -0.00689 0.00000 -0.01267 -0.01267 2.52897 R16 2.79304 0.00428 0.00000 0.01275 0.01208 2.80513 R17 2.04390 0.00016 0.00000 0.00196 0.00196 2.04586 R18 2.04347 -0.00051 0.00000 0.00109 0.00109 2.04455 R19 2.06990 -0.00080 0.00000 -0.00539 -0.00539 2.06451 R20 2.06104 -0.00081 0.00000 -0.00836 -0.00836 2.05268 A1 2.37185 0.00008 0.00000 0.03981 0.04015 2.41200 A2 1.71022 -0.00077 0.00000 0.00297 -0.01203 1.69819 A3 1.82585 0.00047 0.00000 -0.03328 -0.02302 1.80283 A4 1.97908 0.00063 0.00000 -0.04852 -0.06309 1.91598 A5 2.06497 -0.00049 0.00000 -0.00306 -0.00189 2.06308 A6 2.12753 -0.00030 0.00000 0.00601 0.00743 2.13496 A7 2.08617 0.00083 0.00000 -0.00277 -0.00553 2.08064 A8 2.06748 -0.00060 0.00000 -0.00690 -0.00627 2.06121 A9 2.07465 0.00099 0.00000 -0.00113 -0.00326 2.07139 A10 2.13594 -0.00038 0.00000 0.00565 0.00656 2.14250 A11 2.18267 -0.00498 0.00000 -0.00360 0.00228 2.18495 A12 2.10771 0.00377 0.00000 0.03755 0.04263 2.15034 A13 1.98940 0.00120 0.00000 -0.03974 -0.05319 1.93621 A14 2.16029 -0.00118 0.00000 -0.01080 -0.01083 2.14946 A15 2.15357 0.00012 0.00000 0.00115 0.00112 2.15469 A16 1.96929 0.00106 0.00000 0.00976 0.00973 1.97902 A17 2.17321 -0.00525 0.00000 -0.01260 -0.00832 2.16489 A18 1.98850 0.00094 0.00000 -0.03153 -0.04067 1.94783 A19 2.12069 0.00432 0.00000 0.04311 0.04746 2.16815 A20 2.15608 0.00050 0.00000 0.00632 0.00624 2.16232 A21 2.15851 -0.00129 0.00000 -0.01174 -0.01182 2.14669 A22 1.96844 0.00080 0.00000 0.00581 0.00573 1.97417 A23 1.62967 -0.00202 0.00000 -0.09112 -0.09201 1.53766 A24 1.45832 0.00136 0.00000 0.03465 0.02779 1.48611 A25 1.78737 0.00089 0.00000 0.05853 0.06439 1.85176 A26 2.13167 -0.00140 0.00000 -0.01982 -0.02367 2.10800 A27 2.10575 0.00124 0.00000 0.02970 0.03072 2.13647 A28 2.03058 0.00009 0.00000 -0.01013 -0.00706 2.02351 A29 1.55624 -0.00105 0.00000 -0.00477 -0.00582 1.55042 A30 1.53644 0.00153 0.00000 0.05577 0.05153 1.58797 A31 1.70360 -0.00065 0.00000 -0.06584 -0.06093 1.64267 A32 2.09395 -0.00161 0.00000 -0.04384 -0.04777 2.04618 A33 2.13152 0.00141 0.00000 0.03240 0.03187 2.16339 A34 2.05359 0.00020 0.00000 0.01262 0.01721 2.07080 D1 -2.33810 0.00088 0.00000 -0.23041 -0.22283 -2.56094 D2 -0.23111 0.00074 0.00000 -0.25004 -0.24574 -0.47684 D3 1.21256 -0.00077 0.00000 0.22649 0.22985 1.44241 D4 -0.91634 0.00045 0.00000 0.23770 0.24499 -0.67135 D5 -2.93429 0.00011 0.00000 0.24265 0.24499 -2.68930 D6 -2.59559 -0.00087 0.00000 0.25645 0.25707 -2.33852 D7 1.55870 0.00035 0.00000 0.26766 0.27222 1.83091 D8 -0.45925 0.00001 0.00000 0.27260 0.27222 -0.18703 D9 -0.81227 0.00016 0.00000 0.22929 0.22512 -0.58714 D10 1.28267 -0.00145 0.00000 0.18358 0.17616 1.45883 D11 -2.94714 -0.00107 0.00000 0.20167 0.19649 -2.75065 D12 -0.19980 0.00051 0.00000 -0.10239 -0.10244 -0.30224 D13 3.04773 0.00040 0.00000 -0.07819 -0.07588 2.97185 D14 2.84180 0.00097 0.00000 -0.10009 -0.10189 2.73991 D15 -0.19386 0.00086 0.00000 -0.07589 -0.07532 -0.26918 D16 1.83324 0.00001 0.00000 0.01454 0.01905 1.85229 D17 -2.97505 0.00035 0.00000 -0.00150 -0.00357 -2.97862 D18 -0.02671 -0.00005 0.00000 -0.00404 -0.00444 -0.03115 D19 -1.20465 -0.00046 0.00000 0.01271 0.01906 -1.18558 D20 0.27025 -0.00012 0.00000 -0.00333 -0.00356 0.26669 D21 -3.06459 -0.00052 0.00000 -0.00587 -0.00443 -3.06902 D22 1.23828 0.00140 0.00000 0.03733 0.03066 1.26894 D23 -0.28444 0.00017 0.00000 -0.02620 -0.02624 -0.31069 D24 2.95684 0.00007 0.00000 -0.04106 -0.04417 2.91267 D25 -1.79301 0.00129 0.00000 0.06334 0.05939 -1.73363 D26 2.96745 0.00006 0.00000 -0.00019 0.00248 2.96993 D27 -0.07445 -0.00004 0.00000 -0.01504 -0.01544 -0.08989 D28 -0.01079 0.00084 0.00000 0.06487 0.06641 0.05561 D29 3.14053 0.00030 0.00000 0.04842 0.04995 -3.09270 D30 3.03665 0.00069 0.00000 -0.01669 -0.01823 3.01843 D31 -0.09520 0.00016 0.00000 -0.03315 -0.03468 -0.12989 D32 -0.68770 0.00164 0.00000 -0.36323 -0.36169 -1.04939 D33 2.49611 0.00143 0.00000 -0.33690 -0.33345 2.16266 D34 2.54242 0.00163 0.00000 -0.29011 -0.29023 2.25219 D35 -0.55695 0.00142 0.00000 -0.26378 -0.26199 -0.81894 D36 2.35560 -0.00074 0.00000 0.24184 0.24622 2.60182 D37 -2.39344 -0.00098 0.00000 0.27103 0.26879 -2.12465 D38 0.65285 -0.00081 0.00000 0.28654 0.28682 0.93967 D39 -0.87032 -0.00121 0.00000 0.17011 0.17430 -0.69601 D40 0.66383 -0.00145 0.00000 0.19929 0.19687 0.86071 D41 -2.57307 -0.00128 0.00000 0.21481 0.21490 -2.35817 D42 -3.12039 -0.00016 0.00000 0.00637 0.00833 -3.11206 D43 0.00045 0.00062 0.00000 0.03163 0.03360 0.03405 D44 -0.02407 -0.00004 0.00000 -0.02369 -0.02565 -0.04972 D45 3.09677 0.00074 0.00000 0.00158 -0.00039 3.09639 D46 1.69081 -0.00254 0.00000 0.08964 0.08346 1.77427 D47 0.12104 -0.00115 0.00000 0.17372 0.17181 0.29285 D48 -2.83513 -0.00089 0.00000 0.17192 0.16848 -2.66664 D49 -1.40998 -0.00248 0.00000 0.11652 0.11327 -1.29671 D50 -2.97975 -0.00109 0.00000 0.20060 0.20162 -2.77812 D51 0.34727 -0.00084 0.00000 0.19879 0.19830 0.54557 Item Value Threshold Converged? Maximum Force 0.007198 0.000450 NO RMS Force 0.001708 0.000300 NO Maximum Displacement 0.762790 0.001800 NO RMS Displacement 0.226895 0.001200 NO Predicted change in Energy= 6.730962D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.783170 -0.229860 0.025036 2 8 0 1.046461 -0.209409 -1.194099 3 8 0 2.800597 0.524332 0.654994 4 6 0 -0.285477 -1.329498 1.404633 5 1 0 -0.038445 -2.022475 2.207034 6 6 0 -0.728461 -1.881234 0.129316 7 1 0 -0.526933 -2.929279 -0.072278 8 6 0 -1.664335 0.301310 -0.344171 9 6 0 -2.907232 0.760458 -0.508817 10 1 0 -3.256476 1.688472 -0.078459 11 1 0 -3.659903 0.246555 -1.088309 12 6 0 -0.617749 0.944592 0.490938 13 6 0 -0.154399 2.183630 0.288304 14 1 0 0.627057 2.640554 0.882116 15 1 0 -0.531219 2.833620 -0.490217 16 6 0 -0.083979 0.010462 1.513661 17 1 0 0.310404 0.471280 2.422314 18 6 0 -1.225911 -1.039599 -0.803796 19 1 0 -1.388535 -1.313014 -1.842397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.424587 0.000000 3 O 1.414500 2.652266 0.000000 4 C 2.718785 3.127630 3.677295 0.000000 5 H 3.360486 4.003990 4.117671 1.088618 0.000000 6 C 3.007690 2.774306 4.303177 1.458451 2.193851 7 H 3.554280 3.336427 4.850650 2.190631 2.501235 8 C 3.507669 2.886456 4.580795 2.760272 3.814727 9 C 4.823443 4.128189 5.830053 3.860416 4.832236 10 H 5.393397 4.833412 6.211385 4.487153 5.417594 11 H 5.576159 4.729583 6.697337 4.481680 5.396549 12 C 2.713082 2.634514 3.447988 2.473202 3.476214 13 C 3.106190 3.060428 3.408772 3.688556 4.624531 14 H 3.210989 3.550895 3.042080 4.106952 4.893070 15 H 3.873860 3.499222 4.212519 4.580656 5.576706 16 C 2.400000 2.942482 3.053219 1.359406 2.148412 17 H 2.899582 3.752807 3.054062 2.152569 2.527222 18 C 3.224470 2.450556 4.559245 2.417771 3.382487 19 H 3.836697 2.750899 5.211683 3.429317 4.327121 6 7 8 9 10 6 C 0.000000 7 H 1.086118 0.000000 8 C 2.421477 3.435742 0.000000 9 C 3.483216 4.412545 1.335185 0.000000 10 H 4.379136 5.364147 2.128317 1.080920 0.000000 11 H 3.821446 4.575341 2.130500 1.080009 1.806011 12 C 2.851020 3.915653 1.485449 2.505025 2.800080 13 C 4.108277 5.139129 2.494606 3.199830 3.162685 14 H 4.780240 5.767634 3.496615 4.238002 4.112298 15 H 4.759472 5.778036 2.778106 3.153377 2.984616 16 C 2.431107 3.369494 2.456351 3.552980 3.926232 17 H 3.445490 4.299759 3.403223 4.362148 4.523058 18 C 1.351482 2.143497 1.483748 2.480738 3.477310 19 H 2.155511 2.547154 2.219637 2.895542 3.950899 11 12 13 14 15 11 H 0.000000 12 C 3.497996 0.000000 13 C 4.235077 1.338272 0.000000 14 H 5.290731 2.139825 1.082620 0.000000 15 H 4.103569 2.130395 1.081932 1.806150 0.000000 16 C 4.428682 1.484409 2.495820 2.796748 3.490813 17 H 5.304556 2.194472 2.775282 2.679222 3.843413 18 C 2.767573 2.446060 3.567916 4.451889 3.947500 19 H 2.856574 3.336967 4.276623 5.207330 4.444993 16 17 18 19 16 C 0.000000 17 H 1.092493 0.000000 18 C 2.788771 3.879537 0.000000 19 H 3.836220 4.925228 1.086230 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 1.699533 -0.199855 -0.349381 2 8 0 0.791687 -0.220033 -1.447041 3 8 0 2.781104 0.587483 0.110089 4 6 0 -0.119051 -1.309931 1.339488 5 1 0 0.258566 -1.980540 2.109408 6 6 0 -0.731771 -1.897503 0.153565 7 1 0 -0.538426 -2.945487 -0.056200 8 6 0 -1.775923 0.255612 -0.217096 9 6 0 -3.039556 0.686677 -0.205510 10 1 0 -3.342717 1.616698 0.254427 11 1 0 -3.857315 0.145797 -0.658434 12 6 0 -0.632923 0.937063 0.443006 13 6 0 -0.232352 2.180305 0.151691 14 1 0 0.617259 2.665100 0.615588 15 1 0 -0.733849 2.805917 -0.574730 16 6 0 0.066011 0.035753 1.393059 17 1 0 0.578931 0.523619 2.225190 18 6 0 -1.379557 -1.086012 -0.711512 19 1 0 -1.686571 -1.384805 -1.709691 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6952957 0.9253270 0.7991378 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 346.5725739462 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999449 0.005322 0.006223 -0.032167 Ang= 3.80 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) = 0.136323800893E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-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 0.016261511 -0.001354922 -0.013308959 2 8 0.011154263 -0.000950274 -0.001964320 3 8 -0.001399270 0.001632745 -0.000859617 4 6 -0.000357409 0.000840556 0.002876134 5 1 0.000482836 0.000119561 -0.000184220 6 6 0.001488331 -0.001817238 -0.001653854 7 1 -0.000527812 -0.000095455 0.000344111 8 6 -0.000069337 -0.000086226 -0.001424495 9 6 0.003035631 0.002059908 -0.002854105 10 1 0.000429488 0.000206101 -0.000535819 11 1 0.000031089 -0.000118323 0.000103048 12 6 -0.000419073 0.004783366 0.001497270 13 6 -0.003731664 0.000513768 0.004056414 14 1 -0.000570999 -0.000254922 -0.000201022 15 1 -0.000260449 -0.000343478 0.000215531 16 6 -0.013043646 0.000526282 0.013446438 17 1 0.001022543 -0.000912514 -0.000598297 18 6 -0.011352612 -0.004884723 0.000558500 19 1 -0.002173420 0.000135786 0.000487261 ------------------------------------------------------------------- Cartesian Forces: Max 0.016261511 RMS 0.004565836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019993329 RMS 0.002635528 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 --- 0.00260 0.00463 0.00848 0.00882 0.01025 Eigenvalues --- 0.01587 0.01670 0.01776 0.01864 0.01909 Eigenvalues --- 0.02026 0.02319 0.02471 0.02744 0.02878 Eigenvalues --- 0.04121 0.04431 0.04485 0.06039 0.07590 Eigenvalues --- 0.08546 0.08589 0.09278 0.10380 0.10703 Eigenvalues --- 0.10741 0.10880 0.11494 0.13127 0.15131 Eigenvalues --- 0.17332 0.25784 0.25927 0.26715 0.26841 Eigenvalues --- 0.26909 0.27702 0.27919 0.28011 0.32585 Eigenvalues --- 0.35426 0.37730 0.38638 0.46332 0.52324 Eigenvalues --- 0.58844 0.65205 0.74990 0.761461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D10 D11 D9 D2 D6 1 0.30311 0.27312 0.27128 -0.24704 0.23612 D3 D8 D7 D5 D4 1 0.22513 0.22472 0.21909 0.21373 0.20810 RFO step: Lambda0=3.142836907D-03 Lambda=-8.46733791D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.535 Iteration 1 RMS(Cart)= 0.09949908 RMS(Int)= 0.05777221 Iteration 2 RMS(Cart)= 0.06278642 RMS(Int)= 0.00960949 Iteration 3 RMS(Cart)= 0.00551974 RMS(Int)= 0.00831318 Iteration 4 RMS(Cart)= 0.00002849 RMS(Int)= 0.00831316 Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.00831316 Iteration 1 RMS(Cart)= 0.00018531 RMS(Int)= 0.00005402 Iteration 2 RMS(Cart)= 0.00002641 RMS(Int)= 0.00005797 Iteration 3 RMS(Cart)= 0.00000577 RMS(Int)= 0.00005974 Iteration 4 RMS(Cart)= 0.00000124 RMS(Int)= 0.00006015 Iteration 5 RMS(Cart)= 0.00000027 RMS(Int)= 0.00006024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69208 -0.00127 0.00000 -0.00656 -0.00168 2.69040 R2 2.67302 -0.00052 0.00000 0.00452 0.00452 2.67754 R3 4.53534 0.01999 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01145 0.00000 0.00000 0.00000 4.63088 R5 2.05719 -0.00010 0.00000 -0.00023 -0.00023 2.05696 R6 2.75607 0.00348 0.00000 0.00516 0.00126 2.75733 R7 2.56890 0.00037 0.00000 0.00184 0.00219 2.57109 R8 2.05247 -0.00007 0.00000 0.00021 0.00021 2.05267 R9 2.55393 0.00244 0.00000 0.00574 0.00127 2.55520 R10 2.52313 -0.00211 0.00000 -0.00002 -0.00002 2.52312 R11 2.80709 0.00140 0.00000 0.00613 0.00594 2.81303 R12 2.80388 0.00283 0.00000 0.00026 0.00293 2.80681 R13 2.04264 -0.00018 0.00000 0.00081 0.00081 2.04346 R14 2.04092 -0.00002 0.00000 0.00023 0.00023 2.04116 R15 2.52897 -0.00227 0.00000 0.00062 0.00062 2.52959 R16 2.80513 0.00271 0.00000 0.00575 0.00244 2.80757 R17 2.04586 -0.00063 0.00000 -0.00036 -0.00036 2.04549 R18 2.04455 -0.00027 0.00000 0.00030 0.00030 2.04485 R19 2.06451 -0.00051 0.00000 -0.00180 -0.00180 2.06271 R20 2.05268 -0.00017 0.00000 -0.00102 -0.00102 2.05166 A1 2.41200 -0.00015 0.00000 -0.06289 -0.06140 2.35059 A2 1.69819 -0.00040 0.00000 0.07515 0.04250 1.74068 A3 1.80283 0.00071 0.00000 0.02705 0.05009 1.85293 A4 1.91598 0.00099 0.00000 0.09855 0.05233 1.96831 A5 2.06308 -0.00017 0.00000 0.00179 0.00270 2.06578 A6 2.13496 -0.00025 0.00000 -0.00088 0.00087 2.13583 A7 2.08064 0.00047 0.00000 -0.00007 -0.00336 2.07728 A8 2.06121 -0.00008 0.00000 0.00205 0.00156 2.06277 A9 2.07139 0.00023 0.00000 -0.00329 -0.00422 2.06718 A10 2.14250 -0.00013 0.00000 0.00045 0.00099 2.14349 A11 2.18495 -0.00217 0.00000 0.00991 0.01584 2.20079 A12 2.15034 0.00026 0.00000 0.00556 0.00932 2.15965 A13 1.93621 0.00184 0.00000 -0.02047 -0.03024 1.90596 A14 2.14946 -0.00021 0.00000 -0.00035 -0.00035 2.14911 A15 2.15469 0.00002 0.00000 0.00098 0.00098 2.15567 A16 1.97902 0.00019 0.00000 -0.00062 -0.00062 1.97840 A17 2.16489 -0.00036 0.00000 0.00783 0.00645 2.17134 A18 1.94783 0.00042 0.00000 -0.01836 -0.01623 1.93161 A19 2.16815 -0.00008 0.00000 0.01079 0.00974 2.17789 A20 2.16232 0.00015 0.00000 -0.00002 -0.00003 2.16229 A21 2.14669 -0.00043 0.00000 0.00012 0.00012 2.14681 A22 1.97417 0.00028 0.00000 -0.00008 -0.00009 1.97408 A23 1.53766 -0.00075 0.00000 0.08225 0.07476 1.61242 A24 1.48611 0.00044 0.00000 -0.04428 -0.05459 1.43153 A25 1.85176 0.00087 0.00000 -0.02398 -0.00974 1.84201 A26 2.10800 0.00040 0.00000 -0.01248 -0.01135 2.09665 A27 2.13647 0.00011 0.00000 -0.00817 -0.01083 2.12564 A28 2.02351 -0.00060 0.00000 0.01670 0.01893 2.04244 A29 1.55042 -0.00043 0.00000 -0.10273 -0.10912 1.44130 A30 1.58797 0.00104 0.00000 0.16656 0.15653 1.74450 A31 1.64267 -0.00066 0.00000 -0.04582 -0.03400 1.60867 A32 2.04618 -0.00052 0.00000 -0.02229 -0.01730 2.02888 A33 2.16339 0.00055 0.00000 0.00420 0.00042 2.16382 A34 2.07080 -0.00002 0.00000 0.01732 0.01632 2.08712 D1 -2.56094 0.00182 0.00000 0.29621 0.31493 -2.24600 D2 -0.47684 0.00236 0.00000 0.39493 0.40436 -0.07249 D3 1.44241 -0.00126 0.00000 -0.36214 -0.35620 1.08621 D4 -0.67135 -0.00172 0.00000 -0.34375 -0.33852 -1.00987 D5 -2.68930 -0.00126 0.00000 -0.34772 -0.34388 -3.03318 D6 -2.33852 -0.00128 0.00000 -0.37781 -0.37277 -2.71129 D7 1.83091 -0.00174 0.00000 -0.35942 -0.35510 1.47582 D8 -0.18703 -0.00128 0.00000 -0.36339 -0.36046 -0.54749 D9 -0.58714 -0.00090 0.00000 -0.42420 -0.42016 -1.00731 D10 1.45883 -0.00144 0.00000 -0.44974 -0.45093 1.00790 D11 -2.75065 -0.00140 0.00000 -0.41980 -0.42070 3.11183 D12 -0.30224 0.00099 0.00000 -0.04206 -0.04160 -0.34385 D13 2.97185 0.00087 0.00000 -0.03572 -0.02876 2.94309 D14 2.73991 0.00154 0.00000 -0.03291 -0.03929 2.70062 D15 -0.26918 0.00143 0.00000 -0.02657 -0.02644 -0.29563 D16 1.85229 0.00049 0.00000 0.01645 0.02855 1.88084 D17 -2.97862 0.00051 0.00000 0.01566 0.01017 -2.96845 D18 -0.03115 -0.00008 0.00000 -0.00746 -0.00708 -0.03823 D19 -1.18558 -0.00009 0.00000 0.00675 0.02604 -1.15954 D20 0.26669 -0.00008 0.00000 0.00596 0.00766 0.27435 D21 -3.06902 -0.00066 0.00000 -0.01716 -0.00959 -3.07861 D22 1.26894 0.00124 0.00000 0.11956 0.10315 1.37209 D23 -0.31069 0.00029 0.00000 -0.01528 -0.01850 -0.32919 D24 2.91267 0.00017 0.00000 -0.00477 -0.01152 2.90115 D25 -1.73363 0.00112 0.00000 0.12610 0.11660 -1.61702 D26 2.96993 0.00016 0.00000 -0.00874 -0.00505 2.96488 D27 -0.08989 0.00005 0.00000 0.00177 0.00193 -0.08796 D28 0.05561 0.00072 0.00000 0.01285 0.01214 0.06775 D29 -3.09270 0.00027 0.00000 0.01712 0.01642 -3.07628 D30 3.01843 0.00042 0.00000 -0.02707 -0.02636 2.99206 D31 -0.12989 -0.00004 0.00000 -0.02279 -0.02209 -0.15197 D32 -1.04939 0.00261 0.00000 -0.12108 -0.11995 -1.16935 D33 2.16266 0.00281 0.00000 -0.12537 -0.11972 2.04294 D34 2.25219 0.00297 0.00000 -0.08729 -0.08895 2.16324 D35 -0.81894 0.00317 0.00000 -0.09158 -0.08872 -0.90766 D36 2.60182 -0.00192 0.00000 0.13671 0.14922 2.75104 D37 -2.12465 -0.00187 0.00000 0.10665 0.10359 -2.02105 D38 0.93967 -0.00173 0.00000 0.09621 0.09625 1.03592 D39 -0.69601 -0.00254 0.00000 0.10425 0.11994 -0.57608 D40 0.86071 -0.00249 0.00000 0.07419 0.07431 0.93502 D41 -2.35817 -0.00235 0.00000 0.06375 0.06698 -2.29119 D42 -3.11206 -0.00004 0.00000 -0.00568 -0.00319 -3.11525 D43 0.03405 0.00027 0.00000 -0.01336 -0.01087 0.02317 D44 -0.04972 -0.00025 0.00000 -0.00201 -0.00450 -0.05421 D45 3.09639 0.00006 0.00000 -0.00970 -0.01218 3.08421 D46 1.77427 -0.00313 0.00000 0.12249 0.10761 1.88188 D47 0.29285 -0.00245 0.00000 0.05117 0.05101 0.34386 D48 -2.66664 -0.00197 0.00000 0.07528 0.07045 -2.59619 D49 -1.29671 -0.00291 0.00000 0.11834 0.10801 -1.18870 D50 -2.77812 -0.00224 0.00000 0.04702 0.05141 -2.72672 D51 0.54557 -0.00176 0.00000 0.07113 0.07085 0.61642 Item Value Threshold Converged? Maximum Force 0.003417 0.000450 NO RMS Force 0.001316 0.000300 NO Maximum Displacement 0.853843 0.001800 NO RMS Displacement 0.140896 0.001200 NO Predicted change in Energy=-1.118381D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.804363 -0.117968 0.102645 2 8 0 1.186921 -0.542202 -1.108021 3 8 0 2.625292 0.976166 0.472146 4 6 0 -0.362504 -1.350667 1.394162 5 1 0 -0.182022 -2.059057 2.200659 6 6 0 -0.756493 -1.871540 0.089369 7 1 0 -0.546124 -2.914002 -0.131783 8 6 0 -1.666002 0.319006 -0.340800 9 6 0 -2.926164 0.749963 -0.435487 10 1 0 -3.281244 1.649319 0.048660 11 1 0 -3.690153 0.238890 -1.002773 12 6 0 -0.589318 0.931654 0.484620 13 6 0 -0.056794 2.138727 0.258250 14 1 0 0.742365 2.566450 0.849901 15 1 0 -0.384994 2.786724 -0.543813 16 6 0 -0.123833 -0.017920 1.528144 17 1 0 0.228999 0.411490 2.467601 18 6 0 -1.205641 -1.000963 -0.842665 19 1 0 -1.318017 -1.243173 -1.895010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.423700 0.000000 3 O 1.416893 2.621313 0.000000 4 C 2.807646 3.052090 3.897588 0.000000 5 H 3.480692 3.888730 4.481222 1.088498 0.000000 6 C 3.103735 2.641541 4.437614 1.459116 2.196070 7 H 3.660266 3.095468 5.055296 2.192314 2.510735 8 C 3.525765 3.077252 4.416780 2.738067 3.783701 9 C 4.839501 4.363423 5.629709 3.785844 4.729712 10 H 5.384200 5.109322 5.959835 4.396514 5.290399 11 H 5.615959 4.940347 6.527159 4.398322 5.277264 12 C 2.641462 2.804244 3.214942 2.467327 3.472036 13 C 2.929299 3.255904 2.931021 3.682340 4.627097 14 H 2.982001 3.700649 2.493414 4.106186 4.906562 15 H 3.694377 3.724379 3.656789 4.568836 5.572694 16 C 2.400000 2.990371 3.108219 1.360563 2.149861 17 H 2.890521 3.822592 3.169056 2.146472 2.518690 18 C 3.276189 2.450557 4.507085 2.415899 3.380707 19 H 3.873753 2.717614 5.106719 3.426837 4.327893 6 7 8 9 10 6 C 0.000000 7 H 1.086228 0.000000 8 C 2.410548 3.427850 0.000000 9 C 3.443141 4.379665 1.335177 0.000000 10 H 4.332721 5.323283 2.128478 1.081352 0.000000 11 H 3.775321 4.536989 2.131153 1.080134 1.806109 12 C 2.835854 3.894983 1.488592 2.518026 2.819852 13 C 4.074352 5.091331 2.501959 3.262395 3.268107 14 H 4.745602 5.714828 3.502714 4.290681 4.203872 15 H 4.715756 5.717867 2.787800 3.258477 3.167487 16 C 2.430275 3.364667 2.446376 3.506929 3.864945 17 H 3.440843 4.291446 3.389203 4.300876 4.439065 18 C 1.352156 2.144769 1.485301 2.488320 3.482324 19 H 2.155902 2.548814 2.230934 2.947700 3.999828 11 12 13 14 15 11 H 0.000000 12 C 3.508196 0.000000 13 C 4.289622 1.338600 0.000000 14 H 5.338272 2.139945 1.082429 0.000000 15 H 4.198354 2.130893 1.082090 1.806072 0.000000 16 C 4.380654 1.485702 2.503648 2.808786 3.496747 17 H 5.237656 2.207357 2.818911 2.743055 3.884242 18 C 2.781307 2.424160 3.519875 4.402947 3.887074 19 H 2.935921 3.305075 4.202912 5.127664 4.351590 16 17 18 19 16 C 0.000000 17 H 1.091541 0.000000 18 C 2.785214 3.874413 0.000000 19 H 3.826919 4.915642 1.085691 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 1.718884 -0.286678 -0.215208 2 8 0 0.935677 -0.706131 -1.327668 3 8 0 2.657304 0.751220 0.007775 4 6 0 -0.371586 -1.290240 1.367724 5 1 0 -0.153404 -1.979273 2.181639 6 6 0 -0.951634 -1.827564 0.141409 7 1 0 -0.847594 -2.891322 -0.052205 8 6 0 -1.736424 0.410903 -0.287673 9 6 0 -2.962881 0.937961 -0.261056 10 1 0 -3.190748 1.880965 0.216586 11 1 0 -3.823623 0.468594 -0.714385 12 6 0 -0.528532 0.966204 0.382061 13 6 0 0.064075 2.116862 0.040515 14 1 0 0.956157 2.501317 0.518046 15 1 0 -0.304469 2.757807 -0.749601 16 6 0 -0.018976 0.023130 1.410786 17 1 0 0.471271 0.458599 2.283418 18 6 0 -1.438127 -0.960194 -0.774735 19 1 0 -1.689075 -1.232921 -1.795210 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6748305 0.9449668 0.7978384 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 346.9685284934 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998881 0.024707 0.018480 0.035845 Ang= 5.42 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) = 0.144851588806E-01 A.U. after 16 cycles NFock= 15 Conv=0.97D-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 0.016990144 -0.002420678 -0.009555455 2 8 0.006467878 0.000177037 -0.003239601 3 8 0.001412656 0.001055445 0.000958667 4 6 0.000229401 0.000829182 0.002826429 5 1 0.000794652 0.000211521 -0.000610121 6 6 0.001893433 -0.001439033 -0.001534125 7 1 -0.000306557 0.000013464 0.000284505 8 6 0.002311711 0.000150989 -0.001728094 9 6 0.005122578 0.002329937 -0.002510741 10 1 0.000677179 0.000292902 -0.000941919 11 1 0.000309553 -0.000250604 0.000058596 12 6 -0.003063576 0.007084508 0.001597351 13 6 -0.006378390 -0.001224816 0.002445703 14 1 0.000543577 0.000610792 0.000426204 15 1 -0.000715335 0.000064190 0.000629982 16 6 -0.012262425 -0.001815770 0.012105215 17 1 0.001139597 0.000594624 -0.001464168 18 6 -0.012688589 -0.006879212 -0.000389405 19 1 -0.002477491 0.000615521 0.000640977 ------------------------------------------------------------------- Cartesian Forces: Max 0.016990144 RMS 0.004471267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018605344 RMS 0.002724256 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 --- 0.00335 0.00448 0.00848 0.00884 0.01038 Eigenvalues --- 0.01587 0.01665 0.01778 0.01855 0.01910 Eigenvalues --- 0.02019 0.02311 0.02491 0.02761 0.03010 Eigenvalues --- 0.04133 0.04430 0.04483 0.06049 0.07505 Eigenvalues --- 0.08544 0.08588 0.09244 0.10371 0.10625 Eigenvalues --- 0.10719 0.10879 0.11002 0.13047 0.15079 Eigenvalues --- 0.17271 0.25753 0.25911 0.26698 0.26842 Eigenvalues --- 0.26908 0.27696 0.27919 0.28012 0.32496 Eigenvalues --- 0.35402 0.37395 0.38613 0.46602 0.52354 Eigenvalues --- 0.58764 0.65331 0.74962 0.761641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D10 D11 D9 D1 D2 1 0.33324 0.31814 0.31220 -0.29577 -0.28865 D8 D6 D7 D5 D3 1 0.28478 0.28007 0.27655 0.24833 0.24363 RFO step: Lambda0=3.785738836D-03 Lambda=-9.70289889D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.431 Iteration 1 RMS(Cart)= 0.07559871 RMS(Int)= 0.05746914 Iteration 2 RMS(Cart)= 0.06273030 RMS(Int)= 0.00826057 Iteration 3 RMS(Cart)= 0.00506776 RMS(Int)= 0.00688017 Iteration 4 RMS(Cart)= 0.00002335 RMS(Int)= 0.00688016 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00688016 Iteration 1 RMS(Cart)= 0.00028487 RMS(Int)= 0.00003786 Iteration 2 RMS(Cart)= 0.00001010 RMS(Int)= 0.00003894 Iteration 3 RMS(Cart)= 0.00000220 RMS(Int)= 0.00003935 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00003945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69040 0.00355 0.00000 0.02203 0.02701 2.71741 R2 2.67754 0.00188 0.00000 0.00876 0.00876 2.68630 R3 4.53534 0.01861 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.00992 0.00000 0.00000 0.00000 4.63088 R5 2.05696 -0.00046 0.00000 0.00006 0.00006 2.05702 R6 2.75733 0.00324 0.00000 -0.00700 -0.01579 2.74154 R7 2.57109 0.00070 0.00000 -0.00063 -0.00357 2.56752 R8 2.05267 -0.00013 0.00000 -0.00059 -0.00059 2.05208 R9 2.55520 0.00169 0.00000 -0.00240 -0.00810 2.54710 R10 2.52312 -0.00476 0.00000 -0.00058 -0.00058 2.52254 R11 2.81303 -0.00079 0.00000 -0.00548 -0.00282 2.81021 R12 2.80681 0.00284 0.00000 -0.00125 0.00113 2.80794 R13 2.04346 -0.00040 0.00000 -0.00024 -0.00024 2.04321 R14 2.04116 -0.00013 0.00000 0.00032 0.00032 2.04147 R15 2.52959 -0.00369 0.00000 -0.00318 -0.00318 2.52641 R16 2.80757 0.00408 0.00000 0.00264 0.00303 2.81060 R17 2.04549 0.00088 0.00000 0.00620 0.00620 2.05170 R18 2.04485 -0.00021 0.00000 0.00003 0.00003 2.04488 R19 2.06271 -0.00066 0.00000 -0.00191 -0.00191 2.06081 R20 2.05166 -0.00050 0.00000 -0.00209 -0.00209 2.04957 A1 2.35059 0.00118 0.00000 -0.02916 -0.02890 2.32170 A2 1.74068 -0.00271 0.00000 -0.07167 -0.09501 1.64567 A3 1.85293 0.00104 0.00000 0.05947 0.06721 1.92014 A4 1.96831 0.00171 0.00000 0.09270 0.05344 2.02175 A5 2.06578 -0.00074 0.00000 -0.00577 -0.00522 2.06056 A6 2.13583 -0.00069 0.00000 -0.00532 -0.00419 2.13164 A7 2.07728 0.00151 0.00000 0.01069 0.00837 2.08566 A8 2.06277 0.00025 0.00000 0.00072 -0.00125 2.06152 A9 2.06718 -0.00043 0.00000 -0.00525 -0.00389 2.06329 A10 2.14349 0.00021 0.00000 0.00145 0.00096 2.14445 A11 2.20079 -0.00370 0.00000 -0.01553 -0.01043 2.19036 A12 2.15965 -0.00021 0.00000 -0.01901 -0.01526 2.14439 A13 1.90596 0.00387 0.00000 0.03235 0.02363 1.92959 A14 2.14911 -0.00017 0.00000 0.00206 0.00204 2.15115 A15 2.15567 -0.00029 0.00000 -0.00132 -0.00135 2.15432 A16 1.97840 0.00046 0.00000 -0.00076 -0.00079 1.97761 A17 2.17134 -0.00224 0.00000 -0.01352 -0.01393 2.15742 A18 1.93161 -0.00021 0.00000 0.00736 0.00732 1.93893 A19 2.17789 0.00241 0.00000 0.00465 0.00454 2.18243 A20 2.16229 0.00052 0.00000 0.00206 0.00203 2.16432 A21 2.14681 -0.00052 0.00000 0.00345 0.00342 2.15023 A22 1.97408 0.00001 0.00000 -0.00548 -0.00550 1.96858 A23 1.61242 -0.00251 0.00000 0.01315 0.00725 1.61966 A24 1.43153 0.00302 0.00000 0.03884 0.03047 1.46200 A25 1.84201 0.00038 0.00000 -0.02196 -0.01094 1.83107 A26 2.09665 0.00004 0.00000 0.00705 0.00841 2.10506 A27 2.12564 0.00052 0.00000 -0.01080 -0.01549 2.11015 A28 2.04244 -0.00070 0.00000 -0.00182 0.00194 2.04439 A29 1.44130 -0.00108 0.00000 -0.18784 -0.18928 1.25201 A30 1.74450 -0.00011 0.00000 0.10222 0.09078 1.83528 A31 1.60867 0.00038 0.00000 0.05963 0.06984 1.67851 A32 2.02888 -0.00029 0.00000 0.02141 0.02476 2.05364 A33 2.16382 0.00118 0.00000 0.00390 0.00055 2.16436 A34 2.08712 -0.00079 0.00000 -0.02269 -0.02307 2.06406 D1 -2.24600 0.00035 0.00000 0.40254 0.40878 -1.83723 D2 -0.07249 -0.00045 0.00000 0.38107 0.37592 0.30343 D3 1.08621 0.00030 0.00000 -0.32179 -0.30656 0.77965 D4 -1.00987 0.00002 0.00000 -0.32581 -0.31356 -1.32343 D5 -3.03318 0.00003 0.00000 -0.33373 -0.32300 2.92700 D6 -2.71129 0.00055 0.00000 -0.36861 -0.36499 -3.07628 D7 1.47582 0.00026 0.00000 -0.37263 -0.37199 1.10382 D8 -0.54749 0.00027 0.00000 -0.38055 -0.38144 -0.92893 D9 -1.00731 0.00022 0.00000 -0.41085 -0.41729 -1.42459 D10 1.00790 -0.00022 0.00000 -0.42014 -0.43137 0.57652 D11 3.11183 -0.00096 0.00000 -0.41486 -0.41449 2.69734 D12 -0.34385 0.00079 0.00000 -0.02385 -0.02420 -0.36805 D13 2.94309 0.00051 0.00000 -0.00125 0.00375 2.94685 D14 2.70062 0.00161 0.00000 -0.02873 -0.03545 2.66518 D15 -0.29563 0.00134 0.00000 -0.00613 -0.00749 -0.30312 D16 1.88084 -0.00114 0.00000 -0.04903 -0.04055 1.84029 D17 -2.96845 0.00090 0.00000 0.00326 -0.00119 -2.96964 D18 -0.03823 -0.00004 0.00000 -0.02848 -0.02812 -0.06634 D19 -1.15954 -0.00200 0.00000 -0.04396 -0.02881 -1.18836 D20 0.27435 0.00003 0.00000 0.00833 0.01055 0.28490 D21 -3.07861 -0.00090 0.00000 -0.02342 -0.01638 -3.09499 D22 1.37209 0.00079 0.00000 0.06424 0.04744 1.41953 D23 -0.32919 0.00142 0.00000 0.04170 0.03969 -0.28950 D24 2.90115 0.00033 0.00000 0.00843 0.00295 2.90410 D25 -1.61702 0.00051 0.00000 0.08805 0.07703 -1.53999 D26 2.96488 0.00113 0.00000 0.06550 0.06928 3.03417 D27 -0.08796 0.00005 0.00000 0.03223 0.03254 -0.05542 D28 0.06775 0.00086 0.00000 0.02619 0.02601 0.09377 D29 -3.07628 0.00002 0.00000 0.01227 0.01209 -3.06420 D30 2.99206 0.00100 0.00000 0.01589 0.01607 3.00814 D31 -0.15197 0.00016 0.00000 0.00196 0.00214 -0.14983 D32 -1.16935 0.00345 0.00000 0.03836 0.03884 -1.13050 D33 2.04294 0.00397 0.00000 0.06078 0.06454 2.10748 D34 2.16324 0.00362 0.00000 0.05201 0.05134 2.21458 D35 -0.90766 0.00414 0.00000 0.07444 0.07704 -0.83062 D36 2.75104 -0.00118 0.00000 0.10073 0.10720 2.85823 D37 -2.02105 -0.00249 0.00000 -0.05794 -0.05967 -2.08073 D38 1.03592 -0.00135 0.00000 -0.02491 -0.02400 1.01192 D39 -0.57608 -0.00182 0.00000 0.08774 0.09557 -0.48051 D40 0.93502 -0.00313 0.00000 -0.07094 -0.07130 0.86371 D41 -2.29119 -0.00199 0.00000 -0.03791 -0.03563 -2.32682 D42 -3.11525 0.00024 0.00000 0.02366 0.02553 -3.08972 D43 0.02317 0.00113 0.00000 0.03899 0.04086 0.06403 D44 -0.05421 -0.00049 0.00000 -0.00194 -0.00381 -0.05802 D45 3.08421 0.00040 0.00000 0.01339 0.01152 3.09573 D46 1.88188 -0.00440 0.00000 -0.00674 -0.01851 1.86336 D47 0.34386 -0.00323 0.00000 -0.04369 -0.04376 0.30010 D48 -2.59619 -0.00248 0.00000 -0.01229 -0.01570 -2.61189 D49 -1.18870 -0.00365 0.00000 0.01668 0.00853 -1.18017 D50 -2.72672 -0.00248 0.00000 -0.02028 -0.01672 -2.74344 D51 0.61642 -0.00173 0.00000 0.01113 0.01134 0.62776 Item Value Threshold Converged? Maximum Force 0.004760 0.000450 NO RMS Force 0.001759 0.000300 NO Maximum Displacement 0.704751 0.001800 NO RMS Displacement 0.123128 0.001200 NO Predicted change in Energy= 4.245019D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.844703 -0.106908 0.146490 2 8 0 1.228169 -0.915140 -0.870596 3 8 0 2.469844 1.169595 0.124454 4 6 0 -0.349616 -1.368032 1.379003 5 1 0 -0.148900 -2.087489 2.170828 6 6 0 -0.752261 -1.876185 0.081170 7 1 0 -0.509385 -2.906040 -0.163006 8 6 0 -1.647144 0.338251 -0.342953 9 6 0 -2.894473 0.794162 -0.477851 10 1 0 -3.242774 1.711462 -0.023662 11 1 0 -3.651649 0.292330 -1.062573 12 6 0 -0.597135 0.938623 0.522202 13 6 0 -0.083972 2.157390 0.325689 14 1 0 0.714870 2.583714 0.924743 15 1 0 -0.433139 2.829782 -0.446920 16 6 0 -0.113022 -0.039021 1.533104 17 1 0 0.232319 0.361492 2.486827 18 6 0 -1.220587 -0.999469 -0.829208 19 1 0 -1.347209 -1.227620 -1.881938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.437992 0.000000 3 O 1.421529 2.622595 0.000000 4 C 2.815060 2.784819 3.995347 0.000000 5 H 3.463395 3.538500 4.653393 1.088528 0.000000 6 C 3.143062 2.398243 4.434029 1.450763 2.185261 7 H 3.670513 2.735591 5.056604 2.183755 2.499351 8 C 3.553973 3.180695 4.226014 2.749566 3.801058 9 C 4.864311 4.480193 5.411064 3.820901 4.780961 10 H 5.405354 5.254110 5.740171 4.452091 5.368415 11 H 5.641907 5.030652 6.296928 4.429618 5.328008 12 C 2.682698 2.950942 3.101276 2.473061 3.475088 13 C 2.979756 3.548697 2.745580 3.688988 4.629012 14 H 3.020207 3.965943 2.391679 4.117740 4.911107 15 H 3.763622 4.118724 3.392639 4.578494 5.577898 16 C 2.399999 2.888625 3.180605 1.358673 2.145740 17 H 2.880340 3.727439 3.352664 2.134754 2.498538 18 C 3.338362 2.450557 4.385612 2.402212 3.366380 19 H 3.944467 2.784425 4.933775 3.413011 4.312799 6 7 8 9 10 6 C 0.000000 7 H 1.085915 0.000000 8 C 2.425783 3.442716 0.000000 9 C 3.468765 4.413532 1.334871 0.000000 10 H 4.368622 5.367696 2.129247 1.081222 0.000000 11 H 3.796980 4.573031 2.130259 1.080302 1.805672 12 C 2.853369 3.906231 1.487098 2.509728 2.809743 13 C 4.095867 5.104715 2.489951 3.225365 3.209194 14 H 4.770198 5.728822 3.496895 4.265808 4.162120 15 H 4.746245 5.743350 2.773508 3.194192 3.053495 16 C 2.427325 3.354651 2.452642 3.531940 3.909355 17 H 3.429837 4.271827 3.397143 4.330513 4.494580 18 C 1.347868 2.141178 1.485897 2.478398 3.476679 19 H 2.151370 2.544360 2.215939 2.907419 3.960374 11 12 13 14 15 11 H 0.000000 12 C 3.501323 0.000000 13 C 4.258408 1.336917 0.000000 14 H 5.316612 2.142364 1.085710 0.000000 15 H 4.144454 2.131332 1.082106 1.805529 0.000000 16 C 4.401047 1.487304 2.506575 2.816780 3.500428 17 H 5.261961 2.209259 2.827686 2.758847 3.891293 18 C 2.762837 2.443604 3.548442 4.434134 3.928025 19 H 2.879592 3.321913 4.234108 5.162934 4.399694 16 17 18 19 16 C 0.000000 17 H 1.090532 0.000000 18 C 2.780229 3.867717 0.000000 19 H 3.820797 4.909816 1.084586 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 1.772945 -0.235286 -0.152302 2 8 0 1.012583 -1.039625 -1.070294 3 8 0 2.466415 0.998163 -0.288122 4 6 0 -0.358624 -1.312045 1.338190 5 1 0 -0.122961 -2.013635 2.136392 6 6 0 -0.916745 -1.840517 0.107771 7 1 0 -0.759871 -2.891626 -0.115327 8 6 0 -1.718157 0.408666 -0.320405 9 6 0 -2.943903 0.936257 -0.353188 10 1 0 -3.191305 1.889233 0.093658 11 1 0 -3.783271 0.461852 -0.840481 12 6 0 -0.554385 0.973205 0.413345 13 6 0 0.007209 2.149764 0.117255 14 1 0 0.884968 2.546777 0.617941 15 1 0 -0.376772 2.814353 -0.645525 16 6 0 -0.030624 0.004327 1.412856 17 1 0 0.430226 0.416621 2.311127 18 6 0 -1.420778 -0.969670 -0.789069 19 1 0 -1.664076 -1.227239 -1.814150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6173499 0.9810058 0.7877251 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 347.3346840855 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999836 0.013253 0.003480 -0.011878 Ang= 2.08 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) = 0.158548138720E-01 A.U. after 16 cycles NFock= 15 Conv=0.99D-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 0.011372207 -0.007631740 -0.014155666 2 8 0.015607909 0.008822578 0.000544800 3 8 0.001656679 -0.001777325 0.000238999 4 6 0.000996629 -0.000644216 0.009537625 5 1 0.000664152 0.000001143 0.000263157 6 6 0.000283568 -0.004512379 -0.003010340 7 1 -0.001432543 -0.001289280 0.000106325 8 6 -0.000200623 -0.003621818 0.002252884 9 6 0.003333411 0.003598066 -0.003736755 10 1 0.000561017 -0.000025032 -0.000404209 11 1 0.000197121 -0.000111433 0.000044166 12 6 0.000377161 0.001060746 -0.001362796 13 6 -0.006170635 0.002275889 0.005037458 14 1 -0.000516986 -0.000181622 -0.000548929 15 1 -0.000106986 -0.000482055 0.000049262 16 6 -0.012765278 0.003743244 0.012432223 17 1 0.001598087 0.001951805 -0.001420178 18 6 -0.012531055 -0.000344148 -0.005697024 19 1 -0.002923836 -0.000832423 -0.000171001 ------------------------------------------------------------------- Cartesian Forces: Max 0.015607909 RMS 0.005146859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019413294 RMS 0.003025775 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 --- 0.00311 0.00455 0.00849 0.00906 0.01038 Eigenvalues --- 0.01585 0.01664 0.01777 0.01860 0.01928 Eigenvalues --- 0.02028 0.02309 0.02504 0.02764 0.02965 Eigenvalues --- 0.04096 0.04431 0.04478 0.06054 0.07325 Eigenvalues --- 0.08544 0.08588 0.09333 0.10357 0.10676 Eigenvalues --- 0.10720 0.10875 0.11088 0.13024 0.15047 Eigenvalues --- 0.17230 0.25778 0.25928 0.26712 0.26842 Eigenvalues --- 0.26910 0.27684 0.27919 0.28012 0.32483 Eigenvalues --- 0.35445 0.37572 0.38560 0.46522 0.52352 Eigenvalues --- 0.58757 0.65280 0.74992 0.761591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D10 D11 D9 D2 D8 1 0.37046 0.32669 0.30997 -0.27722 0.26742 D6 D7 D5 D3 D1 1 0.26487 0.25343 0.23412 0.23158 -0.22702 RFO step: Lambda0=7.958149459D-03 Lambda=-7.51299844D-03. 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)= 0.13036230 RMS(Int)= 0.05908321 Iteration 2 RMS(Cart)= 0.06550412 RMS(Int)= 0.00926274 Iteration 3 RMS(Cart)= 0.00574254 RMS(Int)= 0.00750452 Iteration 4 RMS(Cart)= 0.00003792 RMS(Int)= 0.00750444 Iteration 5 RMS(Cart)= 0.00000047 RMS(Int)= 0.00750444 Iteration 1 RMS(Cart)= 0.00032910 RMS(Int)= 0.00009982 Iteration 2 RMS(Cart)= 0.00004871 RMS(Int)= 0.00010746 Iteration 3 RMS(Cart)= 0.00001029 RMS(Int)= 0.00011091 Iteration 4 RMS(Cart)= 0.00000223 RMS(Int)= 0.00011173 Iteration 5 RMS(Cart)= 0.00000048 RMS(Int)= 0.00011192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71741 -0.00555 0.00000 -0.00057 0.00197 2.71938 R2 2.68630 -0.00087 0.00000 0.00433 0.00433 2.69063 R3 4.53534 0.01941 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01380 0.00000 0.00000 0.00000 4.63088 R5 2.05702 0.00031 0.00000 -0.00183 -0.00183 2.05519 R6 2.74154 0.00876 0.00000 0.01341 0.00915 2.75070 R7 2.56752 0.00348 0.00000 0.01081 0.00812 2.57564 R8 2.05208 0.00088 0.00000 0.00319 0.00319 2.05527 R9 2.54710 0.00561 0.00000 -0.00172 -0.00294 2.54416 R10 2.52254 -0.00223 0.00000 0.00117 0.00117 2.52371 R11 2.81021 0.00049 0.00000 0.00085 0.00214 2.81235 R12 2.80794 0.00197 0.00000 -0.00558 -0.00537 2.80257 R13 2.04321 -0.00037 0.00000 -0.00085 -0.00085 2.04236 R14 2.04147 -0.00011 0.00000 -0.00007 -0.00007 2.04140 R15 2.52641 -0.00181 0.00000 -0.00036 -0.00036 2.52605 R16 2.81060 0.00193 0.00000 0.00011 0.00003 2.81063 R17 2.05170 -0.00075 0.00000 -0.00366 -0.00366 2.04804 R18 2.04488 -0.00030 0.00000 -0.00012 -0.00012 2.04476 R19 2.06081 -0.00002 0.00000 -0.00156 -0.00156 2.05924 R20 2.04957 0.00068 0.00000 -0.00043 -0.00043 2.04914 A1 2.32170 -0.00151 0.00000 -0.06724 -0.05644 2.26526 A2 1.64567 0.00040 0.00000 -0.05898 -0.08809 1.55759 A3 1.92014 0.00080 0.00000 0.14544 0.14826 2.06840 A4 2.02175 0.00177 0.00000 -0.03918 -0.07942 1.94233 A5 2.06056 0.00051 0.00000 -0.00533 -0.00271 2.05785 A6 2.13164 0.00005 0.00000 -0.00021 0.00299 2.13464 A7 2.08566 -0.00054 0.00000 0.00155 -0.00589 2.07976 A8 2.06152 0.00056 0.00000 -0.00342 -0.00593 2.05559 A9 2.06329 -0.00047 0.00000 -0.00493 -0.00506 2.05823 A10 2.14445 -0.00011 0.00000 -0.00142 -0.00171 2.14274 A11 2.19036 -0.00337 0.00000 -0.00914 -0.00265 2.18771 A12 2.14439 0.00062 0.00000 0.00031 0.00508 2.14947 A13 1.92959 0.00294 0.00000 0.01490 0.00350 1.93309 A14 2.15115 -0.00034 0.00000 -0.00035 -0.00036 2.15079 A15 2.15432 -0.00004 0.00000 -0.00117 -0.00117 2.15315 A16 1.97761 0.00037 0.00000 0.00158 0.00157 1.97918 A17 2.15742 -0.00281 0.00000 -0.02086 -0.02344 2.13398 A18 1.93893 0.00147 0.00000 0.02061 0.02117 1.96010 A19 2.18243 0.00137 0.00000 0.00925 0.00668 2.18911 A20 2.16432 0.00049 0.00000 0.00594 0.00585 2.17016 A21 2.15023 -0.00064 0.00000 -0.00259 -0.00268 2.14755 A22 1.96858 0.00015 0.00000 -0.00310 -0.00319 1.96538 A23 1.61966 -0.00209 0.00000 0.04752 0.04026 1.65993 A24 1.46200 0.00183 0.00000 0.04187 0.03563 1.49762 A25 1.83107 0.00119 0.00000 -0.03732 -0.02652 1.80455 A26 2.10506 -0.00001 0.00000 -0.00969 -0.01089 2.09416 A27 2.11015 0.00015 0.00000 -0.01403 -0.01491 2.09524 A28 2.04439 -0.00033 0.00000 0.01145 0.01291 2.05730 A29 1.25201 0.00072 0.00000 -0.11398 -0.11498 1.13703 A30 1.83528 -0.00094 0.00000 0.13339 0.11675 1.95203 A31 1.67851 0.00073 0.00000 0.02915 0.04056 1.71907 A32 2.05364 -0.00142 0.00000 -0.01725 -0.01343 2.04020 A33 2.16436 0.00107 0.00000 0.01768 0.01617 2.18053 A34 2.06406 0.00032 0.00000 -0.00275 -0.00587 2.05819 D1 -1.83723 -0.00244 0.00000 0.28457 0.28300 -1.55423 D2 0.30343 -0.00179 0.00000 0.39280 0.36950 0.67293 D3 0.77965 0.00254 0.00000 -0.33154 -0.32271 0.45694 D4 -1.32343 0.00236 0.00000 -0.31682 -0.31008 -1.63352 D5 2.92700 0.00224 0.00000 -0.33845 -0.33113 2.59587 D6 -3.07628 0.00142 0.00000 -0.37176 -0.37366 2.83324 D7 1.10382 0.00125 0.00000 -0.35704 -0.36104 0.74278 D8 -0.92893 0.00113 0.00000 -0.37867 -0.38209 -1.31102 D9 -1.42459 0.00106 0.00000 -0.42151 -0.41879 -1.84338 D10 0.57652 -0.00012 0.00000 -0.48841 -0.49002 0.08651 D11 2.69734 0.00023 0.00000 -0.44110 -0.43351 2.26383 D12 -0.36805 0.00116 0.00000 -0.00087 -0.00174 -0.36979 D13 2.94685 0.00126 0.00000 0.05952 0.06383 3.01068 D14 2.66518 0.00132 0.00000 -0.04129 -0.04806 2.61712 D15 -0.30312 0.00142 0.00000 0.01910 0.01751 -0.28560 D16 1.84029 0.00019 0.00000 0.00114 0.00876 1.84905 D17 -2.96964 0.00108 0.00000 0.07789 0.07312 -2.89652 D18 -0.06634 0.00008 0.00000 0.01843 0.01848 -0.04786 D19 -1.18836 -0.00001 0.00000 0.04359 0.05760 -1.13075 D20 0.28490 0.00089 0.00000 0.12034 0.12196 0.40687 D21 -3.09499 -0.00011 0.00000 0.06087 0.06733 -3.02766 D22 1.41953 -0.00069 0.00000 0.00599 -0.01130 1.40823 D23 -0.28950 -0.00032 0.00000 -0.09796 -0.09983 -0.38933 D24 2.90410 0.00033 0.00000 -0.04439 -0.05035 2.85376 D25 -1.53999 -0.00065 0.00000 0.06968 0.05824 -1.48175 D26 3.03417 -0.00028 0.00000 -0.03427 -0.03029 3.00387 D27 -0.05542 0.00037 0.00000 0.01930 0.01919 -0.03622 D28 0.09377 -0.00035 0.00000 -0.01713 -0.01770 0.07607 D29 -3.06420 -0.00073 0.00000 -0.01260 -0.01317 -3.07737 D30 3.00814 0.00116 0.00000 0.02087 0.02144 3.02958 D31 -0.14983 0.00079 0.00000 0.02540 0.02597 -0.12386 D32 -1.13050 0.00330 0.00000 0.20670 0.20756 -0.92294 D33 2.10748 0.00288 0.00000 0.10782 0.11331 2.22079 D34 2.21458 0.00209 0.00000 0.17390 0.17226 2.38684 D35 -0.83062 0.00168 0.00000 0.07501 0.07801 -0.75261 D36 2.85823 -0.00184 0.00000 0.08760 0.09801 2.95624 D37 -2.08073 -0.00169 0.00000 0.01839 0.01527 -2.06545 D38 1.01192 -0.00227 0.00000 -0.03136 -0.02993 0.98199 D39 -0.48051 -0.00123 0.00000 0.11801 0.13133 -0.34918 D40 0.86371 -0.00108 0.00000 0.04880 0.04859 0.91231 D41 -2.32682 -0.00167 0.00000 -0.00095 0.00339 -2.32343 D42 -3.08972 -0.00016 0.00000 -0.03662 -0.03385 -3.12357 D43 0.06403 -0.00028 0.00000 -0.06401 -0.06124 0.00280 D44 -0.05802 0.00027 0.00000 0.07638 0.07361 0.01559 D45 3.09573 0.00015 0.00000 0.04900 0.04623 -3.14123 D46 1.86336 -0.00467 0.00000 -0.08267 -0.09525 1.76811 D47 0.30010 -0.00332 0.00000 -0.16405 -0.16357 0.13653 D48 -2.61189 -0.00242 0.00000 -0.10350 -0.10650 -2.71840 D49 -1.18017 -0.00482 0.00000 -0.18127 -0.19109 -1.37126 D50 -2.74344 -0.00347 0.00000 -0.26265 -0.25940 -3.00284 D51 0.62776 -0.00257 0.00000 -0.20210 -0.20234 0.42542 Item Value Threshold Converged? Maximum Force 0.008254 0.000450 NO RMS Force 0.001925 0.000300 NO Maximum Displacement 1.087212 0.001800 NO RMS Displacement 0.177188 0.001200 NO Predicted change in Energy= 4.500552D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.868882 -0.145983 0.080968 2 8 0 1.272064 -1.267134 -0.595531 3 8 0 2.384856 1.069822 -0.450874 4 6 0 -0.361896 -1.361922 1.402015 5 1 0 -0.180223 -2.083026 2.195610 6 6 0 -0.776132 -1.869375 0.102135 7 1 0 -0.552857 -2.907937 -0.131146 8 6 0 -1.595579 0.353440 -0.351754 9 6 0 -2.824777 0.831641 -0.561342 10 1 0 -3.183543 1.753943 -0.126927 11 1 0 -3.554070 0.341040 -1.189363 12 6 0 -0.584234 0.949512 0.562963 13 6 0 -0.227563 2.235794 0.491508 14 1 0 0.515592 2.700494 1.128958 15 1 0 -0.648104 2.925604 -0.228298 16 6 0 -0.042293 -0.043051 1.529006 17 1 0 0.370563 0.330603 2.465696 18 6 0 -1.149501 -0.976330 -0.833610 19 1 0 -1.232550 -1.186237 -1.894209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.439035 0.000000 3 O 1.423821 2.592411 0.000000 4 C 2.863571 2.582440 4.109893 0.000000 5 H 3.524582 3.250428 4.850151 1.087561 0.000000 6 C 3.156997 2.246005 4.351614 1.455605 2.187096 7 H 3.679429 2.497643 4.955295 2.185683 2.496623 8 C 3.526919 3.302887 4.045602 2.745932 3.798508 9 C 4.837224 4.603273 5.216244 3.838263 4.805177 10 H 5.401846 5.403603 5.619611 4.473027 5.397818 11 H 5.591006 5.121565 6.028875 4.450314 5.358823 12 C 2.729507 3.114718 3.139719 2.469042 3.467715 13 C 3.199451 3.962453 3.012027 3.713573 4.643104 14 H 3.321462 4.391831 2.940937 4.165065 4.950149 15 H 3.983153 4.626117 3.562627 4.595946 5.583961 16 C 2.400000 2.782008 3.324074 1.362972 2.150555 17 H 2.856400 3.568833 3.620801 2.128979 2.490365 18 C 3.261374 2.450556 4.101817 2.401462 3.367558 19 H 3.821299 2.822445 4.500960 3.413794 4.317203 6 7 8 9 10 6 C 0.000000 7 H 1.087604 0.000000 8 C 2.412139 3.431110 0.000000 9 C 3.454364 4.396718 1.335488 0.000000 10 H 4.356206 5.352910 2.129221 1.080773 0.000000 11 H 3.777677 4.547852 2.130125 1.080264 1.806199 12 C 2.862746 3.919526 1.488229 2.509579 2.807038 13 C 4.159922 5.191482 2.475038 3.134591 3.058180 14 H 4.858665 5.846704 3.486863 4.184231 4.019553 15 H 4.808057 5.835128 2.743899 3.038669 2.794910 16 C 2.431037 3.350276 2.471266 3.588433 3.979793 17 H 3.426548 4.252579 3.435732 4.429919 4.623771 18 C 1.346311 2.140221 1.483057 2.479806 3.477228 19 H 2.158793 2.556291 2.209426 2.895436 3.946430 11 12 13 14 15 11 H 0.000000 12 C 3.501544 0.000000 13 C 4.181037 1.336728 0.000000 14 H 5.244405 2.143806 1.083775 0.000000 15 H 4.006028 2.129581 1.082042 1.801945 0.000000 16 C 4.457537 1.487320 2.510749 2.828129 3.502576 17 H 5.363050 2.216997 2.808010 2.724754 3.876766 18 C 2.764774 2.445160 3.594947 4.488122 3.980313 19 H 2.866852 3.319552 4.290913 5.225152 4.474826 16 17 18 19 16 C 0.000000 17 H 1.089704 0.000000 18 C 2.771077 3.860580 0.000000 19 H 3.800261 4.886669 1.084356 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 1.810112 -0.006054 -0.107487 2 8 0 1.262393 -1.178059 -0.737748 3 8 0 2.214580 1.232499 -0.681647 4 6 0 -0.266479 -1.348728 1.336479 5 1 0 0.001797 -2.040797 2.131375 6 6 0 -0.704096 -1.907480 0.065623 7 1 0 -0.419820 -2.932246 -0.162243 8 6 0 -1.697128 0.244627 -0.382418 9 6 0 -2.965151 0.632769 -0.540515 10 1 0 -3.366977 1.535916 -0.103559 11 1 0 -3.686714 0.081434 -1.125618 12 6 0 -0.688578 0.925945 0.474005 13 6 0 -0.426414 2.232269 0.366168 14 1 0 0.311210 2.758901 0.960421 15 1 0 -0.927104 2.877972 -0.343193 16 6 0 -0.034323 -0.008803 1.428109 17 1 0 0.394420 0.409700 2.338323 18 6 0 -1.182011 -1.059783 -0.864732 19 1 0 -1.299308 -1.294445 -1.916875 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5268509 1.0005316 0.7868415 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 346.6130661071 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998158 0.007395 0.011141 -0.059182 Ang= 6.96 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) = 0.212291487889E-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 0.010527079 -0.006802367 -0.011217034 2 8 0.021966774 0.007330984 -0.007509497 3 8 0.000194583 -0.001445337 0.001951472 4 6 0.001254099 0.001704429 0.009228399 5 1 0.000861234 0.000042055 0.000328028 6 6 0.003239328 -0.005538070 -0.000325331 7 1 -0.001994585 -0.001423661 0.000666153 8 6 0.003664583 -0.001953346 0.000302280 9 6 0.003636075 0.002683621 -0.003074941 10 1 0.000314202 -0.000097208 -0.000086341 11 1 0.000200282 -0.000036093 0.000024719 12 6 -0.000073787 0.001123854 0.002163175 13 6 0.000022329 0.001693892 0.004167786 14 1 -0.000940211 -0.001263282 -0.000576382 15 1 -0.000135161 -0.000310153 -0.000048173 16 6 -0.019309620 0.002513024 0.012909266 17 1 0.001115349 0.003033061 -0.001829127 18 6 -0.022179193 0.000574730 -0.007053361 19 1 -0.002363359 -0.001830135 -0.000021089 ------------------------------------------------------------------- Cartesian Forces: Max 0.022179193 RMS 0.006222159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019683472 RMS 0.003437779 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 --- 0.00211 0.00424 0.00847 0.00898 0.01019 Eigenvalues --- 0.01584 0.01668 0.01781 0.01869 0.01934 Eigenvalues --- 0.02031 0.02304 0.02471 0.02714 0.02883 Eigenvalues --- 0.04160 0.04433 0.04485 0.06039 0.07064 Eigenvalues --- 0.08546 0.08585 0.09357 0.10294 0.10661 Eigenvalues --- 0.10712 0.10861 0.11239 0.12999 0.15117 Eigenvalues --- 0.17364 0.25769 0.25950 0.26737 0.26842 Eigenvalues --- 0.26912 0.27658 0.27919 0.28011 0.32320 Eigenvalues --- 0.35331 0.37917 0.38655 0.46052 0.52321 Eigenvalues --- 0.58681 0.65104 0.75024 0.761241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D10 D11 1 0.32131 0.32036 0.30846 0.27374 0.26883 D4 D3 D9 D5 D2 1 0.26154 0.26059 0.25876 0.24869 -0.24613 RFO step: Lambda0=5.112259991D-03 Lambda=-1.09525223D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.748 Iteration 1 RMS(Cart)= 0.19682807 RMS(Int)= 0.02256718 Iteration 2 RMS(Cart)= 0.03350047 RMS(Int)= 0.00392537 Iteration 3 RMS(Cart)= 0.00108599 RMS(Int)= 0.00381416 Iteration 4 RMS(Cart)= 0.00000319 RMS(Int)= 0.00381416 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00381416 Iteration 1 RMS(Cart)= 0.00020804 RMS(Int)= 0.00009608 Iteration 2 RMS(Cart)= 0.00004404 RMS(Int)= 0.00010367 Iteration 3 RMS(Cart)= 0.00000930 RMS(Int)= 0.00010699 Iteration 4 RMS(Cart)= 0.00000195 RMS(Int)= 0.00010775 Iteration 5 RMS(Cart)= 0.00000041 RMS(Int)= 0.00010791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71938 -0.00410 0.00000 0.00341 0.00491 2.72430 R2 2.69063 -0.00189 0.00000 0.00754 0.00754 2.69817 R3 4.53534 0.01968 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01780 0.00000 0.00000 0.00000 4.63088 R5 2.05519 0.00036 0.00000 0.00029 0.00029 2.05548 R6 2.75070 0.00868 0.00000 0.03151 0.03573 2.78642 R7 2.57564 0.00119 0.00000 0.00493 0.00539 2.58104 R8 2.05527 0.00081 0.00000 0.00171 0.00171 2.05698 R9 2.54416 0.00877 0.00000 0.02052 0.02442 2.56858 R10 2.52371 -0.00241 0.00000 0.00310 0.00310 2.52681 R11 2.81235 0.00142 0.00000 -0.01755 -0.02136 2.79098 R12 2.80257 0.00246 0.00000 -0.00202 -0.00470 2.79788 R13 2.04236 -0.00022 0.00000 -0.00081 -0.00081 2.04155 R14 2.04140 -0.00013 0.00000 -0.00003 -0.00003 2.04137 R15 2.52605 -0.00035 0.00000 0.00429 0.00429 2.53034 R16 2.81063 -0.00284 0.00000 -0.02743 -0.02898 2.78164 R17 2.04804 -0.00153 0.00000 -0.00680 -0.00680 2.04124 R18 2.04476 -0.00011 0.00000 -0.00054 -0.00054 2.04422 R19 2.05924 -0.00011 0.00000 0.00204 0.00204 2.06128 R20 2.04914 0.00056 0.00000 0.00034 0.00034 2.04948 A1 2.26526 -0.00094 0.00000 -0.06518 -0.05541 2.20985 A2 1.55759 0.00322 0.00000 0.02985 0.01427 1.57186 A3 2.06840 -0.00276 0.00000 0.01262 0.01246 2.08086 A4 1.94233 -0.00085 0.00000 -0.16462 -0.16997 1.77236 A5 2.05785 0.00020 0.00000 -0.00292 0.00028 2.05813 A6 2.13464 -0.00037 0.00000 -0.00091 0.00207 2.13671 A7 2.07976 0.00020 0.00000 0.00122 -0.00549 2.07427 A8 2.05559 0.00080 0.00000 -0.00203 -0.00221 2.05338 A9 2.05823 -0.00127 0.00000 0.00351 0.00214 2.06036 A10 2.14274 0.00064 0.00000 0.00234 0.00336 2.14610 A11 2.18771 -0.00397 0.00000 -0.04267 -0.03877 2.14894 A12 2.14947 -0.00010 0.00000 -0.02455 -0.02098 2.12849 A13 1.93309 0.00412 0.00000 0.07509 0.06659 1.99968 A14 2.15079 -0.00020 0.00000 0.00149 0.00149 2.15228 A15 2.15315 -0.00006 0.00000 -0.00104 -0.00104 2.15211 A16 1.97918 0.00026 0.00000 -0.00041 -0.00041 1.97877 A17 2.13398 0.00284 0.00000 0.00934 0.01026 2.14424 A18 1.96010 0.00016 0.00000 0.02193 0.01929 1.97939 A19 2.18911 -0.00299 0.00000 -0.03118 -0.03031 2.15880 A20 2.17016 -0.00073 0.00000 -0.01022 -0.01031 2.15985 A21 2.14755 0.00004 0.00000 0.00151 0.00142 2.14897 A22 1.96538 0.00070 0.00000 0.00841 0.00832 1.97370 A23 1.65993 0.00088 0.00000 0.08606 0.07803 1.73795 A24 1.49762 -0.00273 0.00000 -0.12872 -0.12606 1.37156 A25 1.80455 0.00109 0.00000 0.01123 0.01387 1.81842 A26 2.09416 0.00191 0.00000 0.01821 0.01741 2.11158 A27 2.09524 0.00005 0.00000 -0.00575 -0.00309 2.09215 A28 2.05730 -0.00173 0.00000 -0.00428 -0.00632 2.05097 A29 1.13703 0.00478 0.00000 0.06088 0.05853 1.19556 A30 1.95203 -0.00476 0.00000 -0.05770 -0.06352 1.88851 A31 1.71907 -0.00062 0.00000 0.01760 0.02214 1.74121 A32 2.04020 -0.00299 0.00000 -0.00015 -0.00016 2.04004 A33 2.18053 0.00193 0.00000 0.02616 0.02817 2.20870 A34 2.05819 0.00113 0.00000 -0.02695 -0.02880 2.02939 D1 -1.55423 -0.00186 0.00000 0.19427 0.19053 -1.36370 D2 0.67293 -0.00307 0.00000 0.20284 0.18903 0.86197 D3 0.45694 0.00172 0.00000 -0.24629 -0.25291 0.20403 D4 -1.63352 -0.00001 0.00000 -0.25386 -0.25517 -1.88869 D5 2.59587 0.00235 0.00000 -0.22028 -0.22225 2.37362 D6 2.83324 0.00151 0.00000 -0.29868 -0.30515 2.52809 D7 0.74278 -0.00021 0.00000 -0.30625 -0.30741 0.43537 D8 -1.31102 0.00215 0.00000 -0.27267 -0.27449 -1.58551 D9 -1.84338 0.00431 0.00000 -0.15642 -0.14737 -1.99075 D10 0.08651 0.00378 0.00000 -0.12125 -0.11439 -0.02789 D11 2.26383 0.00255 0.00000 -0.16894 -0.16297 2.10086 D12 -0.36979 0.00197 0.00000 0.08836 0.08710 -0.28269 D13 3.01068 0.00112 0.00000 0.07117 0.07167 3.08235 D14 2.61712 0.00214 0.00000 0.06998 0.06673 2.68384 D15 -0.28560 0.00129 0.00000 0.05279 0.05130 -0.23430 D16 1.84905 0.00205 0.00000 0.11381 0.11425 1.96330 D17 -2.89652 -0.00046 0.00000 0.01563 0.01423 -2.88229 D18 -0.04786 0.00017 0.00000 0.04696 0.04671 -0.00115 D19 -1.13075 0.00181 0.00000 0.13322 0.13579 -0.99496 D20 0.40687 -0.00071 0.00000 0.03504 0.03577 0.44264 D21 -3.02766 -0.00007 0.00000 0.06636 0.06825 -2.95941 D22 1.40823 -0.00057 0.00000 -0.03826 -0.04536 1.36288 D23 -0.38933 0.00199 0.00000 0.00442 0.00375 -0.38559 D24 2.85376 0.00117 0.00000 0.01721 0.01477 2.86853 D25 -1.48175 -0.00147 0.00000 -0.05575 -0.06083 -1.54258 D26 3.00387 0.00108 0.00000 -0.01307 -0.01173 2.99214 D27 -0.03622 0.00027 0.00000 -0.00027 -0.00071 -0.03693 D28 0.07607 -0.00029 0.00000 -0.03960 -0.03905 0.03701 D29 -3.07737 -0.00042 0.00000 -0.03568 -0.03514 -3.11251 D30 3.02958 0.00051 0.00000 0.02484 0.02430 3.05388 D31 -0.12386 0.00037 0.00000 0.02875 0.02821 -0.09565 D32 -0.92294 0.00070 0.00000 0.26479 0.26583 -0.65711 D33 2.22079 0.00070 0.00000 0.22172 0.22334 2.44414 D34 2.38684 0.00026 0.00000 0.21486 0.21397 2.60081 D35 -0.75261 0.00026 0.00000 0.17179 0.17148 -0.58113 D36 2.95624 -0.00516 0.00000 -0.20298 -0.19878 2.75746 D37 -2.06545 -0.00236 0.00000 -0.15629 -0.15852 -2.22398 D38 0.98199 -0.00153 0.00000 -0.16509 -0.16514 0.81685 D39 -0.34918 -0.00519 0.00000 -0.15672 -0.14976 -0.49894 D40 0.91231 -0.00239 0.00000 -0.11004 -0.10951 0.80280 D41 -2.32343 -0.00156 0.00000 -0.11883 -0.11613 -2.43956 D42 -3.12357 0.00001 0.00000 -0.00245 -0.00143 -3.12500 D43 0.00280 -0.00001 0.00000 -0.02889 -0.02786 -0.02507 D44 0.01559 0.00001 0.00000 0.04653 0.04551 0.06110 D45 -3.14123 -0.00001 0.00000 0.02009 0.01907 -3.12215 D46 1.76811 -0.00190 0.00000 -0.13106 -0.13884 1.62927 D47 0.13653 -0.00128 0.00000 -0.15593 -0.15487 -0.01834 D48 -2.71840 -0.00218 0.00000 -0.18623 -0.18702 -2.90542 D49 -1.37126 -0.00191 0.00000 -0.17582 -0.18180 -1.55306 D50 -3.00284 -0.00129 0.00000 -0.20069 -0.19783 3.08251 D51 0.42542 -0.00219 0.00000 -0.23099 -0.22998 0.19544 Item Value Threshold Converged? Maximum Force 0.008173 0.000450 NO RMS Force 0.002242 0.000300 NO Maximum Displacement 1.044659 0.001800 NO RMS Displacement 0.218156 0.001200 NO Predicted change in Energy=-2.088102D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698882 -0.010487 -0.136836 2 8 0 1.298735 -1.320508 -0.586322 3 8 0 1.832046 1.161870 -0.940879 4 6 0 -0.337873 -1.395228 1.491161 5 1 0 -0.130972 -2.100605 2.292883 6 6 0 -0.802733 -1.934467 0.199918 7 1 0 -0.662447 -2.998255 0.016827 8 6 0 -1.478135 0.322673 -0.355837 9 6 0 -2.613364 0.915574 -0.740078 10 1 0 -2.927398 1.885021 -0.381339 11 1 0 -3.303270 0.475409 -1.445216 12 6 0 -0.555288 0.911848 0.635393 13 6 0 -0.302914 2.225151 0.702213 14 1 0 0.380169 2.669678 1.411139 15 1 0 -0.737634 2.946004 0.022813 16 6 0 0.010576 -0.076814 1.567635 17 1 0 0.514645 0.301122 2.458078 18 6 0 -1.129276 -1.051980 -0.780950 19 1 0 -1.255114 -1.275110 -1.834801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441635 0.000000 3 O 1.427809 2.563657 0.000000 4 C 2.952330 2.645752 4.142719 0.000000 5 H 3.690596 3.307935 4.995438 1.087714 0.000000 6 C 3.173828 2.326217 4.222652 1.474511 2.204396 7 H 3.811331 2.650444 4.944324 2.201977 2.503731 8 C 3.201936 3.234838 3.464654 2.768173 3.834428 9 C 4.451624 4.508683 4.456754 3.936508 4.945549 10 H 5.005517 5.308261 4.846477 4.579513 5.554878 11 H 5.193215 5.014127 5.205483 4.573311 5.538294 12 C 2.555058 3.148556 2.871674 2.470265 3.464418 13 C 3.115970 4.098451 2.896269 3.705510 4.612153 14 H 3.364299 4.555787 3.148558 4.128613 4.877943 15 H 3.834441 4.766652 3.273392 4.600234 5.566823 16 C 2.400000 2.801010 3.338374 1.365826 2.154471 17 H 2.869337 3.537351 3.745577 2.130567 2.492469 18 C 3.081893 2.450556 3.700829 2.430356 3.397745 19 H 3.634343 2.843045 4.033426 3.452214 4.356937 6 7 8 9 10 6 C 0.000000 7 H 1.088507 0.000000 8 C 2.420684 3.439882 0.000000 9 C 3.504955 4.438135 1.337130 0.000000 10 H 4.409144 5.397678 2.131184 1.080342 0.000000 11 H 3.842741 4.601941 2.131007 1.080248 1.805580 12 C 2.890048 3.960178 1.476926 2.475400 2.758208 13 C 4.219543 5.280434 2.473871 3.022147 2.859666 14 H 4.905554 5.929301 3.476194 4.082383 3.843002 15 H 4.884117 5.944737 2.752014 2.867579 2.466594 16 C 2.446016 3.375319 2.464872 3.632552 4.034723 17 H 3.439858 4.269793 3.448152 4.515550 4.734838 18 C 1.359234 2.154615 1.480572 2.464844 3.466830 19 H 2.186202 2.597885 2.188603 2.800421 3.859471 11 12 13 14 15 11 H 0.000000 12 C 3.474308 0.000000 13 C 4.083526 1.339001 0.000000 14 H 5.151825 2.137014 1.080176 0.000000 15 H 3.852458 2.132204 1.081756 1.803688 0.000000 16 C 4.512627 1.471983 2.479168 2.775664 3.476165 17 H 5.462834 2.199983 2.730083 2.593111 3.807115 18 C 2.738689 2.488395 3.690831 4.575414 4.096742 19 H 2.722322 3.372595 4.426619 5.363918 4.640724 16 17 18 19 16 C 0.000000 17 H 1.090784 0.000000 18 C 2.786766 3.876166 0.000000 19 H 3.822885 4.903607 1.084538 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 1.669569 0.273322 -0.162610 2 8 0 1.487751 -1.052046 -0.699876 3 8 0 1.615663 1.501432 -0.888888 4 6 0 -0.124667 -1.522887 1.344243 5 1 0 0.189619 -2.236329 2.102758 6 6 0 -0.490805 -2.044977 0.014752 7 1 0 -0.180121 -3.058332 -0.233108 8 6 0 -1.518608 0.105675 -0.407186 9 6 0 -2.732817 0.532290 -0.769971 10 1 0 -3.200556 1.413463 -0.355373 11 1 0 -3.339632 0.033696 -1.511668 12 6 0 -0.707183 0.769892 0.632870 13 6 0 -0.670029 2.099555 0.786294 14 1 0 -0.070667 2.601104 1.531945 15 1 0 -1.212194 2.783749 0.147443 16 6 0 0.006438 -0.173394 1.509048 17 1 0 0.439049 0.222080 2.428970 18 6 0 -0.950909 -1.164700 -0.913113 19 1 0 -1.034452 -1.336409 -1.980708 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3760985 1.1126945 0.8703864 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 348.8806179180 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997759 -0.032500 0.000330 -0.058493 Ang= -7.67 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) = 0.215507696597E-01 A.U. after 17 cycles NFock= 16 Conv=0.38D-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 0.014519766 -0.009787945 -0.015776786 2 8 0.017616456 0.008423644 -0.005893340 3 8 0.003831471 -0.001076171 0.001549448 4 6 0.000620572 0.001751038 -0.007632579 5 1 0.000339839 0.000394079 -0.000996423 6 6 0.003404159 0.008025234 -0.000166719 7 1 -0.001633469 0.001171495 0.000825338 8 6 -0.002422458 -0.000156313 -0.006334819 9 6 0.000022318 0.001388429 -0.003865977 10 1 -0.000241964 -0.000000628 0.000026019 11 1 -0.000242028 0.000001942 0.000090078 12 6 -0.002134997 0.003588423 0.003597371 13 6 -0.000008624 0.003679867 0.002441603 14 1 -0.000897692 0.000348555 0.000707475 15 1 0.000114011 0.000074691 -0.000168638 16 6 -0.015893367 -0.008695311 0.020652564 17 1 -0.000060904 0.001702394 -0.000462021 18 6 -0.015881384 -0.006097163 0.010128074 19 1 -0.001051705 -0.004736261 0.001279332 ------------------------------------------------------------------- Cartesian Forces: Max 0.020652564 RMS 0.006519727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025409093 RMS 0.003880295 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 --- -0.00003 0.00371 0.00853 0.00895 0.01005 Eigenvalues --- 0.01599 0.01672 0.01780 0.01872 0.01942 Eigenvalues --- 0.02036 0.02312 0.02469 0.02739 0.02934 Eigenvalues --- 0.04399 0.04439 0.04610 0.06019 0.07253 Eigenvalues --- 0.08549 0.08589 0.09510 0.10316 0.10671 Eigenvalues --- 0.10719 0.10863 0.11753 0.13389 0.15196 Eigenvalues --- 0.17457 0.25847 0.26005 0.26779 0.26842 Eigenvalues --- 0.26919 0.27664 0.27920 0.28012 0.32699 Eigenvalues --- 0.35562 0.37912 0.39322 0.45688 0.52295 Eigenvalues --- 0.59018 0.65178 0.75091 0.761571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D32 D8 D34 D33 D6 1 0.29762 -0.26754 0.26200 0.24898 -0.24794 D7 D50 D35 D51 D49 1 -0.24554 -0.22258 0.21337 -0.20613 -0.18549 RFO step: Lambda0=5.845607811D-04 Lambda=-1.14543217D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11164868 RMS(Int)= 0.04927616 Iteration 2 RMS(Cart)= 0.05611956 RMS(Int)= 0.00810330 Iteration 3 RMS(Cart)= 0.00431340 RMS(Int)= 0.00670736 Iteration 4 RMS(Cart)= 0.00002558 RMS(Int)= 0.00670731 Iteration 5 RMS(Cart)= 0.00000021 RMS(Int)= 0.00670731 Iteration 1 RMS(Cart)= 0.00015719 RMS(Int)= 0.00006461 Iteration 2 RMS(Cart)= 0.00003203 RMS(Int)= 0.00006980 Iteration 3 RMS(Cart)= 0.00000678 RMS(Int)= 0.00007211 Iteration 4 RMS(Cart)= 0.00000144 RMS(Int)= 0.00007265 Iteration 5 RMS(Cart)= 0.00000031 RMS(Int)= 0.00007276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72430 -0.00771 0.00000 -0.02467 -0.02028 2.70401 R2 2.69817 -0.00140 0.00000 -0.00936 -0.00936 2.68881 R3 4.53534 0.02541 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01610 0.00000 0.00000 0.00000 4.63088 R5 2.05548 -0.00093 0.00000 -0.00004 -0.00004 2.05545 R6 2.78642 -0.00649 0.00000 -0.01099 -0.01175 2.77467 R7 2.58104 -0.00460 0.00000 0.00093 -0.00194 2.57910 R8 2.05698 -0.00149 0.00000 -0.00197 -0.00197 2.05501 R9 2.56858 -0.00833 0.00000 -0.01267 -0.01003 2.55855 R10 2.52681 0.00209 0.00000 -0.00196 -0.00196 2.52485 R11 2.79098 0.00813 0.00000 0.01766 0.01556 2.80655 R12 2.79788 0.00331 0.00000 0.01415 0.01213 2.81001 R13 2.04155 0.00008 0.00000 0.00042 0.00042 2.04197 R14 2.04137 0.00009 0.00000 0.00016 0.00016 2.04153 R15 2.53034 0.00402 0.00000 -0.00206 -0.00206 2.52829 R16 2.78164 0.00598 0.00000 0.01338 0.01391 2.79555 R17 2.04124 0.00004 0.00000 0.00332 0.00332 2.04456 R18 2.04422 0.00011 0.00000 0.00024 0.00024 2.04447 R19 2.06128 0.00018 0.00000 -0.00033 -0.00033 2.06096 R20 2.04948 -0.00015 0.00000 0.00011 0.00011 2.04959 A1 2.20985 0.00090 0.00000 0.03579 0.05084 2.26069 A2 1.57186 -0.00186 0.00000 0.13765 0.10916 1.68102 A3 2.08086 0.00095 0.00000 -0.07414 -0.07887 2.00199 A4 1.77236 0.00487 0.00000 0.15057 0.12227 1.89463 A5 2.05813 -0.00181 0.00000 -0.00562 -0.00255 2.05558 A6 2.13671 -0.00173 0.00000 -0.00799 -0.00465 2.13206 A7 2.07427 0.00368 0.00000 0.02045 0.01251 2.08679 A8 2.05338 -0.00122 0.00000 0.00342 0.00047 2.05385 A9 2.06036 0.00236 0.00000 0.00441 0.00718 2.06754 A10 2.14610 -0.00085 0.00000 -0.00187 -0.00294 2.14316 A11 2.14894 0.00174 0.00000 0.00311 0.00818 2.15712 A12 2.12849 -0.00108 0.00000 -0.00190 0.00250 2.13098 A13 1.99968 -0.00078 0.00000 -0.00547 -0.01526 1.98442 A14 2.15228 0.00015 0.00000 -0.00051 -0.00052 2.15176 A15 2.15211 0.00008 0.00000 0.00053 0.00053 2.15264 A16 1.97877 -0.00023 0.00000 -0.00007 -0.00007 1.97870 A17 2.14424 0.00286 0.00000 0.00244 -0.00003 2.14421 A18 1.97939 -0.00310 0.00000 -0.00894 -0.00471 1.97468 A19 2.15880 0.00023 0.00000 0.00795 0.00549 2.16429 A20 2.15985 0.00029 0.00000 0.00298 0.00291 2.16276 A21 2.14897 -0.00010 0.00000 -0.00070 -0.00077 2.14820 A22 1.97370 -0.00016 0.00000 -0.00154 -0.00161 1.97210 A23 1.73795 -0.00425 0.00000 -0.04232 -0.05148 1.68647 A24 1.37156 0.00512 0.00000 0.05780 0.05440 1.42596 A25 1.81842 -0.00038 0.00000 -0.01353 -0.00358 1.81484 A26 2.11158 -0.00130 0.00000 -0.00770 -0.00669 2.10489 A27 2.09215 0.00143 0.00000 0.01386 0.01508 2.10724 A28 2.05097 -0.00026 0.00000 -0.00644 -0.00794 2.04303 A29 1.19556 0.00048 0.00000 0.08096 0.07602 1.27159 A30 1.88851 0.00159 0.00000 -0.01912 -0.02938 1.85912 A31 1.74121 -0.00191 0.00000 -0.06793 -0.05707 1.68415 A32 2.04004 0.00040 0.00000 -0.00177 0.00120 2.04124 A33 2.20870 -0.00216 0.00000 -0.01331 -0.01418 2.19452 A34 2.02939 0.00168 0.00000 0.01564 0.01383 2.04322 D1 -1.36370 -0.00563 0.00000 -0.31983 -0.33153 -1.69523 D2 0.86197 -0.00556 0.00000 -0.27193 -0.29645 0.56551 D3 0.20403 0.00115 0.00000 0.30651 0.30782 0.51186 D4 -1.88869 0.00150 0.00000 0.30411 0.30504 -1.58364 D5 2.37362 0.00079 0.00000 0.29881 0.30241 2.67603 D6 2.52809 0.00135 0.00000 0.41834 0.41139 2.93948 D7 0.43537 0.00170 0.00000 0.41593 0.40861 0.84398 D8 -1.58551 0.00099 0.00000 0.41063 0.40598 -1.17953 D9 -1.99075 0.00281 0.00000 0.34112 0.33928 -1.65147 D10 -0.02789 0.00288 0.00000 0.36037 0.36233 0.33444 D11 2.10086 0.00448 0.00000 0.33659 0.34127 2.44213 D12 -0.28269 0.00024 0.00000 -0.02553 -0.02693 -0.30962 D13 3.08235 -0.00101 0.00000 -0.05336 -0.05007 3.03228 D14 2.68384 0.00088 0.00000 0.01574 0.00941 2.69326 D15 -0.23430 -0.00037 0.00000 -0.01210 -0.01372 -0.24803 D16 1.96330 -0.00258 0.00000 -0.05930 -0.05365 1.90964 D17 -2.88229 0.00081 0.00000 -0.01706 -0.02071 -2.90300 D18 -0.00115 0.00022 0.00000 -0.01924 -0.01982 -0.02097 D19 -0.99496 -0.00328 0.00000 -0.10295 -0.09198 -1.08694 D20 0.44264 0.00012 0.00000 -0.06071 -0.05903 0.38360 D21 -2.95941 -0.00047 0.00000 -0.06289 -0.05814 -3.01755 D22 1.36288 0.00173 0.00000 0.04891 0.03290 1.39577 D23 -0.38559 -0.00020 0.00000 0.03463 0.03266 -0.35293 D24 2.86853 0.00053 0.00000 0.02728 0.02183 2.89036 D25 -1.54258 0.00042 0.00000 0.01871 0.00794 -1.53464 D26 2.99214 -0.00151 0.00000 0.00442 0.00770 2.99984 D27 -0.03693 -0.00078 0.00000 -0.00293 -0.00312 -0.04005 D28 0.03701 0.00057 0.00000 0.03216 0.03108 0.06809 D29 -3.11251 0.00084 0.00000 0.02515 0.02407 -3.08845 D30 3.05388 -0.00080 0.00000 -0.01168 -0.01060 3.04328 D31 -0.09565 -0.00053 0.00000 -0.01869 -0.01761 -0.11325 D32 -0.65711 0.00166 0.00000 -0.14758 -0.14810 -0.80521 D33 2.44414 0.00167 0.00000 -0.10876 -0.10642 2.33771 D34 2.60081 0.00298 0.00000 -0.10687 -0.11059 2.49023 D35 -0.58113 0.00299 0.00000 -0.06805 -0.06891 -0.65003 D36 2.75746 -0.00216 0.00000 -0.03912 -0.03203 2.72543 D37 -2.22398 -0.00085 0.00000 0.04442 0.04168 -2.18230 D38 0.81685 -0.00175 0.00000 0.04922 0.04977 0.86662 D39 -0.49894 -0.00325 0.00000 -0.07893 -0.06847 -0.56741 D40 0.80280 -0.00194 0.00000 0.00462 0.00524 0.80804 D41 -2.43956 -0.00284 0.00000 0.00942 0.01333 -2.42623 D42 -3.12500 -0.00103 0.00000 0.01096 0.01274 -3.11226 D43 -0.02507 -0.00019 0.00000 0.03424 0.03602 0.01096 D44 0.06110 -0.00097 0.00000 -0.03145 -0.03324 0.02786 D45 -3.12215 -0.00012 0.00000 -0.00818 -0.00996 -3.13211 D46 1.62927 -0.00224 0.00000 0.08572 0.07254 1.70181 D47 -0.01834 -0.00044 0.00000 0.10041 0.10008 0.08174 D48 -2.90542 -0.00011 0.00000 0.09959 0.09589 -2.80953 D49 -1.55306 -0.00216 0.00000 0.12476 0.11463 -1.43843 D50 3.08251 -0.00037 0.00000 0.13946 0.14217 -3.05850 D51 0.19544 -0.00004 0.00000 0.13864 0.13797 0.33341 Item Value Threshold Converged? Maximum Force 0.009006 0.000450 NO RMS Force 0.002483 0.000300 NO Maximum Displacement 0.969045 0.001800 NO RMS Displacement 0.160610 0.001200 NO Predicted change in Energy=-8.730994D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.776333 -0.081182 -0.032377 2 8 0 1.266612 -1.151977 -0.833044 3 8 0 2.236750 1.205658 -0.428083 4 6 0 -0.336705 -1.383065 1.457246 5 1 0 -0.131737 -2.086950 2.260747 6 6 0 -0.799797 -1.925591 0.173852 7 1 0 -0.637999 -2.984261 -0.014885 8 6 0 -1.545348 0.316904 -0.359815 9 6 0 -2.724628 0.867814 -0.661380 10 1 0 -3.044260 1.828525 -0.283906 11 1 0 -3.446724 0.403135 -1.316944 12 6 0 -0.576270 0.918906 0.591073 13 6 0 -0.244547 2.214802 0.566217 14 1 0 0.478205 2.665868 1.233112 15 1 0 -0.664478 2.918440 -0.140201 16 6 0 -0.023849 -0.058186 1.554700 17 1 0 0.429891 0.342109 2.462068 18 6 0 -1.181828 -1.058326 -0.793111 19 1 0 -1.330985 -1.301727 -1.839465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.430903 0.000000 3 O 1.422857 2.581395 0.000000 4 C 2.894616 2.805254 4.108360 0.000000 5 H 3.594754 3.521519 4.866292 1.087695 0.000000 6 C 3.175030 2.425359 4.403142 1.468294 2.197151 7 H 3.775867 2.766622 5.098072 2.195854 2.497993 8 C 3.361436 3.207597 3.885718 2.766302 3.826769 9 C 4.642724 4.476497 4.978337 3.906048 4.898218 10 H 5.191181 5.269589 5.319569 4.547173 5.503544 11 H 5.400462 4.986789 5.808269 4.534188 5.476270 12 C 2.631275 3.116550 3.005660 2.471178 3.467072 13 C 3.116700 3.946738 2.857243 3.707705 4.624849 14 H 3.291335 4.412089 2.825644 4.136203 4.900749 15 H 3.868710 4.558228 3.381364 4.600242 5.576943 16 C 2.400000 2.926259 3.261754 1.364801 2.150820 17 H 2.866067 3.713510 3.516167 2.138590 2.501257 18 C 3.206905 2.450556 4.116496 2.425653 3.389219 19 H 3.796146 2.789771 4.583417 3.444345 4.343560 6 7 8 9 10 6 C 0.000000 7 H 1.087467 0.000000 8 C 2.422690 3.440923 0.000000 9 C 3.493665 4.428370 1.336093 0.000000 10 H 4.397788 5.387521 2.130141 1.080563 0.000000 11 H 3.827748 4.588980 2.130437 1.080330 1.805791 12 C 2.883609 3.950407 1.485162 2.487306 2.771997 13 C 4.195844 5.246213 2.480249 3.077689 2.951324 14 H 4.882296 5.892993 3.485658 4.132824 3.925588 15 H 4.856087 5.904091 2.755386 2.953119 2.621436 16 C 2.448681 3.376788 2.474070 3.614235 4.007872 17 H 3.448265 4.282573 3.444595 4.470267 4.671139 18 C 1.353925 2.147233 1.486994 2.471357 3.473018 19 H 2.173663 2.576867 2.203470 2.834966 3.892757 11 12 13 14 15 11 H 0.000000 12 C 3.485119 0.000000 13 C 4.133082 1.337911 0.000000 14 H 5.198828 2.139160 1.081933 0.000000 15 H 3.930951 2.130887 1.081885 1.804302 0.000000 16 C 4.491684 1.479343 2.488430 2.788538 3.484738 17 H 5.414130 2.201290 2.748836 2.629168 3.821902 18 C 2.745910 2.488396 3.666011 4.553121 4.063079 19 H 2.766935 3.377621 4.397003 5.334389 4.597993 16 17 18 19 16 C 0.000000 17 H 1.090611 0.000000 18 C 2.802394 3.892949 0.000000 19 H 3.843873 4.930119 1.084596 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 1.731454 -0.088034 -0.171217 2 8 0 1.192894 -1.168960 -0.938703 3 8 0 2.178622 1.192718 -0.600447 4 6 0 -0.328643 -1.366844 1.409747 5 1 0 -0.095962 -2.060003 2.215023 6 6 0 -0.837248 -1.926171 0.151032 7 1 0 -0.683068 -2.987515 -0.028857 8 6 0 -1.599406 0.309815 -0.386471 9 6 0 -2.788170 0.858084 -0.653657 10 1 0 -3.093491 1.824245 -0.278254 11 1 0 -3.533359 0.385461 -1.276902 12 6 0 -0.596841 0.923446 0.521287 13 6 0 -0.265169 2.218459 0.467064 14 1 0 0.481066 2.677623 1.101794 15 1 0 -0.709247 2.912967 -0.233598 16 6 0 -0.011481 -0.041164 1.478020 17 1 0 0.474371 0.370847 2.363248 18 6 0 -1.252529 -1.071642 -0.813558 19 1 0 -1.438776 -1.329052 -1.850573 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4531235 1.0388763 0.8188710 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 346.8243827241 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996034 0.024065 -0.005898 0.085458 Ang= 10.21 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) = 0.135609853883E-01 A.U. after 17 cycles NFock= 16 Conv=0.31D-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 0.015358492 -0.003581332 -0.011148766 2 8 0.009181449 0.003266554 -0.003959897 3 8 0.002201956 -0.000211577 0.001578218 4 6 0.000600093 0.001556673 -0.004029089 5 1 0.000806736 0.000099543 -0.000626128 6 6 0.004373176 0.004543323 0.001589015 7 1 -0.001503712 0.000291299 0.000704678 8 6 0.000870329 -0.003229254 -0.001022990 9 6 0.001480528 0.002185592 -0.004118850 10 1 -0.000087230 -0.000131603 0.000163677 11 1 -0.000071218 0.000058465 0.000029331 12 6 -0.001022226 0.000162197 -0.000666131 13 6 -0.002533448 0.002676520 0.002809975 14 1 -0.000421302 -0.000061566 0.000027508 15 1 0.000332571 -0.000048700 -0.000290682 16 6 -0.015548089 -0.005639455 0.012334544 17 1 0.000613587 0.001033774 -0.000872339 18 6 -0.013390808 -0.000083315 0.006488283 19 1 -0.001240886 -0.002887136 0.001009642 ------------------------------------------------------------------- Cartesian Forces: Max 0.015548089 RMS 0.004731471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018907805 RMS 0.002588644 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 --- 0.00166 0.00306 0.00852 0.00912 0.01027 Eigenvalues --- 0.01600 0.01673 0.01783 0.01873 0.01941 Eigenvalues --- 0.02037 0.02317 0.02506 0.02762 0.03062 Eigenvalues --- 0.04403 0.04438 0.04638 0.06046 0.07358 Eigenvalues --- 0.08549 0.08591 0.09599 0.10345 0.10716 Eigenvalues --- 0.10721 0.10870 0.11700 0.13291 0.15171 Eigenvalues --- 0.17434 0.25831 0.26004 0.26766 0.26843 Eigenvalues --- 0.26918 0.27682 0.27920 0.28014 0.32819 Eigenvalues --- 0.35596 0.38025 0.39171 0.46412 0.52343 Eigenvalues --- 0.59085 0.65415 0.75062 0.761961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D32 D34 D33 D50 D8 1 0.30448 0.27307 0.24950 -0.24644 -0.24158 D6 D51 D7 D35 D49 1 -0.23113 -0.22772 -0.22377 0.21809 -0.19298 RFO step: Lambda0=3.375840399D-03 Lambda=-8.33014406D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.876 Iteration 1 RMS(Cart)= 0.15959296 RMS(Int)= 0.05569768 Iteration 2 RMS(Cart)= 0.06624162 RMS(Int)= 0.00889285 Iteration 3 RMS(Cart)= 0.00620284 RMS(Int)= 0.00622631 Iteration 4 RMS(Cart)= 0.00007924 RMS(Int)= 0.00622592 Iteration 5 RMS(Cart)= 0.00000023 RMS(Int)= 0.00622592 Iteration 1 RMS(Cart)= 0.00017851 RMS(Int)= 0.00007530 Iteration 2 RMS(Cart)= 0.00003934 RMS(Int)= 0.00008137 Iteration 3 RMS(Cart)= 0.00000857 RMS(Int)= 0.00008413 Iteration 4 RMS(Cart)= 0.00000186 RMS(Int)= 0.00008478 Iteration 5 RMS(Cart)= 0.00000040 RMS(Int)= 0.00008492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70401 -0.00058 0.00000 0.00222 0.00520 2.70921 R2 2.68881 0.00008 0.00000 -0.01162 -0.01162 2.67719 R3 4.53534 0.01891 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01120 0.00000 0.00000 0.00000 4.63088 R5 2.05545 -0.00037 0.00000 0.00025 0.00025 2.05569 R6 2.77467 -0.00496 0.00000 -0.01702 -0.01414 2.76053 R7 2.57910 -0.00400 0.00000 -0.01160 -0.01297 2.56613 R8 2.05501 -0.00063 0.00000 -0.00152 -0.00152 2.05349 R9 2.55855 -0.00291 0.00000 0.00069 0.00466 2.56321 R10 2.52485 0.00059 0.00000 -0.00116 -0.00116 2.52369 R11 2.80655 0.00127 0.00000 -0.00773 -0.01262 2.79393 R12 2.81001 -0.00157 0.00000 -0.01418 -0.01622 2.79379 R13 2.04197 -0.00003 0.00000 0.00009 0.00009 2.04206 R14 2.04153 0.00000 0.00000 -0.00059 -0.00059 2.04093 R15 2.52829 0.00179 0.00000 -0.00328 -0.00328 2.52500 R16 2.79555 0.00273 0.00000 0.01416 0.01124 2.80680 R17 2.04456 -0.00029 0.00000 0.00204 0.00204 2.04660 R18 2.04447 0.00003 0.00000 -0.00003 -0.00003 2.04443 R19 2.06096 -0.00009 0.00000 0.00062 0.00062 2.06157 R20 2.04959 -0.00016 0.00000 0.00003 0.00003 2.04962 A1 2.26069 0.00192 0.00000 0.13432 0.15097 2.41165 A2 1.68102 -0.00361 0.00000 0.04059 0.01150 1.69252 A3 2.00199 0.00082 0.00000 -0.13497 -0.12781 1.87418 A4 1.89463 0.00249 0.00000 0.12906 0.10016 1.99479 A5 2.05558 -0.00078 0.00000 0.00692 0.01111 2.06669 A6 2.13206 -0.00086 0.00000 0.00289 0.00758 2.13964 A7 2.08679 0.00174 0.00000 -0.00442 -0.01453 2.07226 A8 2.05385 -0.00040 0.00000 0.00419 0.00305 2.05690 A9 2.06754 0.00087 0.00000 0.00439 0.00471 2.07225 A10 2.14316 -0.00026 0.00000 -0.00279 -0.00309 2.14008 A11 2.15712 -0.00015 0.00000 0.00721 0.01342 2.17054 A12 2.13098 -0.00036 0.00000 0.01894 0.02391 2.15489 A13 1.98442 0.00046 0.00000 -0.02868 -0.03968 1.94474 A14 2.15176 -0.00006 0.00000 -0.00363 -0.00364 2.14813 A15 2.15264 0.00012 0.00000 0.00193 0.00193 2.15457 A16 1.97870 -0.00007 0.00000 0.00164 0.00164 1.98034 A17 2.14421 0.00078 0.00000 0.00348 0.00262 2.14683 A18 1.97468 -0.00152 0.00000 -0.02545 -0.02582 1.94886 A19 2.16429 0.00074 0.00000 0.02189 0.02125 2.18554 A20 2.16276 -0.00003 0.00000 0.00040 0.00040 2.16316 A21 2.14820 0.00004 0.00000 -0.00039 -0.00039 2.14781 A22 1.97210 -0.00002 0.00000 -0.00006 -0.00007 1.97203 A23 1.68647 -0.00167 0.00000 -0.08389 -0.09311 1.59337 A24 1.42596 0.00278 0.00000 0.04980 0.04645 1.47241 A25 1.81484 -0.00091 0.00000 0.01248 0.02257 1.83741 A26 2.10489 -0.00032 0.00000 0.01142 0.00932 2.11421 A27 2.10724 0.00031 0.00000 0.01486 0.01910 2.12633 A28 2.04303 -0.00002 0.00000 -0.01971 -0.02156 2.02147 A29 1.27159 -0.00033 0.00000 0.01350 0.00832 1.27991 A30 1.85912 0.00097 0.00000 -0.02990 -0.03551 1.82361 A31 1.68415 -0.00088 0.00000 -0.01464 -0.00590 1.67825 A32 2.04124 0.00046 0.00000 0.00780 0.00876 2.05000 A33 2.19452 -0.00129 0.00000 -0.01829 -0.01728 2.17724 A34 2.04322 0.00083 0.00000 0.01305 0.01084 2.05405 D1 -1.69523 -0.00175 0.00000 -0.27691 -0.27838 -1.97361 D2 0.56551 -0.00310 0.00000 -0.32640 -0.33966 0.22585 D3 0.51186 0.00140 0.00000 0.35009 0.34371 0.85557 D4 -1.58364 0.00141 0.00000 0.32756 0.32452 -1.25913 D5 2.67603 0.00082 0.00000 0.33814 0.33632 3.01235 D6 2.93948 0.00148 0.00000 0.46454 0.45707 -2.88663 D7 0.84398 0.00149 0.00000 0.44200 0.43788 1.28186 D8 -1.17953 0.00090 0.00000 0.45259 0.44968 -0.72985 D9 -1.65147 0.00158 0.00000 0.31513 0.32022 -1.33125 D10 0.33444 0.00180 0.00000 0.33213 0.33828 0.67272 D11 2.44213 0.00264 0.00000 0.33104 0.33724 2.77937 D12 -0.30962 0.00055 0.00000 -0.04951 -0.04937 -0.35899 D13 3.03228 -0.00055 0.00000 -0.07989 -0.07568 2.95660 D14 2.69326 0.00130 0.00000 -0.00673 -0.01088 2.68238 D15 -0.24803 0.00019 0.00000 -0.03712 -0.03718 -0.28521 D16 1.90964 -0.00198 0.00000 -0.07620 -0.06902 1.84062 D17 -2.90300 0.00027 0.00000 -0.06650 -0.07009 -2.97309 D18 -0.02097 0.00015 0.00000 -0.03956 -0.03936 -0.06033 D19 -1.08694 -0.00278 0.00000 -0.12121 -0.10940 -1.19634 D20 0.38360 -0.00053 0.00000 -0.11151 -0.11047 0.27314 D21 -3.01755 -0.00065 0.00000 -0.08457 -0.07974 -3.09729 D22 1.39577 0.00140 0.00000 0.04074 0.02962 1.42539 D23 -0.35293 0.00055 0.00000 0.07044 0.06840 -0.28453 D24 2.89036 0.00050 0.00000 0.03865 0.03435 2.92472 D25 -1.53464 0.00025 0.00000 0.00780 0.00119 -1.53345 D26 2.99984 -0.00060 0.00000 0.03750 0.03996 3.03981 D27 -0.04005 -0.00066 0.00000 0.00571 0.00592 -0.03413 D28 0.06809 -0.00003 0.00000 0.01460 0.01413 0.08222 D29 -3.08845 0.00018 0.00000 0.00943 0.00897 -3.07948 D30 3.04328 -0.00035 0.00000 -0.00758 -0.00711 3.03617 D31 -0.11325 -0.00014 0.00000 -0.01274 -0.01228 -0.12553 D32 -0.80521 0.00237 0.00000 -0.23593 -0.23475 -1.03996 D33 2.33771 0.00210 0.00000 -0.17553 -0.17218 2.16553 D34 2.49023 0.00273 0.00000 -0.21926 -0.22063 2.26960 D35 -0.65003 0.00246 0.00000 -0.15885 -0.15807 -0.80810 D36 2.72543 -0.00191 0.00000 0.04440 0.05150 2.77694 D37 -2.18230 -0.00175 0.00000 0.04762 0.04592 -2.13638 D38 0.86662 -0.00183 0.00000 0.07473 0.07582 0.94243 D39 -0.56741 -0.00224 0.00000 0.02693 0.03657 -0.53084 D40 0.80804 -0.00208 0.00000 0.03015 0.03098 0.83902 D41 -2.42623 -0.00216 0.00000 0.05726 0.06088 -2.36535 D42 -3.11226 -0.00042 0.00000 0.04461 0.04671 -3.06555 D43 0.01096 -0.00053 0.00000 0.04078 0.04288 0.05383 D44 0.02786 -0.00012 0.00000 -0.02243 -0.02452 0.00334 D45 -3.13211 -0.00023 0.00000 -0.02626 -0.02836 3.12272 D46 1.70181 -0.00097 0.00000 0.13372 0.12217 1.82398 D47 0.08174 -0.00069 0.00000 0.20388 0.20458 0.28632 D48 -2.80953 -0.00062 0.00000 0.17311 0.17004 -2.63949 D49 -1.43843 -0.00125 0.00000 0.19495 0.18642 -1.25201 D50 -3.05850 -0.00097 0.00000 0.26511 0.26883 -2.78967 D51 0.33341 -0.00090 0.00000 0.23434 0.23429 0.56770 Item Value Threshold Converged? Maximum Force 0.005441 0.000450 NO RMS Force 0.001406 0.000300 NO Maximum Displacement 1.324374 0.001800 NO RMS Displacement 0.214334 0.001200 NO Predicted change in Energy=-2.226550D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.827870 -0.146487 0.109678 2 8 0 1.217273 -0.891463 -0.952180 3 8 0 2.547880 1.062666 0.272746 4 6 0 -0.316916 -1.363339 1.402061 5 1 0 -0.094970 -2.071645 2.197303 6 6 0 -0.740761 -1.884874 0.105017 7 1 0 -0.498548 -2.917655 -0.130625 8 6 0 -1.641127 0.319591 -0.347026 9 6 0 -2.871248 0.811379 -0.515711 10 1 0 -3.195553 1.748818 -0.087045 11 1 0 -3.631896 0.322634 -1.106455 12 6 0 -0.608924 0.931574 0.516659 13 6 0 -0.149964 2.173134 0.334318 14 1 0 0.652458 2.612398 0.914042 15 1 0 -0.533842 2.838291 -0.427682 16 6 0 -0.102728 -0.028570 1.530554 17 1 0 0.253621 0.409752 2.463846 18 6 0 -1.226349 -1.018673 -0.818938 19 1 0 -1.387638 -1.256635 -1.864758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.433653 0.000000 3 O 1.416706 2.662626 0.000000 4 C 2.784078 2.849361 3.920193 0.000000 5 H 3.429537 3.610270 4.529071 1.087827 0.000000 6 C 3.101593 2.436889 4.419422 1.460810 2.197632 7 H 3.626202 2.779289 5.028557 2.190438 2.509553 8 C 3.529836 3.162802 4.299309 2.764976 3.818667 9 C 4.836355 4.450414 5.481949 3.864177 4.835286 10 H 5.372677 5.214651 5.795454 4.493273 5.424739 11 H 5.613207 5.001227 6.374910 4.486005 5.399743 12 C 2.695517 2.969167 3.168926 2.477061 3.479660 13 C 3.056621 3.593908 2.918098 3.697917 4.635934 14 H 3.104841 4.009843 2.530920 4.121205 4.913824 15 H 3.843870 4.153621 3.624977 4.587887 5.584856 16 C 2.399999 2.941250 3.130271 1.357938 2.149133 17 H 2.886133 3.780347 3.238957 2.144003 2.519899 18 C 3.309274 2.450557 4.446184 2.424603 3.389171 19 H 3.933233 2.784190 5.043450 3.439468 4.339996 6 7 8 9 10 6 C 0.000000 7 H 1.086661 0.000000 8 C 2.423771 3.439779 0.000000 9 C 3.491999 4.436631 1.335481 0.000000 10 H 4.389374 5.389963 2.127562 1.080611 0.000000 11 H 3.833981 4.611896 2.130704 1.080016 1.806542 12 C 2.849423 3.904834 1.478486 2.489648 2.779028 13 C 4.107195 5.123848 2.474554 3.159480 3.103740 14 H 4.777136 5.744356 3.479624 4.207656 4.068800 15 H 4.757611 5.763714 2.752532 3.095091 2.896151 16 C 2.425924 3.356040 2.452181 3.543645 3.916797 17 H 3.437757 4.285869 3.391047 4.336343 4.494101 18 C 1.356390 2.146998 1.478409 2.479260 3.474541 19 H 2.166368 2.560602 2.202784 2.880575 3.932120 11 12 13 14 15 11 H 0.000000 12 C 3.484777 0.000000 13 C 4.198097 1.336175 0.000000 14 H 5.261284 2.138729 1.083012 0.000000 15 H 4.048110 2.129081 1.081868 1.805148 0.000000 16 C 4.419523 1.485292 2.506135 2.815155 3.498490 17 H 5.277488 2.192673 2.794153 2.722611 3.857309 18 C 2.769192 2.443051 3.560370 4.440474 3.938123 19 H 2.847070 3.326531 4.258061 5.182001 4.422959 16 17 18 19 16 C 0.000000 17 H 1.090937 0.000000 18 C 2.786206 3.873936 0.000000 19 H 3.832399 4.920101 1.084610 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 1.753944 -0.201617 -0.208457 2 8 0 1.011731 -0.994338 -1.144446 3 8 0 2.513075 0.994531 -0.206393 4 6 0 -0.256245 -1.273549 1.391917 5 1 0 0.039160 -1.936420 2.202290 6 6 0 -0.834809 -1.863443 0.187236 7 1 0 -0.642578 -2.915444 -0.005560 8 6 0 -1.733849 0.332819 -0.305540 9 6 0 -2.964519 0.847646 -0.368095 10 1 0 -3.218498 1.819000 0.031512 11 1 0 -3.797164 0.344433 -0.837045 12 6 0 -0.598014 0.968461 0.395715 13 6 0 -0.136547 2.182599 0.082219 14 1 0 0.735309 2.634572 0.538838 15 1 0 -0.589963 2.809098 -0.674319 16 6 0 -0.000844 0.060061 1.407787 17 1 0 0.467821 0.545966 2.264754 18 6 0 -1.403326 -1.043687 -0.731776 19 1 0 -1.686717 -1.342311 -1.735216 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6078887 0.9725036 0.7870602 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 346.7006757893 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999691 0.010234 -0.014634 0.017307 Ang= 2.85 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) = 0.128587910309E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-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 0.012075656 -0.008030297 -0.012976096 2 8 0.014881138 0.010735310 0.002250979 3 8 -0.000472495 -0.001212159 -0.002056159 4 6 -0.002524073 -0.000722148 0.000654008 5 1 0.000409207 0.000136431 -0.000430482 6 6 -0.000413232 0.001858332 -0.004745412 7 1 -0.001859914 -0.000395492 0.000402498 8 6 -0.004952978 -0.000980570 -0.000607239 9 6 0.002035870 0.002444750 -0.004661098 10 1 -0.000020667 -0.000025150 0.000080436 11 1 -0.000020564 -0.000105847 0.000053019 12 6 0.002726770 0.002096220 0.001764926 13 6 -0.001730954 0.002017884 0.002673945 14 1 -0.000328404 0.000505839 0.000938569 15 1 -0.000167367 -0.000117627 0.000131266 16 6 -0.011212639 0.003507286 0.013116018 17 1 0.001947448 0.000154390 -0.000447288 18 6 -0.008799055 -0.009666249 0.003379060 19 1 -0.001573746 -0.002200903 0.000479051 ------------------------------------------------------------------- Cartesian Forces: Max 0.014881138 RMS 0.004877584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017975149 RMS 0.002723745 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 5 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00166 0.00291 0.00842 0.00937 0.01027 Eigenvalues --- 0.01603 0.01676 0.01806 0.01858 0.01935 Eigenvalues --- 0.02024 0.02316 0.02600 0.02772 0.03152 Eigenvalues --- 0.04395 0.04434 0.04879 0.06054 0.07387 Eigenvalues --- 0.08547 0.08589 0.09410 0.10361 0.10701 Eigenvalues --- 0.10727 0.10877 0.11279 0.13087 0.15138 Eigenvalues --- 0.17326 0.25792 0.25952 0.26726 0.26842 Eigenvalues --- 0.26911 0.27689 0.27920 0.28014 0.32747 Eigenvalues --- 0.35521 0.37798 0.38763 0.46628 0.52366 Eigenvalues --- 0.58867 0.65451 0.75002 0.761941000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D10 D11 D36 D9 D8 1 0.31958 0.28035 -0.26215 0.24795 0.23304 D7 D6 D2 D32 D1 1 0.22025 0.21889 -0.21106 0.20497 -0.19872 RFO step: Lambda0=8.111847736D-03 Lambda=-5.31375832D-03. 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)= 0.09690167 RMS(Int)= 0.05296905 Iteration 2 RMS(Cart)= 0.06345656 RMS(Int)= 0.00714978 Iteration 3 RMS(Cart)= 0.00500178 RMS(Int)= 0.00511097 Iteration 4 RMS(Cart)= 0.00001236 RMS(Int)= 0.00511096 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00511096 Iteration 1 RMS(Cart)= 0.00034156 RMS(Int)= 0.00011863 Iteration 2 RMS(Cart)= 0.00005902 RMS(Int)= 0.00012803 Iteration 3 RMS(Cart)= 0.00001249 RMS(Int)= 0.00013225 Iteration 4 RMS(Cart)= 0.00000268 RMS(Int)= 0.00013324 Iteration 5 RMS(Cart)= 0.00000057 RMS(Int)= 0.00013346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70921 -0.00777 0.00000 0.00738 0.00983 2.71904 R2 2.67719 -0.00151 0.00000 0.01367 0.01367 2.69085 R3 4.53534 0.01798 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01257 0.00000 0.00000 0.00000 4.63088 R5 2.05569 -0.00032 0.00000 0.00004 0.00004 2.05574 R6 2.76053 0.00277 0.00000 0.00482 0.00214 2.76268 R7 2.56613 0.00290 0.00000 0.00980 0.00822 2.57435 R8 2.05349 -0.00013 0.00000 -0.00008 -0.00008 2.05341 R9 2.56321 -0.00405 0.00000 -0.00695 -0.00780 2.55540 R10 2.52369 -0.00041 0.00000 -0.00098 -0.00098 2.52271 R11 2.79393 0.00636 0.00000 0.00845 0.00894 2.80288 R12 2.79379 0.00462 0.00000 0.01147 0.01045 2.80423 R13 2.04206 0.00002 0.00000 0.00032 0.00032 2.04237 R14 2.04093 0.00003 0.00000 0.00048 0.00048 2.04141 R15 2.52500 0.00096 0.00000 -0.00013 -0.00013 2.52488 R16 2.80680 0.00116 0.00000 -0.00097 -0.00080 2.80600 R17 2.04660 0.00046 0.00000 -0.00195 -0.00195 2.04465 R18 2.04443 -0.00011 0.00000 0.00086 0.00086 2.04529 R19 2.06157 0.00032 0.00000 -0.00126 -0.00126 2.06032 R20 2.04962 0.00025 0.00000 -0.00206 -0.00206 2.04755 A1 2.41165 -0.00104 0.00000 -0.15763 -0.14902 2.26264 A2 1.69252 -0.00082 0.00000 -0.02592 -0.04537 1.64715 A3 1.87418 0.00095 0.00000 0.10253 0.10114 1.97532 A4 1.99479 0.00286 0.00000 -0.03612 -0.06340 1.93138 A5 2.06669 -0.00091 0.00000 -0.00890 -0.00715 2.05954 A6 2.13964 -0.00071 0.00000 -0.00698 -0.00468 2.13496 A7 2.07226 0.00158 0.00000 0.01308 0.00806 2.08032 A8 2.05690 -0.00013 0.00000 0.00286 0.00134 2.05824 A9 2.07225 0.00066 0.00000 -0.01515 -0.01485 2.05740 A10 2.14008 -0.00051 0.00000 0.00656 0.00631 2.14639 A11 2.17054 -0.00008 0.00000 -0.00426 -0.00041 2.17013 A12 2.15489 -0.00041 0.00000 -0.02083 -0.01891 2.13598 A13 1.94474 0.00055 0.00000 0.01312 0.00482 1.94956 A14 2.14813 0.00002 0.00000 0.00169 0.00167 2.14979 A15 2.15457 -0.00007 0.00000 -0.00063 -0.00065 2.15392 A16 1.98034 0.00005 0.00000 -0.00124 -0.00126 1.97908 A17 2.14683 0.00150 0.00000 0.00327 0.00171 2.14854 A18 1.94886 -0.00034 0.00000 -0.00445 -0.00151 1.94736 A19 2.18554 -0.00116 0.00000 0.00190 0.00033 2.18587 A20 2.16316 0.00006 0.00000 0.00509 0.00505 2.16820 A21 2.14781 -0.00018 0.00000 -0.00174 -0.00178 2.14603 A22 1.97203 0.00013 0.00000 -0.00305 -0.00309 1.96894 A23 1.59337 -0.00083 0.00000 0.01344 0.00955 1.60292 A24 1.47241 0.00017 0.00000 0.04086 0.03584 1.50825 A25 1.83741 0.00061 0.00000 -0.00546 0.00130 1.83871 A26 2.11421 -0.00117 0.00000 -0.00626 -0.00632 2.10788 A27 2.12633 0.00094 0.00000 -0.02126 -0.02172 2.10461 A28 2.02147 0.00019 0.00000 0.01708 0.01689 2.03836 A29 1.27991 0.00187 0.00000 -0.11739 -0.11926 1.16066 A30 1.82361 -0.00181 0.00000 0.13438 0.12305 1.94666 A31 1.67825 0.00016 0.00000 -0.00667 0.00220 1.68045 A32 2.05000 0.00002 0.00000 -0.01352 -0.00914 2.04086 A33 2.17724 -0.00043 0.00000 0.00816 0.00562 2.18286 A34 2.05405 0.00037 0.00000 0.00504 0.00339 2.05744 D1 -1.97361 -0.00180 0.00000 0.32878 0.32413 -1.64949 D2 0.22585 -0.00231 0.00000 0.32152 0.30924 0.53510 D3 0.85557 -0.00066 0.00000 -0.27906 -0.27426 0.58131 D4 -1.25913 0.00044 0.00000 -0.27004 -0.26658 -1.52571 D5 3.01235 0.00018 0.00000 -0.29808 -0.29368 2.71867 D6 -2.88663 -0.00192 0.00000 -0.42534 -0.42796 2.96860 D7 1.28186 -0.00082 0.00000 -0.41632 -0.42028 0.86158 D8 -0.72985 -0.00108 0.00000 -0.44436 -0.44738 -1.17723 D9 -1.33125 0.00172 0.00000 -0.34675 -0.34278 -1.67403 D10 0.67272 0.00239 0.00000 -0.40642 -0.40834 0.26439 D11 2.77937 0.00235 0.00000 -0.36598 -0.36273 2.41664 D12 -0.35899 0.00073 0.00000 -0.00487 -0.00516 -0.36416 D13 2.95660 0.00062 0.00000 0.02979 0.03368 2.99028 D14 2.68238 0.00033 0.00000 -0.03573 -0.04029 2.64209 D15 -0.28521 0.00023 0.00000 -0.00107 -0.00145 -0.28666 D16 1.84062 0.00037 0.00000 -0.00174 0.00391 1.84453 D17 -2.97309 0.00012 0.00000 0.05439 0.05155 -2.92154 D18 -0.06033 -0.00003 0.00000 0.00093 0.00130 -0.05903 D19 -1.19634 0.00079 0.00000 0.03053 0.04072 -1.15561 D20 0.27314 0.00054 0.00000 0.08665 0.08837 0.36151 D21 -3.09729 0.00038 0.00000 0.03320 0.03812 -3.05917 D22 1.42539 -0.00159 0.00000 0.04099 0.02911 1.45451 D23 -0.28453 -0.00041 0.00000 -0.05999 -0.06185 -0.34638 D24 2.92472 0.00010 0.00000 -0.05445 -0.05952 2.86520 D25 -1.53345 -0.00175 0.00000 0.07793 0.07073 -1.46272 D26 3.03981 -0.00057 0.00000 -0.02305 -0.02023 3.01957 D27 -0.03413 -0.00006 0.00000 -0.01752 -0.01790 -0.05203 D28 0.08222 -0.00032 0.00000 0.05101 0.05049 0.13271 D29 -3.07948 -0.00016 0.00000 0.03901 0.03850 -3.04098 D30 3.03617 0.00017 0.00000 -0.03325 -0.03274 3.00343 D31 -0.12553 0.00033 0.00000 -0.04525 -0.04473 -0.17026 D32 -1.03996 0.00247 0.00000 -0.03406 -0.03286 -1.07282 D33 2.16553 0.00250 0.00000 -0.04594 -0.04221 2.12332 D34 2.26960 0.00211 0.00000 0.04439 0.04484 2.31443 D35 -0.80810 0.00215 0.00000 0.03251 0.03549 -0.77261 D36 2.77694 -0.00261 0.00000 0.19572 0.20482 2.98175 D37 -2.13638 -0.00135 0.00000 0.12420 0.12162 -2.01477 D38 0.94243 -0.00185 0.00000 0.11925 0.11959 1.06203 D39 -0.53084 -0.00223 0.00000 0.11994 0.13091 -0.39993 D40 0.83902 -0.00096 0.00000 0.04841 0.04771 0.88673 D41 -2.36535 -0.00146 0.00000 0.04347 0.04569 -2.31966 D42 -3.06555 -0.00087 0.00000 -0.05023 -0.04888 -3.11443 D43 0.05383 0.00013 0.00000 -0.03258 -0.03122 0.02261 D44 0.00334 -0.00085 0.00000 -0.03694 -0.03829 -0.03496 D45 3.12272 0.00014 0.00000 -0.01928 -0.02064 3.10208 D46 1.82398 -0.00256 0.00000 -0.05881 -0.06665 1.75733 D47 0.28632 -0.00183 0.00000 -0.10016 -0.09995 0.18638 D48 -2.63949 -0.00180 0.00000 -0.04515 -0.04683 -2.68632 D49 -1.25201 -0.00264 0.00000 -0.07106 -0.07629 -1.32831 D50 -2.78967 -0.00191 0.00000 -0.11241 -0.10959 -2.89926 D51 0.56770 -0.00188 0.00000 -0.05740 -0.05647 0.51122 Item Value Threshold Converged? Maximum Force 0.007162 0.000450 NO RMS Force 0.001670 0.000300 NO Maximum Displacement 0.954454 0.001800 NO RMS Displacement 0.141229 0.001200 NO Predicted change in Energy= 4.841482D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.847640 -0.197361 0.126938 2 8 0 1.280886 -1.222516 -0.708615 3 8 0 2.401210 1.064418 -0.232330 4 6 0 -0.366113 -1.340914 1.398715 5 1 0 -0.184888 -2.055231 2.198917 6 6 0 -0.755440 -1.861321 0.089179 7 1 0 -0.519558 -2.897565 -0.137322 8 6 0 -1.593362 0.359629 -0.373172 9 6 0 -2.847176 0.793689 -0.520347 10 1 0 -3.213898 1.705601 -0.070887 11 1 0 -3.585976 0.284926 -1.122271 12 6 0 -0.598497 0.970408 0.541775 13 6 0 -0.179259 2.233698 0.425502 14 1 0 0.562763 2.690201 1.067136 15 1 0 -0.550913 2.909940 -0.333440 16 6 0 -0.090132 -0.013441 1.530938 17 1 0 0.275929 0.385500 2.477267 18 6 0 -1.152915 -0.974425 -0.851055 19 1 0 -1.231666 -1.184340 -1.911123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.438854 0.000000 3 O 1.423938 2.590761 0.000000 4 C 2.797469 2.677212 4.012980 0.000000 5 H 3.446150 3.360900 4.725577 1.087849 0.000000 6 C 3.089695 2.278414 4.315989 1.461945 2.194112 7 H 3.600633 2.524631 4.923132 2.192286 2.505902 8 C 3.521483 3.298030 4.058716 2.745464 3.798815 9 C 4.841741 4.597980 5.263251 3.794075 4.753791 10 H 5.411059 5.402188 5.653903 4.421635 5.335801 11 H 5.596187 5.111735 6.102951 4.400710 5.298494 12 C 2.742145 3.147137 3.099406 2.475996 3.474433 13 C 3.179231 3.919650 2.908398 3.709435 4.641115 14 H 3.297407 4.356414 2.776989 4.150017 4.935488 15 H 3.952255 4.535795 3.482988 4.593939 5.585672 16 C 2.400000 2.890873 3.236924 1.362290 2.150368 17 H 2.886876 3.707492 3.509938 2.134479 2.499400 18 C 3.250174 2.450556 4.143852 2.411397 3.377507 19 H 3.822296 2.785750 4.590540 3.424723 4.329738 6 7 8 9 10 6 C 0.000000 7 H 1.086620 0.000000 8 C 2.418368 3.437731 0.000000 9 C 3.434525 4.380624 1.334960 0.000000 10 H 4.335040 5.334137 2.128180 1.080778 0.000000 11 H 3.753122 4.527835 2.130080 1.080268 1.806147 12 C 2.871962 3.927928 1.483218 2.493169 2.784993 13 C 4.149010 5.173242 2.479860 3.175853 3.119988 14 H 4.838431 5.817668 3.486392 4.212428 4.065428 15 H 4.794306 5.810900 2.755424 3.128303 2.934426 16 C 2.436384 3.359415 2.454489 3.529946 3.908818 17 H 3.437280 4.271697 3.408801 4.348114 4.518257 18 C 1.352262 2.146864 1.483936 2.471055 3.469704 19 H 2.164787 2.566829 2.209063 2.908045 3.958215 11 12 13 14 15 11 H 0.000000 12 C 3.487688 0.000000 13 C 4.218891 1.336107 0.000000 14 H 5.271707 2.140611 1.081982 0.000000 15 H 4.089568 2.128391 1.082323 1.802823 0.000000 16 C 4.398803 1.484869 2.505906 2.819763 3.497768 17 H 5.280256 2.202923 2.798709 2.717056 3.867368 18 C 2.753055 2.455551 3.587431 4.478001 3.964672 19 H 2.885100 3.325741 4.272045 5.205965 4.440230 16 17 18 19 16 C 0.000000 17 H 1.090273 0.000000 18 C 2.779728 3.868943 0.000000 19 H 3.810760 4.898491 1.083518 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 1.794721 -0.071754 -0.101057 2 8 0 1.240567 -1.172615 -0.843567 3 8 0 2.243283 1.199352 -0.560057 4 6 0 -0.255423 -1.274218 1.374349 5 1 0 0.021969 -1.932026 2.195177 6 6 0 -0.695416 -1.887136 0.122143 7 1 0 -0.409984 -2.918282 -0.067623 8 6 0 -1.699710 0.251702 -0.392902 9 6 0 -2.985262 0.601820 -0.475911 10 1 0 -3.378698 1.513355 -0.048835 11 1 0 -3.728091 0.018122 -0.999820 12 6 0 -0.687963 0.969293 0.420344 13 6 0 -0.357503 2.247102 0.212543 14 1 0 0.394402 2.781055 0.778420 15 1 0 -0.819468 2.857875 -0.552289 16 6 0 -0.055540 0.072531 1.420692 17 1 0 0.345348 0.543287 2.318673 18 6 0 -1.208126 -1.077764 -0.832141 19 1 0 -1.342163 -1.349196 -1.872511 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5504483 1.0024123 0.7891600 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 346.8656036071 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999071 0.010758 0.013969 -0.039315 Ang= 4.94 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) = 0.190186608533E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-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 0.012929082 -0.005374192 -0.012622290 2 8 0.017526667 0.007338658 -0.002813682 3 8 0.000709102 -0.000989937 0.001925788 4 6 -0.001090858 0.000442477 0.003481024 5 1 0.000695699 0.000115552 -0.000167837 6 6 0.000876972 0.001284670 -0.000637353 7 1 -0.001970133 -0.000947376 0.000454497 8 6 -0.002184649 -0.005406764 0.003472817 9 6 0.002106513 0.004654592 -0.005896550 10 1 0.000145275 -0.000055513 -0.000002020 11 1 0.000051365 -0.000050323 0.000040530 12 6 0.004668202 0.000161630 -0.001482878 13 6 -0.003030055 0.002285580 0.003897422 14 1 0.000207475 -0.000652429 -0.000216074 15 1 -0.000215977 -0.000176830 0.000164333 16 6 -0.016186113 0.000906800 0.013243210 17 1 0.001928321 0.001694466 -0.001257956 18 6 -0.014455128 -0.002816709 -0.001612615 19 1 -0.002711760 -0.002414353 0.000029635 ------------------------------------------------------------------- Cartesian Forces: Max 0.017526667 RMS 0.005284189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018696737 RMS 0.002833313 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 6 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00208 0.00332 0.00818 0.00933 0.01010 Eigenvalues --- 0.01597 0.01674 0.01801 0.01874 0.01938 Eigenvalues --- 0.02043 0.02316 0.02593 0.02754 0.03256 Eigenvalues --- 0.04400 0.04433 0.04863 0.06056 0.07144 Eigenvalues --- 0.08546 0.08586 0.09369 0.10325 0.10677 Eigenvalues --- 0.10712 0.10867 0.11138 0.12959 0.14984 Eigenvalues --- 0.17227 0.25775 0.25981 0.26726 0.26842 Eigenvalues --- 0.26912 0.27665 0.27919 0.28012 0.32663 Eigenvalues --- 0.35395 0.37763 0.38615 0.46331 0.52347 Eigenvalues --- 0.58702 0.65379 0.75015 0.761951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D32 D33 D34 D51 D36 1 0.34352 0.27572 0.26789 -0.24165 -0.23556 D50 D38 D37 D35 D49 1 -0.22760 -0.22399 -0.21416 0.20009 -0.18337 RFO step: Lambda0=7.474386753D-03 Lambda=-8.91321435D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16603887 RMS(Int)= 0.05199870 Iteration 2 RMS(Cart)= 0.06570279 RMS(Int)= 0.00786674 Iteration 3 RMS(Cart)= 0.00463928 RMS(Int)= 0.00658509 Iteration 4 RMS(Cart)= 0.00001506 RMS(Int)= 0.00658508 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00658508 Iteration 1 RMS(Cart)= 0.00016572 RMS(Int)= 0.00006284 Iteration 2 RMS(Cart)= 0.00003179 RMS(Int)= 0.00006775 Iteration 3 RMS(Cart)= 0.00000691 RMS(Int)= 0.00006995 Iteration 4 RMS(Cart)= 0.00000149 RMS(Int)= 0.00007047 Iteration 5 RMS(Cart)= 0.00000032 RMS(Int)= 0.00007059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71904 -0.00384 0.00000 -0.01202 -0.00855 2.71049 R2 2.69085 -0.00109 0.00000 -0.00814 -0.00814 2.68272 R3 4.53534 0.01870 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01590 0.00000 0.00000 0.00000 4.63088 R5 2.05574 -0.00008 0.00000 -0.00099 -0.00099 2.05474 R6 2.76268 0.00308 0.00000 0.00015 0.00117 2.76385 R7 2.57435 0.00050 0.00000 -0.00231 -0.00308 2.57127 R8 2.05341 0.00038 0.00000 -0.00024 -0.00024 2.05317 R9 2.55540 0.00097 0.00000 -0.00216 -0.00016 2.55525 R10 2.52271 -0.00004 0.00000 -0.00480 -0.00480 2.51791 R11 2.80288 0.00396 0.00000 0.01036 0.00573 2.80861 R12 2.80423 0.00176 0.00000 0.00604 0.00482 2.80905 R13 2.04237 -0.00010 0.00000 0.00028 0.00028 2.04265 R14 2.04141 -0.00003 0.00000 -0.00022 -0.00022 2.04119 R15 2.52488 0.00009 0.00000 -0.00551 -0.00551 2.51937 R16 2.80600 -0.00028 0.00000 0.01590 0.01362 2.81961 R17 2.04465 -0.00026 0.00000 0.00458 0.00458 2.04922 R18 2.04529 -0.00015 0.00000 -0.00003 -0.00003 2.04526 R19 2.06032 0.00018 0.00000 -0.00110 -0.00110 2.05922 R20 2.04755 0.00064 0.00000 -0.00160 -0.00160 2.04596 A1 2.26264 0.00120 0.00000 0.07634 0.08969 2.35233 A2 1.64715 -0.00048 0.00000 0.04083 0.01052 1.65767 A3 1.97532 -0.00096 0.00000 -0.11297 -0.10499 1.87033 A4 1.93138 0.00176 0.00000 0.13813 0.10464 2.03603 A5 2.05954 -0.00022 0.00000 0.00165 0.00523 2.06477 A6 2.13496 -0.00042 0.00000 0.00229 0.00642 2.14138 A7 2.08032 0.00062 0.00000 -0.00066 -0.00922 2.07111 A8 2.05824 -0.00041 0.00000 -0.00051 -0.00198 2.05626 A9 2.05740 0.00101 0.00000 0.00475 0.00520 2.06260 A10 2.14639 -0.00052 0.00000 -0.00228 -0.00231 2.14407 A11 2.17013 -0.00199 0.00000 0.01052 0.01792 2.18805 A12 2.13598 0.00089 0.00000 0.02103 0.02669 2.16267 A13 1.94956 0.00140 0.00000 -0.04348 -0.05739 1.89217 A14 2.14979 -0.00012 0.00000 -0.00261 -0.00265 2.14715 A15 2.15392 0.00000 0.00000 0.00052 0.00049 2.15440 A16 1.97908 0.00012 0.00000 0.00172 0.00169 1.98077 A17 2.14854 0.00135 0.00000 0.00863 0.00752 2.15606 A18 1.94736 0.00011 0.00000 -0.03329 -0.03422 1.91314 A19 2.18587 -0.00142 0.00000 0.02121 0.02075 2.20662 A20 2.16820 -0.00050 0.00000 0.00170 0.00163 2.16983 A21 2.14603 0.00005 0.00000 -0.00176 -0.00183 2.14420 A22 1.96894 0.00045 0.00000 0.00014 0.00007 1.96902 A23 1.60292 0.00189 0.00000 -0.03680 -0.04380 1.55912 A24 1.50825 -0.00188 0.00000 0.03369 0.02666 1.53492 A25 1.83871 -0.00045 0.00000 0.00579 0.01658 1.85529 A26 2.10788 -0.00030 0.00000 -0.01272 -0.01410 2.09378 A27 2.10461 0.00042 0.00000 0.01831 0.02132 2.12594 A28 2.03836 -0.00005 0.00000 -0.00656 -0.00734 2.03103 A29 1.16066 0.00402 0.00000 0.08404 0.07748 1.23814 A30 1.94666 -0.00355 0.00000 -0.04110 -0.04737 1.89928 A31 1.68045 -0.00027 0.00000 -0.04853 -0.03893 1.64153 A32 2.04086 -0.00188 0.00000 -0.02866 -0.02736 2.01351 A33 2.18286 0.00085 0.00000 0.00324 0.00404 2.18690 A34 2.05744 0.00100 0.00000 0.02563 0.02371 2.08115 D1 -1.64949 -0.00118 0.00000 -0.27376 -0.27205 -1.92154 D2 0.53510 -0.00229 0.00000 -0.34393 -0.35797 0.17713 D3 0.58131 0.00005 0.00000 0.32889 0.32486 0.90617 D4 -1.52571 0.00045 0.00000 0.33965 0.33720 -1.18851 D5 2.71867 0.00106 0.00000 0.33677 0.33558 3.05425 D6 2.96860 0.00064 0.00000 0.38730 0.38233 -2.93226 D7 0.86158 0.00104 0.00000 0.39807 0.39467 1.25626 D8 -1.17723 0.00164 0.00000 0.39519 0.39306 -0.78417 D9 -1.67403 0.00291 0.00000 0.35912 0.36234 -1.31169 D10 0.26439 0.00295 0.00000 0.36140 0.36415 0.62854 D11 2.41664 0.00255 0.00000 0.34821 0.35494 2.77158 D12 -0.36416 0.00104 0.00000 -0.04446 -0.04489 -0.40904 D13 2.99028 0.00067 0.00000 -0.05385 -0.04913 2.94115 D14 2.64209 0.00091 0.00000 -0.01786 -0.02314 2.61895 D15 -0.28666 0.00053 0.00000 -0.02725 -0.02738 -0.31403 D16 1.84453 0.00077 0.00000 -0.05759 -0.04962 1.79491 D17 -2.92154 -0.00030 0.00000 -0.04026 -0.04410 -2.96564 D18 -0.05903 -0.00001 0.00000 -0.04540 -0.04581 -0.10483 D19 -1.15561 0.00088 0.00000 -0.08533 -0.07220 -1.22782 D20 0.36151 -0.00018 0.00000 -0.06800 -0.06669 0.29482 D21 -3.05917 0.00011 0.00000 -0.07313 -0.06839 -3.12756 D22 1.45451 -0.00164 0.00000 -0.00150 -0.01524 1.43926 D23 -0.34638 0.00020 0.00000 0.00185 -0.00076 -0.34714 D24 2.86520 0.00067 0.00000 -0.00273 -0.00876 2.85644 D25 -1.46272 -0.00207 0.00000 -0.01168 -0.01982 -1.48254 D26 3.01957 -0.00022 0.00000 -0.00833 -0.00533 3.01424 D27 -0.05203 0.00024 0.00000 -0.01292 -0.01333 -0.06536 D28 0.13271 -0.00082 0.00000 0.04908 0.04993 0.18265 D29 -3.04098 -0.00080 0.00000 0.03364 0.03450 -3.00648 D30 3.00343 0.00085 0.00000 -0.01490 -0.01576 2.98767 D31 -0.17026 0.00087 0.00000 -0.03034 -0.03120 -0.20146 D32 -1.07282 0.00286 0.00000 -0.30285 -0.30194 -1.37476 D33 2.12332 0.00212 0.00000 -0.23706 -0.23369 1.88963 D34 2.31443 0.00136 0.00000 -0.25277 -0.25456 2.05987 D35 -0.77261 0.00061 0.00000 -0.18698 -0.18632 -0.95893 D36 2.98175 -0.00489 0.00000 0.08432 0.09141 3.07317 D37 -2.01477 -0.00222 0.00000 0.15659 0.15350 -1.86127 D38 1.06203 -0.00265 0.00000 0.16010 0.16032 1.22235 D39 -0.39993 -0.00389 0.00000 0.03392 0.04371 -0.35622 D40 0.88673 -0.00122 0.00000 0.10619 0.10579 0.99253 D41 -2.31966 -0.00165 0.00000 0.10970 0.11262 -2.20704 D42 -3.11443 -0.00005 0.00000 0.02967 0.03221 -3.08222 D43 0.02261 -0.00028 0.00000 0.05363 0.05618 0.07878 D44 -0.03496 0.00086 0.00000 -0.04702 -0.04956 -0.08452 D45 3.10208 0.00063 0.00000 -0.02306 -0.02560 3.07648 D46 1.75733 0.00007 0.00000 0.14928 0.13689 1.89422 D47 0.18638 -0.00103 0.00000 0.17131 0.17124 0.35761 D48 -2.68632 -0.00139 0.00000 0.17236 0.16832 -2.51801 D49 -1.32831 -0.00080 0.00000 0.21729 0.20817 -1.12013 D50 -2.89926 -0.00190 0.00000 0.23932 0.24252 -2.65674 D51 0.51122 -0.00226 0.00000 0.24037 0.23960 0.75083 Item Value Threshold Converged? Maximum Force 0.004155 0.000450 NO RMS Force 0.001485 0.000300 NO Maximum Displacement 1.279444 0.001800 NO RMS Displacement 0.219462 0.001200 NO Predicted change in Energy= 1.456597D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.885022 -0.229356 0.273382 2 8 0 1.278554 -0.891248 -0.845278 3 8 0 2.624849 0.970084 0.444723 4 6 0 -0.398721 -1.311495 1.345111 5 1 0 -0.238854 -2.034969 2.140912 6 6 0 -0.743248 -1.809734 0.013887 7 1 0 -0.456153 -2.827233 -0.236593 8 6 0 -1.680111 0.366823 -0.366953 9 6 0 -2.969471 0.701100 -0.332951 10 1 0 -3.338145 1.574217 0.186807 11 1 0 -3.740362 0.153191 -0.854725 12 6 0 -0.609144 0.984969 0.457588 13 6 0 -0.052752 2.163944 0.178572 14 1 0 0.764822 2.602402 0.740051 15 1 0 -0.390147 2.794941 -0.633460 16 6 0 -0.161172 0.018958 1.502784 17 1 0 0.111904 0.443106 2.468680 18 6 0 -1.170981 -0.919855 -0.909989 19 1 0 -1.217253 -1.098948 -1.976744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.434331 0.000000 3 O 1.419634 2.634611 0.000000 4 C 2.745015 2.790639 3.893363 0.000000 5 H 3.355407 3.539485 4.484216 1.087323 0.000000 6 C 3.077781 2.381063 4.388290 1.462566 2.197584 7 H 3.534139 2.669783 4.937245 2.191471 2.515438 8 C 3.670917 3.250421 4.422152 2.718432 3.759682 9 C 4.979909 4.565497 5.654515 3.670856 4.589372 10 H 5.526468 5.334569 5.999066 4.278927 5.142990 11 H 5.750123 5.126447 6.547655 4.260416 5.101220 12 C 2.780177 2.963284 3.234053 2.470976 3.477171 13 C 3.080884 3.486380 2.943754 3.682280 4.638565 14 H 3.080825 3.870760 2.492264 4.127774 4.947220 15 H 3.891675 4.051842 3.685483 4.558249 5.572079 16 C 2.400000 2.900807 3.128266 1.360660 2.152175 17 H 2.900946 3.758177 3.269403 2.145174 2.524148 18 C 3.349076 2.450557 4.451454 2.415625 3.379399 19 H 3.929805 2.748164 4.990606 3.427811 4.334569 6 7 8 9 10 6 C 0.000000 7 H 1.086493 0.000000 8 C 2.400032 3.423019 0.000000 9 C 3.373523 4.333034 1.332421 0.000000 10 H 4.267847 5.278059 2.124506 1.080926 0.000000 11 H 3.686497 4.477839 2.127955 1.080151 1.807175 12 C 2.832882 3.877909 1.486251 2.505329 2.804992 13 C 4.036586 5.024634 2.485064 3.302850 3.337912 14 H 4.718955 5.650270 3.492989 4.325647 4.265862 15 H 4.663343 5.636550 2.762389 3.335773 3.294495 16 C 2.428938 3.348619 2.433948 3.423709 3.774094 17 H 3.439852 4.282092 3.355288 4.172598 4.288263 18 C 1.352180 2.145352 1.486486 2.488982 3.481372 19 H 2.166220 2.567950 2.225792 3.002082 4.040414 11 12 13 14 15 11 H 0.000000 12 C 3.495503 0.000000 13 C 4.325424 1.333193 0.000000 14 H 5.370160 2.140948 1.084403 0.000000 15 H 4.272205 2.124699 1.082307 1.804870 0.000000 16 C 4.287944 1.492076 2.523144 2.848404 3.510278 17 H 5.095982 2.204091 2.869319 2.842010 3.925106 18 C 2.784995 2.411282 3.456185 4.344681 3.806031 19 H 3.031973 3.261668 4.080186 5.000958 4.201296 16 17 18 19 16 C 0.000000 17 H 1.089692 0.000000 18 C 2.778949 3.862495 0.000000 19 H 3.804226 4.889416 1.082673 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 1.813670 -0.242461 -0.095720 2 8 0 1.070269 -0.986812 -1.070708 3 8 0 2.573755 0.956317 -0.119418 4 6 0 -0.323376 -1.198098 1.337772 5 1 0 -0.068672 -1.854685 2.166199 6 6 0 -0.832649 -1.800948 0.106386 7 1 0 -0.582907 -2.839869 -0.090436 8 6 0 -1.801042 0.349396 -0.339023 9 6 0 -3.074855 0.703902 -0.174493 10 1 0 -3.372639 1.622667 0.310890 11 1 0 -3.906765 0.125432 -0.548690 12 6 0 -0.633476 1.018854 0.291501 13 6 0 -0.111460 2.162206 -0.153077 14 1 0 0.771276 2.634269 0.263893 15 1 0 -0.544695 2.727851 -0.967781 16 6 0 -0.062855 0.137318 1.351490 17 1 0 0.329822 0.636809 2.236782 18 6 0 -1.368407 -0.985410 -0.829697 19 1 0 -1.547616 -1.252440 -1.863505 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7125971 0.9404056 0.7704662 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 346.8746966004 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999308 0.000447 -0.004651 0.036907 Ang= 4.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.211281450549E-01 A.U. after 17 cycles NFock= 16 Conv=0.38D-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 0.012586997 -0.004711503 -0.011878890 2 8 0.015846249 0.006972699 0.000714584 3 8 -0.000623174 -0.000664124 -0.000386993 4 6 -0.002064024 0.000184498 0.003258739 5 1 0.000395607 0.000141291 0.000004717 6 6 0.003137855 -0.001527297 -0.002736454 7 1 -0.001753810 -0.000771678 0.000339137 8 6 0.001128877 -0.004719714 0.004949129 9 6 0.001606462 0.005574516 -0.007420340 10 1 0.000007603 -0.000168267 0.000101477 11 1 0.000047908 -0.000049431 -0.000051988 12 6 0.003614466 -0.000273098 -0.001333301 13 6 -0.003217213 0.003851244 0.005073927 14 1 0.000174083 -0.000629573 -0.000070710 15 1 -0.000166736 -0.000057911 0.000222375 16 6 -0.016588298 0.003363821 0.011438555 17 1 0.003391440 0.000860649 -0.001223043 18 6 -0.014494191 -0.005774809 -0.001176735 19 1 -0.003030101 -0.001601312 0.000175813 ------------------------------------------------------------------- Cartesian Forces: Max 0.016588298 RMS 0.005218582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016998277 RMS 0.002692253 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 --- 0.00300 0.00342 0.00826 0.00934 0.01023 Eigenvalues --- 0.01595 0.01672 0.01803 0.01867 0.01928 Eigenvalues --- 0.02032 0.02309 0.02587 0.02765 0.03324 Eigenvalues --- 0.04398 0.04428 0.04856 0.06058 0.07252 Eigenvalues --- 0.08541 0.08582 0.09093 0.10221 0.10389 Eigenvalues --- 0.10705 0.10812 0.10874 0.12840 0.14805 Eigenvalues --- 0.16972 0.25722 0.25934 0.26666 0.26842 Eigenvalues --- 0.26906 0.27675 0.27919 0.28011 0.32576 Eigenvalues --- 0.35252 0.36832 0.38530 0.46521 0.52363 Eigenvalues --- 0.58498 0.65438 0.74948 0.761931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D10 D11 D9 D36 D8 1 0.35089 0.29975 0.25885 -0.24621 0.23574 D2 D6 D7 D1 D39 1 -0.23071 0.22737 0.21984 -0.20590 -0.20173 RFO step: Lambda0=1.031935231D-02 Lambda=-8.08387007D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09080351 RMS(Int)= 0.06802542 Iteration 2 RMS(Cart)= 0.07432085 RMS(Int)= 0.01166518 Iteration 3 RMS(Cart)= 0.00945052 RMS(Int)= 0.00790823 Iteration 4 RMS(Cart)= 0.00011963 RMS(Int)= 0.00790730 Iteration 5 RMS(Cart)= 0.00000163 RMS(Int)= 0.00790730 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00790730 Iteration 1 RMS(Cart)= 0.00033311 RMS(Int)= 0.00010688 Iteration 2 RMS(Cart)= 0.00005277 RMS(Int)= 0.00011521 Iteration 3 RMS(Cart)= 0.00001110 RMS(Int)= 0.00011894 Iteration 4 RMS(Cart)= 0.00000238 RMS(Int)= 0.00011982 Iteration 5 RMS(Cart)= 0.00000051 RMS(Int)= 0.00012001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71049 -0.00416 0.00000 0.00211 0.00416 2.71466 R2 2.68272 -0.00093 0.00000 0.00586 0.00586 2.68858 R3 4.53534 0.01700 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01407 0.00000 0.00000 0.00000 4.63088 R5 2.05474 -0.00003 0.00000 -0.00075 -0.00075 2.05399 R6 2.76385 0.00418 0.00000 0.00760 0.00730 2.77115 R7 2.57127 0.00215 0.00000 0.00643 0.00571 2.57698 R8 2.05317 0.00018 0.00000 0.00190 0.00190 2.05508 R9 2.55525 0.00141 0.00000 -0.00294 -0.00236 2.55289 R10 2.51791 -0.00045 0.00000 0.00130 0.00130 2.51921 R11 2.80861 0.00301 0.00000 0.00832 0.00709 2.81570 R12 2.80905 0.00307 0.00000 0.00516 0.00364 2.81269 R13 2.04265 -0.00009 0.00000 -0.00061 -0.00061 2.04205 R14 2.04119 0.00002 0.00000 0.00008 0.00008 2.04127 R15 2.51937 0.00036 0.00000 0.00104 0.00104 2.52041 R16 2.81961 -0.00074 0.00000 -0.00245 -0.00463 2.81499 R17 2.04922 -0.00016 0.00000 -0.00430 -0.00430 2.04493 R18 2.04526 -0.00015 0.00000 0.00023 0.00023 2.04550 R19 2.05922 0.00010 0.00000 -0.00026 -0.00026 2.05896 R20 2.04596 0.00022 0.00000 -0.00265 -0.00265 2.04330 A1 2.35233 0.00010 0.00000 -0.09469 -0.08166 2.27067 A2 1.65767 0.00014 0.00000 0.00325 -0.03271 1.62497 A3 1.87033 -0.00051 0.00000 0.09387 0.10182 1.97214 A4 2.03603 0.00067 0.00000 -0.06561 -0.10471 1.93132 A5 2.06477 -0.00045 0.00000 -0.00739 -0.00424 2.06054 A6 2.14138 -0.00064 0.00000 -0.00581 -0.00168 2.13969 A7 2.07111 0.00107 0.00000 0.00970 0.00098 2.07209 A8 2.05626 0.00046 0.00000 -0.00051 -0.00273 2.05354 A9 2.06260 -0.00047 0.00000 -0.01275 -0.01277 2.04983 A10 2.14407 0.00009 0.00000 0.00534 0.00525 2.14932 A11 2.18805 -0.00187 0.00000 -0.01013 -0.00228 2.18576 A12 2.16267 -0.00017 0.00000 -0.00378 0.00066 2.16333 A13 1.89217 0.00239 0.00000 0.01377 0.00223 1.89440 A14 2.14715 0.00006 0.00000 0.00135 0.00135 2.14850 A15 2.15440 -0.00011 0.00000 -0.00124 -0.00124 2.15317 A16 1.98077 0.00006 0.00000 -0.00009 -0.00009 1.98069 A17 2.15606 0.00222 0.00000 0.01729 0.01347 2.16953 A18 1.91314 0.00007 0.00000 -0.01478 -0.00973 1.90341 A19 2.20662 -0.00223 0.00000 0.00569 0.00199 2.20861 A20 2.16983 -0.00056 0.00000 -0.00155 -0.00163 2.16820 A21 2.14420 0.00017 0.00000 -0.00018 -0.00027 2.14393 A22 1.96902 0.00038 0.00000 0.00211 0.00203 1.97104 A23 1.55912 0.00123 0.00000 0.09604 0.08684 1.64595 A24 1.53492 -0.00229 0.00000 -0.05160 -0.05679 1.47813 A25 1.85529 0.00011 0.00000 -0.02414 -0.01219 1.84310 A26 2.09378 0.00030 0.00000 -0.00512 -0.00398 2.08980 A27 2.12594 0.00035 0.00000 -0.02405 -0.02261 2.10333 A28 2.03103 -0.00042 0.00000 0.02241 0.02055 2.05158 A29 1.23814 0.00303 0.00000 -0.06257 -0.06775 1.17039 A30 1.89928 -0.00359 0.00000 0.10526 0.09206 1.99135 A31 1.64153 0.00014 0.00000 -0.01313 0.00045 1.64198 A32 2.01351 -0.00058 0.00000 -0.03495 -0.03027 1.98324 A33 2.18690 0.00057 0.00000 0.02241 0.02169 2.20859 A34 2.08115 0.00003 0.00000 0.01112 0.00721 2.08837 D1 -1.92154 -0.00046 0.00000 0.32994 0.33188 -1.58965 D2 0.17713 -0.00102 0.00000 0.41632 0.39494 0.57207 D3 0.90617 -0.00050 0.00000 -0.36344 -0.36352 0.54264 D4 -1.18851 -0.00082 0.00000 -0.35545 -0.35468 -1.54318 D5 3.05425 0.00031 0.00000 -0.36033 -0.35886 2.69539 D6 -2.93226 -0.00056 0.00000 -0.42418 -0.42824 2.92268 D7 1.25626 -0.00088 0.00000 -0.41619 -0.41940 0.83686 D8 -0.78417 0.00025 0.00000 -0.42107 -0.42358 -1.20775 D9 -1.31169 0.00126 0.00000 -0.41723 -0.40855 -1.72023 D10 0.62854 0.00219 0.00000 -0.49468 -0.48634 0.14220 D11 2.77158 0.00120 0.00000 -0.45640 -0.44566 2.32592 D12 -0.40904 0.00125 0.00000 -0.00293 -0.00319 -0.41223 D13 2.94115 0.00082 0.00000 0.03665 0.04250 2.98365 D14 2.61895 0.00106 0.00000 -0.03674 -0.04327 2.57568 D15 -0.31403 0.00063 0.00000 0.00283 0.00242 -0.31162 D16 1.79491 0.00145 0.00000 0.05661 0.06471 1.85962 D17 -2.96564 -0.00049 0.00000 0.05270 0.04897 -2.91667 D18 -0.10483 0.00045 0.00000 0.02766 0.02814 -0.07669 D19 -1.22782 0.00163 0.00000 0.09204 0.10688 -1.12094 D20 0.29482 -0.00031 0.00000 0.08813 0.09114 0.38595 D21 -3.12756 0.00063 0.00000 0.06309 0.07030 -3.05726 D22 1.43926 -0.00152 0.00000 0.02756 0.01011 1.44937 D23 -0.34714 0.00117 0.00000 -0.07495 -0.07763 -0.42477 D24 2.85644 0.00073 0.00000 -0.04809 -0.05560 2.80084 D25 -1.48254 -0.00202 0.00000 0.07016 0.05969 -1.42285 D26 3.01424 0.00067 0.00000 -0.03236 -0.02805 2.98619 D27 -0.06536 0.00024 0.00000 -0.00549 -0.00602 -0.07138 D28 0.18265 -0.00107 0.00000 0.00370 0.00321 0.18585 D29 -3.00648 -0.00093 0.00000 0.00459 0.00410 -3.00238 D30 2.98767 0.00077 0.00000 0.00561 0.00610 2.99377 D31 -0.20146 0.00090 0.00000 0.00650 0.00699 -0.19447 D32 -1.37476 0.00344 0.00000 0.07216 0.07381 -1.30095 D33 1.88963 0.00316 0.00000 0.00403 0.00923 1.89886 D34 2.05987 0.00213 0.00000 0.07266 0.07141 2.13128 D35 -0.95893 0.00186 0.00000 0.00453 0.00682 -0.95210 D36 3.07317 -0.00499 0.00000 0.11825 0.13020 -3.07982 D37 -1.86127 -0.00317 0.00000 0.08194 0.07843 -1.78284 D38 1.22235 -0.00274 0.00000 0.05738 0.05874 1.28109 D39 -0.35622 -0.00407 0.00000 0.11638 0.13195 -0.22428 D40 0.99253 -0.00225 0.00000 0.08008 0.08018 1.07271 D41 -2.20704 -0.00182 0.00000 0.05552 0.06049 -2.14655 D42 -3.08222 0.00009 0.00000 -0.01490 -0.01329 -3.09551 D43 0.07878 -0.00009 0.00000 -0.04120 -0.03959 0.03919 D44 -0.08452 0.00065 0.00000 0.06372 0.06211 -0.02242 D45 3.07648 0.00047 0.00000 0.03741 0.03581 3.11229 D46 1.89422 -0.00139 0.00000 -0.01255 -0.02557 1.86865 D47 0.35761 -0.00147 0.00000 -0.09399 -0.09352 0.26409 D48 -2.51801 -0.00247 0.00000 -0.06325 -0.06667 -2.58468 D49 -1.12013 -0.00207 0.00000 -0.08410 -0.09296 -1.21309 D50 -2.65674 -0.00215 0.00000 -0.16554 -0.16091 -2.81765 D51 0.75083 -0.00316 0.00000 -0.13480 -0.13406 0.61677 Item Value Threshold Converged? Maximum Force 0.004444 0.000450 NO RMS Force 0.001608 0.000300 NO Maximum Displacement 1.087635 0.001800 NO RMS Displacement 0.156336 0.001200 NO Predicted change in Energy= 5.774004D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.860373 -0.159407 0.213404 2 8 0 1.325561 -1.195508 -0.625703 3 8 0 2.402329 1.110224 -0.130828 4 6 0 -0.472160 -1.315258 1.368572 5 1 0 -0.370296 -2.038419 2.173597 6 6 0 -0.781315 -1.816869 0.025732 7 1 0 -0.515953 -2.846618 -0.201989 8 6 0 -1.620862 0.371127 -0.374536 9 6 0 -2.913084 0.698695 -0.368808 10 1 0 -3.300042 1.564754 0.148794 11 1 0 -3.667468 0.150118 -0.913585 12 6 0 -0.573745 0.988376 0.487245 13 6 0 -0.065810 2.206851 0.297003 14 1 0 0.723443 2.638072 0.898776 15 1 0 -0.404617 2.867616 -0.490560 16 6 0 -0.147756 0.000828 1.517911 17 1 0 0.163071 0.387316 2.488036 18 6 0 -1.089592 -0.906316 -0.923411 19 1 0 -1.053440 -1.054683 -1.993844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.436535 0.000000 3 O 1.422735 2.592438 0.000000 4 C 2.848002 2.687615 4.048932 0.000000 5 H 3.514104 3.379721 4.786625 1.086923 0.000000 6 C 3.124247 2.291153 4.327583 1.466427 2.198031 7 H 3.611175 2.509357 4.917117 2.194002 2.513525 8 C 3.570173 3.346466 4.097770 2.683624 3.723279 9 C 4.884794 4.649744 5.336629 3.610071 4.519003 10 H 5.441212 5.441975 5.727287 4.216544 5.066171 11 H 5.650039 5.179181 6.194913 4.191129 5.019136 12 C 2.705056 3.100866 3.042019 2.468559 3.470829 13 C 3.052269 3.789901 2.734472 3.703867 4.651519 14 H 3.096487 4.169283 2.492601 4.156800 4.969003 15 H 3.845597 4.418230 3.331183 4.577922 5.582839 16 C 2.400000 2.863035 3.232961 1.363680 2.153596 17 H 2.890276 3.681316 3.520699 2.134356 2.503506 18 C 3.248464 2.450556 4.109517 2.408660 3.374982 19 H 3.763478 2.747960 4.483301 3.422225 4.336125 6 7 8 9 10 6 C 0.000000 7 H 1.087500 0.000000 8 C 2.377474 3.406535 0.000000 9 C 3.320869 4.282910 1.333107 0.000000 10 H 4.218353 5.228231 2.125621 1.080604 0.000000 11 H 3.616799 4.406681 2.127913 1.080191 1.806888 12 C 2.850523 3.896866 1.490006 2.507838 2.807036 13 C 4.095834 5.097958 2.497806 3.290108 3.300683 14 H 4.782573 5.729713 3.500876 4.311877 4.231184 15 H 4.727881 5.722599 2.779419 3.318350 3.238782 16 C 2.435574 3.346876 2.426627 3.419615 3.775877 17 H 3.437039 4.260944 3.372980 4.209661 4.341838 18 C 1.350931 2.148089 1.488412 2.491741 3.484523 19 H 2.175699 2.590495 2.230932 3.028755 4.061966 11 12 13 14 15 11 H 0.000000 12 C 3.498017 0.000000 13 C 4.320603 1.333743 0.000000 14 H 5.362338 2.138587 1.082129 0.000000 15 H 4.267310 2.125148 1.082431 1.804291 0.000000 16 C 4.280517 1.489627 2.522670 2.845587 3.509759 17 H 5.128383 2.215250 2.857221 2.811701 3.917421 18 C 2.785964 2.417831 3.497048 4.378373 3.859937 19 H 3.074353 3.249615 4.106214 5.016074 4.250325 16 17 18 19 16 C 0.000000 17 H 1.089554 0.000000 18 C 2.769480 3.857540 0.000000 19 H 3.777140 4.862767 1.081270 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 1.801958 -0.169977 -0.028919 2 8 0 1.207394 -1.233023 -0.790534 3 8 0 2.328677 1.080449 -0.456911 4 6 0 -0.458421 -1.259245 1.318410 5 1 0 -0.309393 -1.951517 2.143003 6 6 0 -0.856926 -1.809782 0.018983 7 1 0 -0.613454 -2.849921 -0.184706 8 6 0 -1.706517 0.368461 -0.412101 9 6 0 -2.993538 0.707548 -0.336136 10 1 0 -3.340667 1.596458 0.170861 11 1 0 -3.785057 0.145020 -0.809287 12 6 0 -0.601955 1.009285 0.355626 13 6 0 -0.099561 2.214873 0.085384 14 1 0 0.729685 2.662037 0.617736 15 1 0 -0.484306 2.847595 -0.704105 16 6 0 -0.116600 0.058690 1.394755 17 1 0 0.258747 0.479723 2.326942 18 6 0 -1.220042 -0.934010 -0.943403 19 1 0 -1.254096 -1.124105 -2.007287 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6209717 0.9961839 0.7880339 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 347.8430442257 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999852 -0.005391 0.015708 -0.004571 Ang= -1.97 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) = 0.276518486301E-01 A.U. after 17 cycles NFock= 16 Conv=0.52D-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 0.012790594 -0.007315881 -0.009497755 2 8 0.017569066 0.006202192 -0.003418636 3 8 0.002734010 -0.000469945 0.001275215 4 6 0.000555593 0.000098648 0.002641204 5 1 0.000545456 0.000134856 -0.000005729 6 6 0.006357552 -0.002070004 -0.000302195 7 1 -0.001862810 -0.000659413 0.000510616 8 6 0.003730378 -0.000552092 0.002690749 9 6 0.002996924 0.005225464 -0.007472811 10 1 0.000118100 -0.000239472 0.000238383 11 1 0.000115090 0.000012032 -0.000053978 12 6 -0.001146754 -0.000121924 0.000474812 13 6 -0.004877421 0.002218834 0.003641736 14 1 0.000283614 0.000069502 0.000159726 15 1 -0.000068625 -0.000044381 0.000134032 16 6 -0.017532384 0.000915121 0.012372340 17 1 0.002411870 0.002254024 -0.001906215 18 6 -0.021293200 -0.003388420 -0.001643910 19 1 -0.003427055 -0.002269141 0.000162416 ------------------------------------------------------------------- Cartesian Forces: Max 0.021293200 RMS 0.005696691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019698794 RMS 0.003026230 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 --- 0.00289 0.00342 0.00820 0.00938 0.01007 Eigenvalues --- 0.01593 0.01671 0.01799 0.01872 0.01931 Eigenvalues --- 0.02041 0.02302 0.02589 0.02747 0.03234 Eigenvalues --- 0.04399 0.04430 0.04852 0.06051 0.07051 Eigenvalues --- 0.08541 0.08578 0.09100 0.10117 0.10367 Eigenvalues --- 0.10701 0.10736 0.10870 0.12723 0.14808 Eigenvalues --- 0.17094 0.25693 0.25943 0.26681 0.26842 Eigenvalues --- 0.26907 0.27653 0.27919 0.28011 0.32437 Eigenvalues --- 0.35078 0.37161 0.38365 0.46183 0.52341 Eigenvalues --- 0.58407 0.65331 0.74953 0.761651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D7 D6 D9 D10 1 0.27641 0.27419 0.26540 0.23951 0.23510 D32 D11 D2 D5 D4 1 -0.22383 0.22352 -0.22200 0.21735 0.21513 RFO step: Lambda0=3.561556500D-03 Lambda=-1.33085652D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.588 Iteration 1 RMS(Cart)= 0.13133620 RMS(Int)= 0.06422556 Iteration 2 RMS(Cart)= 0.06813596 RMS(Int)= 0.01044468 Iteration 3 RMS(Cart)= 0.00724561 RMS(Int)= 0.00748292 Iteration 4 RMS(Cart)= 0.00010665 RMS(Int)= 0.00748242 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.00748242 Iteration 1 RMS(Cart)= 0.00019975 RMS(Int)= 0.00003334 Iteration 2 RMS(Cart)= 0.00001563 RMS(Int)= 0.00003536 Iteration 3 RMS(Cart)= 0.00000318 RMS(Int)= 0.00003626 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00003647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71466 -0.00248 0.00000 -0.01755 -0.01313 2.70152 R2 2.68858 0.00031 0.00000 -0.00883 -0.00883 2.67975 R3 4.53534 0.01970 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01613 0.00000 0.00000 0.00000 4.63088 R5 2.05399 -0.00004 0.00000 -0.00059 -0.00059 2.05340 R6 2.77115 0.00295 0.00000 0.00653 0.00429 2.77543 R7 2.57698 0.00110 0.00000 0.00142 -0.00088 2.57610 R8 2.05508 0.00006 0.00000 -0.00200 -0.00200 2.05308 R9 2.55289 0.00374 0.00000 -0.00128 -0.00065 2.55224 R10 2.51921 -0.00193 0.00000 -0.00300 -0.00300 2.51621 R11 2.81570 0.00051 0.00000 0.00090 -0.00140 2.81431 R12 2.81269 0.00329 0.00000 0.00702 0.00584 2.81853 R13 2.04205 -0.00012 0.00000 0.00015 0.00015 2.04220 R14 2.04127 -0.00006 0.00000 0.00032 0.00032 2.04158 R15 2.52041 -0.00029 0.00000 -0.00268 -0.00268 2.51773 R16 2.81499 0.00138 0.00000 0.00769 0.00716 2.82214 R17 2.04493 0.00032 0.00000 0.00467 0.00467 2.04959 R18 2.04550 -0.00010 0.00000 -0.00053 -0.00053 2.04497 R19 2.05896 -0.00021 0.00000 -0.00051 -0.00051 2.05845 R20 2.04330 0.00004 0.00000 0.00010 0.00010 2.04340 A1 2.27067 0.00007 0.00000 0.07918 0.09371 2.36438 A2 1.62497 -0.00066 0.00000 0.09379 0.06122 1.68618 A3 1.97214 0.00062 0.00000 -0.11806 -0.11392 1.85822 A4 1.93132 0.00195 0.00000 0.11461 0.07369 2.00501 A5 2.06054 -0.00057 0.00000 0.00117 0.00469 2.06523 A6 2.13969 -0.00093 0.00000 0.00036 0.00453 2.14423 A7 2.07209 0.00160 0.00000 0.00434 -0.00484 2.06725 A8 2.05354 0.00051 0.00000 0.00411 0.00119 2.05473 A9 2.04983 -0.00071 0.00000 0.00351 0.00549 2.05532 A10 2.14932 0.00046 0.00000 -0.00119 -0.00196 2.14736 A11 2.18576 -0.00220 0.00000 0.00809 0.01604 2.20180 A12 2.16333 -0.00065 0.00000 0.01529 0.02111 2.18444 A13 1.89440 0.00296 0.00000 -0.02382 -0.03723 1.85717 A14 2.14850 -0.00011 0.00000 -0.00055 -0.00055 2.14795 A15 2.15317 -0.00004 0.00000 0.00009 0.00009 2.15325 A16 1.98069 0.00015 0.00000 0.00039 0.00039 1.98107 A17 2.16953 -0.00048 0.00000 0.01303 0.01042 2.17995 A18 1.90341 0.00069 0.00000 -0.02673 -0.02375 1.87965 A19 2.20861 -0.00021 0.00000 0.01070 0.00859 2.21719 A20 2.16820 -0.00003 0.00000 -0.00121 -0.00127 2.16693 A21 2.14393 -0.00002 0.00000 -0.00015 -0.00021 2.14372 A22 1.97104 0.00005 0.00000 0.00147 0.00142 1.97246 A23 1.64595 -0.00166 0.00000 -0.02791 -0.03481 1.61115 A24 1.47813 0.00166 0.00000 -0.00198 -0.01040 1.46773 A25 1.84310 -0.00031 0.00000 0.00433 0.01581 1.85890 A26 2.08980 0.00021 0.00000 -0.00971 -0.01023 2.07956 A27 2.10333 0.00067 0.00000 0.02482 0.02603 2.12935 A28 2.05158 -0.00078 0.00000 -0.00840 -0.00844 2.04314 A29 1.17039 0.00090 0.00000 0.12350 0.11794 1.28833 A30 1.99135 -0.00247 0.00000 -0.07078 -0.08312 1.90822 A31 1.64198 0.00029 0.00000 -0.05493 -0.04399 1.59799 A32 1.98324 0.00003 0.00000 -0.01081 -0.00665 1.97659 A33 2.20859 0.00005 0.00000 0.00091 -0.00100 2.20760 A34 2.08837 0.00002 0.00000 0.01042 0.00837 2.09674 D1 -1.58965 -0.00323 0.00000 -0.34140 -0.34356 -1.93321 D2 0.57207 -0.00299 0.00000 -0.36431 -0.38205 0.19001 D3 0.54264 0.00170 0.00000 0.33586 0.33801 0.88066 D4 -1.54318 0.00132 0.00000 0.34390 0.34562 -1.19756 D5 2.69539 0.00170 0.00000 0.35299 0.35669 3.05208 D6 2.92268 0.00166 0.00000 0.43254 0.42761 -2.93289 D7 0.83686 0.00128 0.00000 0.44058 0.43522 1.27208 D8 -1.20775 0.00166 0.00000 0.44967 0.44628 -0.76147 D9 -1.72023 0.00175 0.00000 0.41192 0.41015 -1.31008 D10 0.14220 0.00285 0.00000 0.46338 0.45882 0.60102 D11 2.32592 0.00205 0.00000 0.41431 0.41844 2.74436 D12 -0.41223 0.00115 0.00000 -0.03915 -0.03983 -0.45206 D13 2.98365 0.00001 0.00000 -0.06517 -0.05971 2.92394 D14 2.57568 0.00177 0.00000 0.00207 -0.00469 2.57099 D15 -0.31162 0.00063 0.00000 -0.02395 -0.02458 -0.33619 D16 1.85962 -0.00064 0.00000 -0.01927 -0.01052 1.84911 D17 -2.91667 0.00034 0.00000 -0.03777 -0.04215 -2.95881 D18 -0.07669 0.00062 0.00000 -0.01365 -0.01387 -0.09056 D19 -1.12094 -0.00134 0.00000 -0.06256 -0.04730 -1.16824 D20 0.38595 -0.00036 0.00000 -0.08106 -0.07893 0.30702 D21 -3.05726 -0.00008 0.00000 -0.05694 -0.05065 -3.10791 D22 1.44937 -0.00024 0.00000 0.01011 -0.00701 1.44236 D23 -0.42477 0.00228 0.00000 0.04679 0.04313 -0.38164 D24 2.80084 0.00089 0.00000 0.03912 0.03191 2.83275 D25 -1.42285 -0.00144 0.00000 -0.01834 -0.02861 -1.45146 D26 2.98619 0.00108 0.00000 0.01834 0.02154 3.00773 D27 -0.07138 -0.00031 0.00000 0.01067 0.01031 -0.06107 D28 0.18585 -0.00076 0.00000 0.00683 0.00729 0.19315 D29 -3.00238 -0.00056 0.00000 0.00462 0.00509 -2.99730 D30 2.99377 0.00024 0.00000 0.00084 0.00038 2.99415 D31 -0.19447 0.00044 0.00000 -0.00136 -0.00183 -0.19630 D32 -1.30095 0.00365 0.00000 -0.17243 -0.17173 -1.47268 D33 1.89886 0.00369 0.00000 -0.11963 -0.11576 1.78310 D34 2.13128 0.00321 0.00000 -0.17274 -0.17368 1.95760 D35 -0.95210 0.00326 0.00000 -0.11994 -0.11771 -1.06981 D36 -3.07982 -0.00427 0.00000 -0.08764 -0.07888 3.12449 D37 -1.78284 -0.00404 0.00000 0.02664 0.02335 -1.75949 D38 1.28109 -0.00276 0.00000 0.03332 0.03334 1.31444 D39 -0.22428 -0.00417 0.00000 -0.08869 -0.07784 -0.30212 D40 1.07271 -0.00394 0.00000 0.02560 0.02438 1.09709 D41 -2.14655 -0.00266 0.00000 0.03228 0.03438 -2.11217 D42 -3.09551 0.00007 0.00000 0.03084 0.03312 -3.06239 D43 0.03919 0.00011 0.00000 0.05181 0.05409 0.09328 D44 -0.02242 0.00004 0.00000 -0.03250 -0.03477 -0.05719 D45 3.11229 0.00008 0.00000 -0.01153 -0.01381 3.09848 D46 1.86865 -0.00274 0.00000 0.11226 0.10008 1.96873 D47 0.26409 -0.00175 0.00000 0.14488 0.14510 0.40919 D48 -2.58468 -0.00226 0.00000 0.11577 0.11227 -2.47241 D49 -1.21309 -0.00268 0.00000 0.16650 0.15755 -1.05554 D50 -2.81765 -0.00169 0.00000 0.19912 0.20257 -2.61508 D51 0.61677 -0.00220 0.00000 0.17001 0.16974 0.78650 Item Value Threshold Converged? Maximum Force 0.004146 0.000450 NO RMS Force 0.001702 0.000300 NO Maximum Displacement 1.198287 0.001800 NO RMS Displacement 0.181873 0.001200 NO Predicted change in Energy=-2.508151D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.855230 -0.151311 0.284091 2 8 0 1.312994 -0.823440 -0.855179 3 8 0 2.556388 1.061633 0.503278 4 6 0 -0.473385 -1.304871 1.346707 5 1 0 -0.375552 -2.028799 2.151120 6 6 0 -0.762585 -1.800221 -0.005349 7 1 0 -0.453608 -2.812766 -0.249564 8 6 0 -1.687873 0.358294 -0.357017 9 6 0 -2.982470 0.655213 -0.263208 10 1 0 -3.353010 1.511811 0.281602 11 1 0 -3.759067 0.090718 -0.758607 12 6 0 -0.584983 0.978906 0.428088 13 6 0 0.027367 2.119301 0.112465 14 1 0 0.875872 2.524688 0.652887 15 1 0 -0.287051 2.745178 -0.712438 16 6 0 -0.201946 0.021256 1.508121 17 1 0 0.050437 0.444794 2.479440 18 6 0 -1.134962 -0.898567 -0.939395 19 1 0 -1.123156 -1.040919 -2.011239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.429585 0.000000 3 O 1.418062 2.635324 0.000000 4 C 2.807544 2.875975 3.935891 0.000000 5 H 3.462246 3.652659 4.567541 1.086611 0.000000 6 C 3.107351 2.446291 4.411858 1.468695 2.202817 7 H 3.563546 2.728566 4.963650 2.195956 2.526654 8 C 3.636523 3.263413 4.387316 2.672785 3.702858 9 C 4.934912 4.581250 5.606391 3.567809 4.452968 10 H 5.467335 5.340156 5.930665 4.166580 4.989617 11 H 5.715429 5.154688 6.513064 4.144360 4.940348 12 C 2.693095 2.915054 3.143359 2.464133 3.472606 13 C 2.919969 3.353937 2.768996 3.674107 4.639525 14 H 2.873348 3.698013 2.233170 4.119151 4.954293 15 H 3.737925 3.913509 3.520998 4.547274 5.567644 16 C 2.400000 2.931509 3.114562 1.363212 2.155531 17 H 2.903821 3.784462 3.250461 2.149140 2.531388 18 C 3.316105 2.450556 4.421510 2.414338 3.377190 19 H 3.864030 2.705291 4.927734 3.430405 4.342817 6 7 8 9 10 6 C 0.000000 7 H 1.086441 0.000000 8 C 2.374662 3.404495 0.000000 9 C 3.320172 4.292110 1.331519 0.000000 10 H 4.214523 5.233607 2.123939 1.080684 0.000000 11 H 3.622424 4.428928 2.126668 1.080360 1.807325 12 C 2.818325 3.853991 1.489267 2.516071 2.822663 13 C 4.000070 4.968671 2.502720 3.368056 3.438692 14 H 4.671473 5.574079 3.505133 4.384172 4.364312 15 H 4.624582 5.579672 2.790312 3.440210 3.451003 16 C 2.433657 3.344320 2.408385 3.357205 3.695310 17 H 3.446052 4.279395 3.327867 4.094499 4.189567 18 C 1.350587 2.145756 1.491501 2.506940 3.495782 19 H 2.174890 2.586743 2.239007 3.064233 4.092163 11 12 13 14 15 11 H 0.000000 12 C 3.503132 0.000000 13 C 4.383036 1.332325 0.000000 14 H 5.422102 2.138708 1.084599 0.000000 15 H 4.370720 2.123507 1.082149 1.806963 0.000000 16 C 4.218530 1.493413 2.530263 2.856622 3.515378 17 H 5.012249 2.212935 2.899496 2.888529 3.948893 18 C 2.810213 2.386920 3.400727 4.277557 3.747978 19 H 3.130130 3.212419 3.977539 4.879266 4.089069 16 17 18 19 16 C 0.000000 17 H 1.089285 0.000000 18 C 2.776136 3.859822 0.000000 19 H 3.789821 4.873486 1.081320 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 1.780709 -0.291850 -0.068662 2 8 0 1.068077 -0.996498 -1.088142 3 8 0 2.579260 0.878920 -0.018533 4 6 0 -0.478796 -1.201242 1.327742 5 1 0 -0.335416 -1.875809 2.167459 6 6 0 -0.953848 -1.762300 0.056284 7 1 0 -0.741142 -2.808442 -0.145453 8 6 0 -1.772499 0.429709 -0.348597 9 6 0 -3.025686 0.825143 -0.133895 10 1 0 -3.274683 1.740340 0.384075 11 1 0 -3.889164 0.286983 -0.497168 12 6 0 -0.548460 1.019159 0.261478 13 6 0 0.095500 2.088943 -0.203246 14 1 0 1.025203 2.466516 0.208391 15 1 0 -0.271250 2.680267 -1.032027 16 6 0 -0.105564 0.109486 1.359941 17 1 0 0.284306 0.576672 2.263424 18 6 0 -1.372894 -0.899512 -0.894549 19 1 0 -1.494406 -1.112616 -1.947675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7399871 0.9468113 0.7850721 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 347.9021264661 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999562 -0.002827 -0.007407 0.028521 Ang= -3.39 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) = 0.258831630017E-01 A.U. after 17 cycles NFock= 16 Conv=0.38D-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 0.014201161 -0.007210297 -0.008857726 2 8 0.012534191 0.005321473 -0.000264770 3 8 0.002632026 -0.000476200 -0.000229458 4 6 0.000228444 0.001222144 0.001081372 5 1 0.000551309 0.000234523 -0.000169574 6 6 0.007947324 -0.002140133 -0.000271337 7 1 -0.001915709 -0.000725312 0.000640438 8 6 0.004821685 -0.000114537 0.000152128 9 6 0.002385533 0.004871701 -0.007810991 10 1 0.000101884 -0.000227031 0.000262826 11 1 0.000145890 0.000002694 -0.000036330 12 6 -0.002485051 0.001113915 0.001985069 13 6 -0.006062592 0.003752605 0.003484234 14 1 -0.000238779 0.001729625 0.000810813 15 1 -0.000022735 0.000002493 0.000042102 16 6 -0.015079951 -0.001190345 0.010046670 17 1 0.002882922 0.000792214 -0.001528716 18 6 -0.019586804 -0.005368113 0.000259517 19 1 -0.003040751 -0.001591417 0.000403732 ------------------------------------------------------------------- Cartesian Forces: Max 0.019586804 RMS 0.005227731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019095012 RMS 0.003100917 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 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00366 0.00322 0.00826 0.00892 0.01027 Eigenvalues --- 0.01638 0.01672 0.01801 0.01892 0.01932 Eigenvalues --- 0.02213 0.02343 0.02626 0.02807 0.03335 Eigenvalues --- 0.04424 0.04479 0.06055 0.06973 0.07269 Eigenvalues --- 0.08549 0.08586 0.08943 0.09814 0.10329 Eigenvalues --- 0.10717 0.10763 0.10884 0.12823 0.15032 Eigenvalues --- 0.17029 0.25680 0.25911 0.26673 0.26848 Eigenvalues --- 0.26906 0.27673 0.27923 0.28014 0.32527 Eigenvalues --- 0.35105 0.36566 0.38499 0.46505 0.52373 Eigenvalues --- 0.58408 0.65474 0.74929 0.761861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D38 D36 D32 D33 D37 1 0.35403 0.35134 -0.34147 -0.29102 0.28410 D41 D39 D34 D51 D35 1 0.21732 0.21463 -0.19940 0.16299 -0.14895 RFO step: Lambda0=9.827997439D-03 Lambda=-4.58446500D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14250651 RMS(Int)= 0.02159831 Iteration 2 RMS(Cart)= 0.03420301 RMS(Int)= 0.00219311 Iteration 3 RMS(Cart)= 0.00082966 RMS(Int)= 0.00213463 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.00213463 Iteration 1 RMS(Cart)= 0.00021001 RMS(Int)= 0.00007826 Iteration 2 RMS(Cart)= 0.00004122 RMS(Int)= 0.00008457 Iteration 3 RMS(Cart)= 0.00000879 RMS(Int)= 0.00008740 Iteration 4 RMS(Cart)= 0.00000188 RMS(Int)= 0.00008807 Iteration 5 RMS(Cart)= 0.00000040 RMS(Int)= 0.00008821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70152 -0.00134 0.00000 0.00795 0.00856 2.71008 R2 2.67975 0.00086 0.00000 -0.00134 -0.00134 2.67841 R3 4.53534 0.01910 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01293 0.00000 0.00000 0.00000 4.63088 R5 2.05340 -0.00023 0.00000 -0.00043 -0.00043 2.05297 R6 2.77543 0.00164 0.00000 -0.00076 -0.00278 2.77265 R7 2.57610 0.00017 0.00000 -0.00434 -0.00588 2.57022 R8 2.05308 -0.00001 0.00000 -0.00358 -0.00358 2.04950 R9 2.55224 0.00347 0.00000 0.00388 0.00359 2.55583 R10 2.51621 -0.00206 0.00000 -0.00602 -0.00602 2.51018 R11 2.81431 0.00064 0.00000 0.00343 0.00538 2.81969 R12 2.81853 0.00292 0.00000 0.01344 0.01412 2.83265 R13 2.04220 -0.00008 0.00000 0.00048 0.00048 2.04268 R14 2.04158 -0.00009 0.00000 0.00032 0.00032 2.04191 R15 2.51773 0.00076 0.00000 -0.00774 -0.00774 2.50999 R16 2.82214 0.00403 0.00000 0.02132 0.02082 2.84296 R17 2.04959 0.00086 0.00000 0.00345 0.00345 2.05304 R18 2.04497 -0.00002 0.00000 0.00182 0.00182 2.04679 R19 2.05845 -0.00039 0.00000 -0.00527 -0.00527 2.05318 R20 2.04340 -0.00022 0.00000 -0.00836 -0.00836 2.03504 A1 2.36438 -0.00027 0.00000 0.01116 0.00747 2.37185 A2 1.68618 -0.00228 0.00000 -0.00146 -0.00110 1.68508 A3 1.85822 0.00242 0.00000 0.06758 0.06563 1.92386 A4 2.00501 0.00242 0.00000 0.00325 0.00033 2.00534 A5 2.06523 -0.00105 0.00000 -0.00072 0.00031 2.06554 A6 2.14423 -0.00133 0.00000 -0.00145 -0.00030 2.14393 A7 2.06725 0.00249 0.00000 0.00520 0.00261 2.06985 A8 2.05473 0.00066 0.00000 0.00129 0.00082 2.05555 A9 2.05532 -0.00119 0.00000 -0.02338 -0.02385 2.03147 A10 2.14736 0.00075 0.00000 0.01168 0.01125 2.15861 A11 2.20180 -0.00159 0.00000 -0.01414 -0.02166 2.18014 A12 2.18444 -0.00234 0.00000 -0.02865 -0.03693 2.14751 A13 1.85717 0.00384 0.00000 -0.01191 -0.01612 1.84105 A14 2.14795 -0.00006 0.00000 -0.00070 -0.00087 2.14708 A15 2.15325 -0.00008 0.00000 -0.00015 -0.00032 2.15293 A16 1.98107 0.00015 0.00000 -0.00052 -0.00070 1.98038 A17 2.17995 -0.00268 0.00000 -0.00929 -0.00959 2.17036 A18 1.87965 0.00040 0.00000 -0.02910 -0.02895 1.85070 A19 2.21719 0.00223 0.00000 0.03230 0.03104 2.24823 A20 2.16693 0.00115 0.00000 0.01802 0.01717 2.18410 A21 2.14372 -0.00059 0.00000 -0.00843 -0.00928 2.13444 A22 1.97246 -0.00057 0.00000 -0.01047 -0.01133 1.96113 A23 1.61115 -0.00395 0.00000 -0.07733 -0.07550 1.53565 A24 1.46773 0.00436 0.00000 0.12265 0.12079 1.58852 A25 1.85890 0.00034 0.00000 0.00951 0.00926 1.86816 A26 2.07956 0.00048 0.00000 -0.00897 -0.00853 2.07103 A27 2.12935 0.00034 0.00000 0.01022 0.00931 2.13866 A28 2.04314 -0.00093 0.00000 -0.01442 -0.01528 2.02785 A29 1.28833 -0.00212 0.00000 -0.09032 -0.08861 1.19972 A30 1.90822 -0.00044 0.00000 0.09298 0.08987 1.99810 A31 1.59799 0.00100 0.00000 -0.11217 -0.10748 1.49051 A32 1.97659 0.00121 0.00000 -0.01389 -0.01277 1.96382 A33 2.20760 -0.00043 0.00000 0.00468 -0.00493 2.20267 A34 2.09674 -0.00068 0.00000 0.01852 0.01742 2.11416 D1 -1.93321 -0.00278 0.00000 -0.16306 -0.16298 -2.09619 D2 0.19001 -0.00195 0.00000 -0.04711 -0.04854 0.14148 D3 0.88066 0.00149 0.00000 0.05199 0.05141 0.93207 D4 -1.19756 0.00067 0.00000 0.05498 0.05888 -1.13868 D5 3.05208 0.00041 0.00000 0.03543 0.03565 3.08773 D6 -2.93289 0.00111 0.00000 0.10198 0.10120 -2.83169 D7 1.27208 0.00030 0.00000 0.10497 0.10867 1.38074 D8 -0.76147 0.00004 0.00000 0.08542 0.08544 -0.67603 D9 -1.31008 0.00070 0.00000 0.00784 0.01227 -1.29781 D10 0.60102 0.00151 0.00000 -0.04850 -0.05010 0.55092 D11 2.74436 0.00109 0.00000 -0.05305 -0.06015 2.68421 D12 -0.45206 0.00116 0.00000 -0.14765 -0.14741 -0.59947 D13 2.92394 0.00008 0.00000 -0.10278 -0.10189 2.82205 D14 2.57099 0.00201 0.00000 -0.12015 -0.12045 2.45054 D15 -0.33619 0.00094 0.00000 -0.07528 -0.07494 -0.41113 D16 1.84911 -0.00154 0.00000 0.01563 0.01665 1.86575 D17 -2.95881 0.00125 0.00000 0.11316 0.11317 -2.84565 D18 -0.09056 0.00066 0.00000 0.05420 0.05416 -0.03640 D19 -1.16824 -0.00247 0.00000 -0.01327 -0.01164 -1.17989 D20 0.30702 0.00032 0.00000 0.08426 0.08488 0.39190 D21 -3.10791 -0.00027 0.00000 0.02530 0.02587 -3.08204 D22 1.44236 0.00049 0.00000 0.08102 0.07989 1.52225 D23 -0.38164 0.00199 0.00000 0.00899 0.00729 -0.37434 D24 2.83275 0.00028 0.00000 -0.14129 -0.14193 2.69083 D25 -1.45146 -0.00061 0.00000 0.13031 0.13028 -1.32118 D26 3.00773 0.00088 0.00000 0.05828 0.05768 3.06541 D27 -0.06107 -0.00082 0.00000 -0.09201 -0.09154 -0.15261 D28 0.19315 -0.00044 0.00000 0.15620 0.15526 0.34840 D29 -2.99730 -0.00019 0.00000 0.11945 0.11852 -2.87878 D30 2.99415 -0.00013 0.00000 -0.07420 -0.07326 2.92089 D31 -0.19630 0.00012 0.00000 -0.11095 -0.11000 -0.30630 D32 -1.47268 0.00496 0.00000 -0.28905 -0.28747 -1.76015 D33 1.78310 0.00518 0.00000 -0.23705 -0.23676 1.54634 D34 1.95760 0.00553 0.00000 -0.09103 -0.08830 1.86931 D35 -1.06981 0.00575 0.00000 -0.03903 -0.03759 -1.10739 D36 3.12449 -0.00190 0.00000 0.32022 0.32199 -2.83671 D37 -1.75949 -0.00411 0.00000 0.24966 0.24859 -1.51090 D38 1.31444 -0.00252 0.00000 0.38882 0.38829 1.70273 D39 -0.30212 -0.00232 0.00000 0.12775 0.13065 -0.17147 D40 1.09709 -0.00453 0.00000 0.05718 0.05725 1.15434 D41 -2.11217 -0.00294 0.00000 0.19635 0.19696 -1.91521 D42 -3.06239 -0.00103 0.00000 -0.04258 -0.04224 -3.10463 D43 0.09328 0.00027 0.00000 0.04040 0.04068 0.13396 D44 -0.05719 -0.00151 0.00000 -0.10943 -0.10972 -0.16691 D45 3.09848 -0.00021 0.00000 -0.02645 -0.02680 3.07168 D46 1.96873 -0.00575 0.00000 -0.04510 -0.04399 1.92474 D47 0.40919 -0.00358 0.00000 -0.02569 -0.02488 0.38431 D48 -2.47241 -0.00320 0.00000 0.02660 0.02667 -2.44574 D49 -1.05554 -0.00510 0.00000 0.01198 0.01349 -1.04205 D50 -2.61508 -0.00294 0.00000 0.03139 0.03261 -2.58247 D51 0.78650 -0.00256 0.00000 0.08368 0.08415 0.87066 Item Value Threshold Converged? Maximum Force 0.006037 0.000450 NO RMS Force 0.002127 0.000300 NO Maximum Displacement 0.682890 0.001800 NO RMS Displacement 0.164047 0.001200 NO Predicted change in Energy= 5.842110D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.868014 -0.341080 0.387577 2 8 0 1.328486 -0.944976 -0.796018 3 8 0 2.786922 0.700263 0.670600 4 6 0 -0.542335 -1.217784 1.283150 5 1 0 -0.554282 -1.932031 2.101645 6 6 0 -0.750498 -1.717455 -0.080572 7 1 0 -0.358984 -2.699033 -0.324432 8 6 0 -1.713868 0.427237 -0.398740 9 6 0 -3.006569 0.531515 -0.111485 10 1 0 -3.411575 1.324038 0.501952 11 1 0 -3.762100 -0.118915 -0.528210 12 6 0 -0.612567 1.072368 0.374143 13 6 0 0.009854 2.186029 0.004630 14 1 0 0.834297 2.648666 0.539958 15 1 0 -0.321696 2.782398 -0.836534 16 6 0 -0.236419 0.096232 1.455340 17 1 0 -0.016268 0.522057 2.430370 18 6 0 -1.108588 -0.801043 -1.008570 19 1 0 -0.933187 -0.867589 -2.069000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.434112 0.000000 3 O 1.417353 2.642880 0.000000 4 C 2.716697 2.810220 3.890768 0.000000 5 H 3.366998 3.593821 4.487818 1.086382 0.000000 6 C 2.995025 2.330400 4.350053 1.467222 2.201503 7 H 3.320606 2.479247 4.737302 2.193636 2.551918 8 C 3.746796 3.361058 4.634128 2.628181 3.628045 9 C 4.977152 4.630476 5.848476 3.328288 4.120767 10 H 5.537126 5.413070 6.232087 3.911990 4.617915 11 H 5.708433 5.164123 6.708047 3.854274 4.526989 12 C 2.855048 3.034244 3.432619 2.464959 3.466133 13 C 3.160014 3.490418 3.219181 3.677699 4.655550 14 H 3.167076 3.865658 2.761537 4.170957 5.034859 15 H 4.006169 4.076524 4.033639 4.532460 5.559931 16 C 2.400000 2.932858 3.181393 1.360100 2.152348 17 H 2.910074 3.790795 3.314578 2.149396 2.533785 18 C 3.319782 2.450556 4.499837 2.397143 3.355567 19 H 3.762806 2.596466 4.878809 3.392980 4.320982 6 7 8 9 10 6 C 0.000000 7 H 1.084549 0.000000 8 C 2.372555 3.408049 0.000000 9 C 3.185699 4.182283 1.328332 0.000000 10 H 4.083056 5.117258 2.120780 1.080939 0.000000 11 H 3.438816 4.275481 2.123747 1.080531 1.807268 12 C 2.830001 3.843928 1.492115 2.501920 2.813205 13 C 3.977761 4.910006 2.495451 3.442341 3.563219 14 H 4.686112 5.546979 3.508425 4.433842 4.447866 15 H 4.583015 5.505427 2.770666 3.577809 3.669565 16 C 2.431618 3.316040 2.393748 3.212186 3.535261 17 H 3.443738 4.252271 3.300711 3.924667 3.986236 18 C 1.352487 2.152282 1.498976 2.486524 3.478706 19 H 2.170137 2.593726 2.252955 3.176203 4.189920 11 12 13 14 15 11 H 0.000000 12 C 3.486110 0.000000 13 C 4.452452 1.328227 0.000000 14 H 5.470590 2.146071 1.086423 0.000000 15 H 4.510994 2.115312 1.083115 1.802480 0.000000 16 C 4.051072 1.504432 2.555868 2.915352 3.532059 17 H 4.816150 2.210539 2.941717 2.969778 3.984355 18 C 2.781577 2.380673 3.346653 4.251263 3.672852 19 H 3.307158 3.136108 3.809705 4.721727 3.900679 16 17 18 19 16 C 0.000000 17 H 1.086497 0.000000 18 C 2.763446 3.843184 0.000000 19 H 3.719598 4.797518 1.076896 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 1.814643 -0.256992 0.011319 2 8 0 1.153685 -1.002362 -1.020298 3 8 0 2.727282 0.826399 0.058702 4 6 0 -0.438039 -1.068607 1.294731 5 1 0 -0.326405 -1.684324 2.182795 6 6 0 -0.795778 -1.725132 0.032298 7 1 0 -0.405709 -2.720964 -0.147736 8 6 0 -1.859562 0.351109 -0.399675 9 6 0 -3.109920 0.464256 0.034222 10 1 0 -3.461918 1.314473 0.601370 11 1 0 -3.889516 -0.243253 -0.209104 12 6 0 -0.693108 1.100475 0.151908 13 6 0 -0.156978 2.175460 -0.414801 14 1 0 0.711584 2.711301 -0.042257 15 1 0 -0.608312 2.665281 -1.268914 16 6 0 -0.155832 0.261805 1.279420 17 1 0 0.168475 0.800602 2.165421 18 6 0 -1.294416 -0.927877 -0.939796 19 1 0 -1.248433 -1.112471 -1.999756 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8011919 0.9089786 0.7625629 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 346.7311777115 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999337 0.021913 0.003941 -0.028793 Ang= 4.17 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) = 0.389528903256E-01 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 1.0011 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 0.015248360 -0.004908371 -0.011729367 2 8 0.017958649 0.007300393 0.003572287 3 8 -0.002526486 0.000314637 -0.000980894 4 6 -0.003562320 -0.004029444 0.007716145 5 1 0.003270776 -0.000642734 0.000101141 6 6 0.003868267 0.001886169 -0.003584577 7 1 -0.003372197 -0.002403905 0.000029094 8 6 0.009832152 -0.012884805 0.008098399 9 6 -0.006797416 0.011060229 -0.010572543 10 1 -0.000257431 -0.000185996 0.000296507 11 1 -0.000176992 0.000219295 -0.000480327 12 6 0.005031531 -0.007470387 -0.002381575 13 6 -0.002234433 0.009194549 0.008329758 14 1 0.000018993 -0.003151083 -0.001208168 15 1 0.000615063 -0.000266066 -0.000544726 16 6 -0.019925747 0.009654484 0.007246373 17 1 0.003694576 0.000682676 -0.000110411 18 6 -0.013167765 -0.001234904 -0.001176922 19 1 -0.007517581 -0.003134738 -0.002620193 ------------------------------------------------------------------- Cartesian Forces: Max 0.019925747 RMS 0.006768899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016311462 RMS 0.003580699 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00303 0.00623 0.00813 0.00876 0.01083 Eigenvalues --- 0.01610 0.01664 0.01802 0.01886 0.01918 Eigenvalues --- 0.02187 0.02297 0.02613 0.02777 0.03323 Eigenvalues --- 0.04415 0.04475 0.06035 0.06983 0.07309 Eigenvalues --- 0.08537 0.08576 0.08735 0.09281 0.10231 Eigenvalues --- 0.10707 0.10732 0.10882 0.12491 0.14294 Eigenvalues --- 0.16690 0.25602 0.25929 0.26652 0.26853 Eigenvalues --- 0.26910 0.27644 0.27926 0.28013 0.32298 Eigenvalues --- 0.34224 0.36342 0.38478 0.46430 0.52389 Eigenvalues --- 0.57942 0.65343 0.74953 0.762551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D10 D11 D8 D9 D7 1 0.36366 0.33074 0.30256 0.30017 0.29324 D6 D2 D5 D4 D3 1 0.29324 -0.28803 0.25382 0.24451 0.24450 RFO step: Lambda0=4.215812760D-03 Lambda=-1.71829424D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.784 Iteration 1 RMS(Cart)= 0.14191795 RMS(Int)= 0.07756624 Iteration 2 RMS(Cart)= 0.08048133 RMS(Int)= 0.01534288 Iteration 3 RMS(Cart)= 0.01530409 RMS(Int)= 0.00877307 Iteration 4 RMS(Cart)= 0.00034847 RMS(Int)= 0.00876732 Iteration 5 RMS(Cart)= 0.00000295 RMS(Int)= 0.00876732 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.00876732 Iteration 1 RMS(Cart)= 0.00022307 RMS(Int)= 0.00006733 Iteration 2 RMS(Cart)= 0.00002973 RMS(Int)= 0.00007203 Iteration 3 RMS(Cart)= 0.00000652 RMS(Int)= 0.00007410 Iteration 4 RMS(Cart)= 0.00000140 RMS(Int)= 0.00007459 Iteration 5 RMS(Cart)= 0.00000030 RMS(Int)= 0.00007470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71008 -0.00553 0.00000 0.00005 0.00265 2.71272 R2 2.67841 -0.00160 0.00000 0.00832 0.00832 2.68673 R3 4.53534 0.01621 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01631 0.00000 0.00000 0.00000 4.63088 R5 2.05297 0.00046 0.00000 0.00029 0.00029 2.05326 R6 2.77265 0.00643 0.00000 0.00381 0.00101 2.77366 R7 2.57022 0.00473 0.00000 0.00588 0.00429 2.57450 R8 2.04950 0.00095 0.00000 0.00340 0.00340 2.05290 R9 2.55583 0.00278 0.00000 -0.00010 -0.00120 2.55463 R10 2.51018 0.00558 0.00000 0.00487 0.00487 2.51506 R11 2.81969 0.00344 0.00000 0.00324 0.00233 2.82202 R12 2.83265 0.00027 0.00000 -0.00088 0.00051 2.83316 R13 2.04268 0.00013 0.00000 -0.00065 -0.00065 2.04203 R14 2.04191 0.00018 0.00000 -0.00031 -0.00031 2.04160 R15 2.50999 0.00226 0.00000 0.00591 0.00591 2.51589 R16 2.84296 -0.00395 0.00000 -0.01754 -0.01989 2.82307 R17 2.05304 -0.00192 0.00000 -0.00628 -0.00628 2.04676 R18 2.04679 0.00009 0.00000 -0.00069 -0.00069 2.04610 R19 2.05318 0.00092 0.00000 0.00223 0.00223 2.05541 R20 2.03504 0.00155 0.00000 0.00256 0.00256 2.03760 A1 2.37185 0.00013 0.00000 -0.11643 -0.10098 2.27087 A2 1.68508 0.00007 0.00000 -0.01438 -0.05591 1.62917 A3 1.92386 -0.00095 0.00000 0.11555 0.12704 2.05090 A4 2.00534 0.00094 0.00000 -0.03036 -0.07648 1.92885 A5 2.06554 0.00127 0.00000 -0.00652 -0.00321 2.06233 A6 2.14393 0.00082 0.00000 -0.00710 -0.00295 2.14098 A7 2.06985 -0.00212 0.00000 0.01093 0.00212 2.07197 A8 2.05555 -0.00016 0.00000 -0.00426 -0.00737 2.04819 A9 2.03147 0.00158 0.00000 0.00923 0.01088 2.04235 A10 2.15861 -0.00119 0.00000 -0.00300 -0.00329 2.15532 A11 2.18014 -0.00271 0.00000 -0.01489 -0.00766 2.17248 A12 2.14751 0.00287 0.00000 -0.00394 0.00041 2.14792 A13 1.84105 0.00135 0.00000 0.05584 0.04199 1.88304 A14 2.14708 0.00038 0.00000 0.00114 0.00111 2.14819 A15 2.15293 -0.00021 0.00000 -0.00036 -0.00038 2.15255 A16 1.98038 -0.00018 0.00000 0.00015 0.00013 1.98050 A17 2.17036 0.00463 0.00000 -0.00164 -0.00353 2.16684 A18 1.85070 0.00269 0.00000 0.04232 0.04255 1.89325 A19 2.24823 -0.00718 0.00000 -0.02853 -0.02990 2.21832 A20 2.18410 -0.00207 0.00000 -0.00910 -0.00962 2.17448 A21 2.13444 0.00133 0.00000 0.00710 0.00658 2.14102 A22 1.96113 0.00092 0.00000 0.00669 0.00617 1.96730 A23 1.53565 0.00405 0.00000 0.08790 0.07714 1.61278 A24 1.58852 -0.00564 0.00000 -0.05953 -0.06773 1.52079 A25 1.86816 -0.00067 0.00000 -0.02945 -0.01448 1.85368 A26 2.07103 0.00082 0.00000 0.00853 0.00966 2.08069 A27 2.13866 -0.00032 0.00000 -0.02841 -0.02814 2.11052 A28 2.02785 0.00018 0.00000 0.01946 0.01958 2.04744 A29 1.19972 0.00440 0.00000 -0.08451 -0.09017 1.10955 A30 1.99810 -0.00510 0.00000 0.04372 0.03046 2.02856 A31 1.49051 0.00088 0.00000 0.08334 0.09509 1.58559 A32 1.96382 -0.00034 0.00000 0.01182 0.01388 1.97770 A33 2.20267 0.00107 0.00000 0.00671 0.00688 2.20955 A34 2.11416 -0.00069 0.00000 -0.01491 -0.01852 2.09563 D1 -2.09619 0.00220 0.00000 0.38180 0.38484 -1.71135 D2 0.14148 0.00080 0.00000 0.44961 0.43105 0.57253 D3 0.93207 -0.00048 0.00000 -0.39198 -0.38577 0.54630 D4 -1.13868 -0.00147 0.00000 -0.40241 -0.39450 -1.53318 D5 3.08773 0.00047 0.00000 -0.39652 -0.39084 2.69689 D6 -2.83169 -0.00093 0.00000 -0.47040 -0.47406 2.97743 D7 1.38074 -0.00192 0.00000 -0.48083 -0.48279 0.89796 D8 -0.67603 0.00003 0.00000 -0.47494 -0.47913 -1.15516 D9 -1.29781 0.00026 0.00000 -0.43975 -0.43633 -1.73414 D10 0.55092 0.00287 0.00000 -0.46901 -0.46384 0.08708 D11 2.68421 0.00155 0.00000 -0.43662 -0.42476 2.25945 D12 -0.59947 0.00256 0.00000 0.07461 0.07424 -0.52523 D13 2.82205 0.00192 0.00000 0.06797 0.07396 2.89601 D14 2.45054 0.00221 0.00000 0.04240 0.03472 2.48525 D15 -0.41113 0.00157 0.00000 0.03576 0.03444 -0.37669 D16 1.86575 0.00153 0.00000 0.02408 0.03376 1.89951 D17 -2.84565 -0.00272 0.00000 0.00396 -0.00107 -2.84671 D18 -0.03640 -0.00029 0.00000 0.00637 0.00665 -0.02975 D19 -1.17989 0.00189 0.00000 0.05773 0.07515 -1.10474 D20 0.39190 -0.00236 0.00000 0.03761 0.04033 0.43223 D21 -3.08204 0.00007 0.00000 0.04001 0.04805 -3.03399 D22 1.52225 -0.00296 0.00000 0.00574 -0.01374 1.50851 D23 -0.37434 0.00129 0.00000 -0.01397 -0.01706 -0.39141 D24 2.69083 0.00176 0.00000 0.03964 0.03252 2.72334 D25 -1.32118 -0.00386 0.00000 -0.00128 -0.01353 -1.33471 D26 3.06541 0.00039 0.00000 -0.02100 -0.01685 3.04856 D27 -0.15261 0.00086 0.00000 0.03262 0.03273 -0.11988 D28 0.34840 -0.00223 0.00000 -0.06850 -0.06718 0.28122 D29 -2.87878 -0.00240 0.00000 -0.05422 -0.05291 -2.93169 D30 2.92089 0.00168 0.00000 0.03347 0.03215 2.95304 D31 -0.30630 0.00151 0.00000 0.04774 0.04642 -0.25987 D32 -1.76015 0.00485 0.00000 0.26825 0.26963 -1.49051 D33 1.54634 0.00487 0.00000 0.19923 0.20317 1.74950 D34 1.86931 0.00081 0.00000 0.19324 0.19181 2.06112 D35 -1.10739 0.00083 0.00000 0.12422 0.12535 -0.98205 D36 -2.83671 -0.00904 0.00000 -0.06009 -0.05289 -2.88960 D37 -1.51090 -0.00573 0.00000 -0.13862 -0.14203 -1.65293 D38 1.70273 -0.00627 0.00000 -0.19015 -0.18916 1.51357 D39 -0.17147 -0.00705 0.00000 0.00881 0.02049 -0.15097 D40 1.15434 -0.00374 0.00000 -0.06973 -0.06865 1.08570 D41 -1.91521 -0.00428 0.00000 -0.12126 -0.11578 -2.03099 D42 -3.10463 0.00128 0.00000 0.01208 0.01522 -3.08941 D43 0.13396 -0.00136 0.00000 -0.05283 -0.04970 0.08426 D44 -0.16691 0.00261 0.00000 0.10509 0.10197 -0.06494 D45 3.07168 -0.00002 0.00000 0.04019 0.03705 3.10873 D46 1.92474 0.00131 0.00000 -0.04961 -0.06620 1.85854 D47 0.38431 -0.00023 0.00000 -0.11727 -0.11674 0.26758 D48 -2.44574 -0.00240 0.00000 -0.11060 -0.11525 -2.56099 D49 -1.04205 -0.00025 0.00000 -0.12673 -0.13887 -1.18092 D50 -2.58247 -0.00179 0.00000 -0.19439 -0.18941 -2.77188 D51 0.87066 -0.00396 0.00000 -0.18771 -0.18792 0.68274 Item Value Threshold Converged? Maximum Force 0.008707 0.000450 NO RMS Force 0.002805 0.000300 NO Maximum Displacement 1.382476 0.001800 NO RMS Displacement 0.216192 0.001200 NO Predicted change in Energy=-4.841230D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.856600 -0.227248 0.279427 2 8 0 1.314023 -1.255655 -0.562408 3 8 0 2.580885 0.947880 -0.060975 4 6 0 -0.526460 -1.263618 1.345956 5 1 0 -0.506793 -1.975760 2.166339 6 6 0 -0.761750 -1.774806 -0.009637 7 1 0 -0.419766 -2.782197 -0.229550 8 6 0 -1.638807 0.404906 -0.408520 9 6 0 -2.945781 0.629470 -0.295768 10 1 0 -3.355466 1.465132 0.253331 11 1 0 -3.695797 0.033453 -0.795199 12 6 0 -0.595504 1.033512 0.455462 13 6 0 -0.053689 2.227460 0.224323 14 1 0 0.735700 2.670044 0.819373 15 1 0 -0.386677 2.875228 -0.576842 16 6 0 -0.190345 0.047387 1.501961 17 1 0 0.088730 0.440680 2.476885 18 6 0 -1.072299 -0.867762 -0.962701 19 1 0 -0.928171 -0.977211 -2.025654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.435512 0.000000 3 O 1.421755 2.590741 0.000000 4 C 2.809008 2.651281 4.065190 0.000000 5 H 3.493331 3.358569 4.800246 1.086536 0.000000 6 C 3.055201 2.209956 4.311480 1.467756 2.200059 7 H 3.459576 2.333913 4.790178 2.190818 2.529466 8 C 3.618116 3.391216 4.268654 2.664485 3.684960 9 C 4.911993 4.665910 5.540807 3.483125 4.335650 10 H 5.480006 5.465550 5.967126 4.079606 4.859452 11 H 5.661440 5.178251 6.385295 4.038767 4.793474 12 C 2.762846 3.150022 3.219237 2.464662 3.462758 13 C 3.110922 3.823829 2.942737 3.697189 4.652289 14 H 3.153135 4.201772 2.673120 4.164618 4.994157 15 H 3.923117 4.467301 3.575921 4.565823 5.574187 16 C 2.400000 2.867518 3.306565 1.362368 2.152827 17 H 2.898329 3.690012 3.592884 2.135905 2.508041 18 C 3.245241 2.450557 4.177968 2.405107 3.367246 19 H 3.691990 2.691849 4.458633 3.407515 4.329834 6 7 8 9 10 6 C 0.000000 7 H 1.086349 0.000000 8 C 2.383166 3.416976 0.000000 9 C 3.260737 4.245540 1.330910 0.000000 10 H 4.158571 5.185684 2.123451 1.080594 0.000000 11 H 3.534903 4.356630 2.125725 1.080367 1.806917 12 C 2.851422 3.880692 1.493349 2.500280 2.800811 13 C 4.071145 5.043479 2.496956 3.344886 3.388763 14 H 4.763014 5.671180 3.503834 4.354398 4.302308 15 H 4.699491 5.668172 2.774644 3.416349 3.389876 16 C 2.435533 3.325254 2.424005 3.341119 3.686064 17 H 3.437220 4.239138 3.363216 4.114791 4.225657 18 C 1.351850 2.151365 1.499244 2.489264 3.483386 19 H 2.174437 2.596621 2.242849 3.105588 4.129234 11 12 13 14 15 11 H 0.000000 12 C 3.489426 0.000000 13 C 4.372419 1.331353 0.000000 14 H 5.403390 2.140741 1.083097 0.000000 15 H 4.367338 2.121598 1.082751 1.803121 0.000000 16 C 4.191102 1.493907 2.530564 2.863882 3.515203 17 H 5.019463 2.214898 2.878698 2.852364 3.934245 18 C 2.779026 2.419373 3.467996 4.354391 3.824780 19 H 3.192995 3.210859 4.012110 4.915802 4.151332 16 17 18 19 16 C 0.000000 17 H 1.087676 0.000000 18 C 2.773067 3.858854 0.000000 19 H 3.746766 4.828805 1.078249 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 1.801979 -0.157433 0.024517 2 8 0 1.232870 -1.244119 -0.721085 3 8 0 2.469731 1.013357 -0.427974 4 6 0 -0.475770 -1.187821 1.305408 5 1 0 -0.382204 -1.851942 2.160247 6 6 0 -0.786639 -1.779976 -0.001122 7 1 0 -0.432700 -2.789837 -0.188370 8 6 0 -1.747359 0.352562 -0.458043 9 6 0 -3.049580 0.552320 -0.269257 10 1 0 -3.444479 1.407728 0.259906 11 1 0 -3.814614 -0.088370 -0.683300 12 6 0 -0.666448 1.053220 0.297472 13 6 0 -0.173943 2.244659 -0.034812 14 1 0 0.640901 2.738515 0.480197 15 1 0 -0.576989 2.838240 -0.845716 16 6 0 -0.165886 0.137435 1.366365 17 1 0 0.166561 0.591495 2.297142 18 6 0 -1.184469 -0.935635 -0.979037 19 1 0 -1.108395 -1.101388 -2.041751 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6685465 0.9695153 0.7743852 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 347.2797575124 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 -0.010337 0.006656 -0.007650 Ang= -1.66 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) = 0.345452101571E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-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 0.015267849 -0.005183799 -0.008709791 2 8 0.021007333 0.005050656 -0.003851076 3 8 -0.000009479 0.000388657 0.001937947 4 6 -0.001995797 -0.001613957 0.006230335 5 1 0.002376474 -0.000409055 -0.000146839 6 6 0.002562013 0.001416423 -0.001800274 7 1 -0.003511526 -0.002531165 0.000084282 8 6 0.006449238 -0.011882340 0.008680421 9 6 -0.000963241 0.008576155 -0.010114991 10 1 -0.000133574 -0.000176472 0.000354089 11 1 -0.000029227 0.000130946 -0.000335166 12 6 0.003814820 -0.003739590 -0.004374271 13 6 -0.003691591 0.004819293 0.005142700 14 1 0.000151983 -0.000940791 -0.000335158 15 1 0.000359710 -0.000158186 -0.000204230 16 6 -0.020691253 0.003872012 0.010231622 17 1 0.002642617 0.002231807 -0.001105074 18 6 -0.017119768 0.003424629 -0.000337803 19 1 -0.006486582 -0.003275222 -0.001346722 ------------------------------------------------------------------- Cartesian Forces: Max 0.021007333 RMS 0.006449733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019226933 RMS 0.003346339 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 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00330 0.00574 0.00824 0.00904 0.01039 Eigenvalues --- 0.01613 0.01670 0.01801 0.01896 0.01948 Eigenvalues --- 0.02214 0.02318 0.02629 0.02891 0.03238 Eigenvalues --- 0.04428 0.04483 0.06040 0.06886 0.07408 Eigenvalues --- 0.08549 0.08606 0.08982 0.09834 0.10282 Eigenvalues --- 0.10712 0.10727 0.10881 0.12562 0.14735 Eigenvalues --- 0.16990 0.25657 0.25957 0.26716 0.26854 Eigenvalues --- 0.26911 0.27634 0.27925 0.28014 0.32387 Eigenvalues --- 0.34726 0.37085 0.38385 0.46129 0.52372 Eigenvalues --- 0.58128 0.65270 0.74994 0.762431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D10 D11 D8 D7 D6 1 0.34920 0.31396 0.29639 0.29593 0.29490 D9 D2 D1 D5 D4 1 0.27696 -0.24359 -0.23849 0.23493 0.23447 RFO step: Lambda0=1.006393848D-02 Lambda=-1.26066266D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15479229 RMS(Int)= 0.05530264 Iteration 2 RMS(Cart)= 0.07287002 RMS(Int)= 0.00844906 Iteration 3 RMS(Cart)= 0.00535533 RMS(Int)= 0.00671697 Iteration 4 RMS(Cart)= 0.00001324 RMS(Int)= 0.00671696 Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.00671696 Iteration 1 RMS(Cart)= 0.00023510 RMS(Int)= 0.00010325 Iteration 2 RMS(Cart)= 0.00004610 RMS(Int)= 0.00011120 Iteration 3 RMS(Cart)= 0.00000984 RMS(Int)= 0.00011468 Iteration 4 RMS(Cart)= 0.00000208 RMS(Int)= 0.00011548 Iteration 5 RMS(Cart)= 0.00000044 RMS(Int)= 0.00011566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71272 -0.00101 0.00000 0.01367 0.01458 2.72731 R2 2.68673 -0.00015 0.00000 0.00914 0.00914 2.69587 R3 4.53534 0.01885 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01923 0.00000 0.00000 0.00000 4.63088 R5 2.05326 0.00020 0.00000 0.00035 0.00035 2.05360 R6 2.77366 0.00456 0.00000 0.00449 0.00627 2.77992 R7 2.57450 0.00233 0.00000 0.00370 0.00240 2.57690 R8 2.05290 0.00122 0.00000 0.00500 0.00500 2.05790 R9 2.55463 0.00239 0.00000 0.00189 0.00549 2.56012 R10 2.51506 0.00169 0.00000 0.00459 0.00459 2.51964 R11 2.82202 0.00045 0.00000 -0.00952 -0.01015 2.81187 R12 2.83316 -0.00258 0.00000 -0.02090 -0.02119 2.81197 R13 2.04203 0.00009 0.00000 -0.00009 -0.00009 2.04194 R14 2.04160 0.00010 0.00000 -0.00009 -0.00009 2.04151 R15 2.51589 0.00124 0.00000 0.00390 0.00390 2.51980 R16 2.82307 -0.00143 0.00000 -0.01251 -0.01303 2.81005 R17 2.04676 -0.00046 0.00000 -0.00303 -0.00303 2.04373 R18 2.04610 -0.00005 0.00000 -0.00121 -0.00121 2.04490 R19 2.05541 0.00049 0.00000 0.00281 0.00281 2.05822 R20 2.03760 0.00079 0.00000 0.00234 0.00234 2.03994 A1 2.27087 0.00142 0.00000 -0.06045 -0.04365 2.22722 A2 1.62917 -0.00017 0.00000 -0.06307 -0.09466 1.53450 A3 2.05090 -0.00222 0.00000 0.06168 0.05716 2.10805 A4 1.92885 -0.00002 0.00000 -0.12285 -0.14564 1.78322 A5 2.06233 0.00054 0.00000 -0.00600 -0.00206 2.06027 A6 2.14098 0.00034 0.00000 -0.00332 0.00087 2.14185 A7 2.07197 -0.00085 0.00000 0.00366 -0.00632 2.06566 A8 2.04819 0.00046 0.00000 0.00282 0.00066 2.04885 A9 2.04235 0.00034 0.00000 -0.00558 -0.00497 2.03739 A10 2.15532 -0.00045 0.00000 0.00415 0.00449 2.15981 A11 2.17248 -0.00252 0.00000 -0.01387 -0.00982 2.16265 A12 2.14792 0.00093 0.00000 0.00114 0.00450 2.15241 A13 1.88304 0.00269 0.00000 0.04953 0.03838 1.92142 A14 2.14819 0.00016 0.00000 0.00067 0.00061 2.14881 A15 2.15255 -0.00012 0.00000 0.00096 0.00090 2.15345 A16 1.98050 -0.00004 0.00000 -0.00050 -0.00056 1.97995 A17 2.16684 0.00191 0.00000 0.00619 0.00380 2.17064 A18 1.89325 0.00061 0.00000 0.01628 0.01577 1.90903 A19 2.21832 -0.00242 0.00000 -0.01240 -0.01481 2.20352 A20 2.17448 -0.00082 0.00000 -0.00784 -0.00811 2.16637 A21 2.14102 0.00050 0.00000 0.00457 0.00430 2.14532 A22 1.96730 0.00034 0.00000 0.00439 0.00412 1.97141 A23 1.61278 0.00314 0.00000 0.10905 0.09870 1.71148 A24 1.52079 -0.00311 0.00000 -0.07339 -0.07454 1.44625 A25 1.85368 -0.00114 0.00000 -0.04299 -0.03440 1.81928 A26 2.08069 0.00037 0.00000 0.01313 0.01217 2.09287 A27 2.11052 0.00019 0.00000 -0.01928 -0.01539 2.09513 A28 2.04744 -0.00025 0.00000 0.00799 0.00575 2.05318 A29 1.10955 0.00493 0.00000 0.01167 0.00701 1.11656 A30 2.02856 -0.00387 0.00000 0.00654 -0.00362 2.02494 A31 1.58559 0.00017 0.00000 0.04940 0.05906 1.64466 A32 1.97770 -0.00068 0.00000 -0.00974 -0.00977 1.96793 A33 2.20955 0.00113 0.00000 0.02338 0.02322 2.23277 A34 2.09563 -0.00042 0.00000 -0.01180 -0.01421 2.08142 D1 -1.71135 -0.00002 0.00000 0.35187 0.34205 -1.36930 D2 0.57253 -0.00249 0.00000 0.32445 0.29580 0.86832 D3 0.54630 0.00044 0.00000 -0.32709 -0.32699 0.21931 D4 -1.53318 0.00025 0.00000 -0.33506 -0.33023 -1.86341 D5 2.69689 0.00155 0.00000 -0.31715 -0.31531 2.38158 D6 2.97743 0.00063 0.00000 -0.41893 -0.42693 2.55050 D7 0.89796 0.00044 0.00000 -0.42691 -0.43017 0.46779 D8 -1.15516 0.00174 0.00000 -0.40899 -0.41525 -1.57041 D9 -1.73414 0.00216 0.00000 -0.33467 -0.32866 -2.06280 D10 0.08708 0.00473 0.00000 -0.34425 -0.33610 -0.24902 D11 2.25945 0.00297 0.00000 -0.32570 -0.31715 1.94230 D12 -0.52523 0.00221 0.00000 0.12922 0.12779 -0.39744 D13 2.89601 0.00104 0.00000 0.12347 0.12635 3.02236 D14 2.48525 0.00251 0.00000 0.08223 0.07641 2.56166 D15 -0.37669 0.00134 0.00000 0.07648 0.07496 -0.30173 D16 1.89951 0.00048 0.00000 0.04476 0.04867 1.94818 D17 -2.84671 -0.00132 0.00000 0.02182 0.01920 -2.82752 D18 -0.02975 -0.00027 0.00000 0.02992 0.02937 -0.00038 D19 -1.10474 0.00016 0.00000 0.09417 0.10287 -1.00186 D20 0.43223 -0.00164 0.00000 0.07122 0.07340 0.50563 D21 -3.03399 -0.00060 0.00000 0.07932 0.08357 -2.95042 D22 1.50851 -0.00182 0.00000 -0.08121 -0.09628 1.41223 D23 -0.39141 0.00098 0.00000 -0.09577 -0.09775 -0.48916 D24 2.72334 0.00235 0.00000 -0.01536 -0.02037 2.70297 D25 -1.33471 -0.00323 0.00000 -0.08697 -0.09702 -1.43173 D26 3.04856 -0.00044 0.00000 -0.10153 -0.09849 2.95007 D27 -0.11988 0.00093 0.00000 -0.02112 -0.02111 -0.14099 D28 0.28122 -0.00222 0.00000 -0.08833 -0.08765 0.19357 D29 -2.93169 -0.00218 0.00000 -0.06776 -0.06707 -2.99876 D30 2.95304 0.00155 0.00000 0.02688 0.02620 2.97923 D31 -0.25987 0.00159 0.00000 0.04746 0.04678 -0.21310 D32 -1.49051 0.00429 0.00000 0.31858 0.31884 -1.17168 D33 1.74950 0.00342 0.00000 0.21583 0.21737 1.96688 D34 2.06112 0.00118 0.00000 0.22655 0.22402 2.28514 D35 -0.98205 0.00031 0.00000 0.12381 0.12256 -0.85949 D36 -2.88960 -0.00800 0.00000 -0.08898 -0.08453 -2.97413 D37 -1.65293 -0.00368 0.00000 -0.07731 -0.08113 -1.73406 D38 1.51357 -0.00498 0.00000 -0.15250 -0.15173 1.36184 D39 -0.15097 -0.00594 0.00000 -0.00311 0.00542 -0.14555 D40 1.08570 -0.00163 0.00000 0.00856 0.00882 1.09452 D41 -2.03099 -0.00292 0.00000 -0.06663 -0.06177 -2.09276 D42 -3.08941 -0.00005 0.00000 -0.04098 -0.03924 -3.12865 D43 0.08426 -0.00100 0.00000 -0.08758 -0.08583 -0.00157 D44 -0.06494 0.00122 0.00000 0.08319 0.08144 0.01650 D45 3.10873 0.00027 0.00000 0.03659 0.03485 -3.13961 D46 1.85854 0.00105 0.00000 -0.08585 -0.09799 1.76055 D47 0.26758 -0.00081 0.00000 -0.16938 -0.16896 0.09862 D48 -2.56099 -0.00189 0.00000 -0.17209 -0.17494 -2.73594 D49 -1.18092 -0.00017 0.00000 -0.19389 -0.20324 -1.38415 D50 -2.77188 -0.00203 0.00000 -0.27742 -0.27421 -3.04609 D51 0.68274 -0.00311 0.00000 -0.28013 -0.28019 0.40255 Item Value Threshold Converged? Maximum Force 0.007430 0.000450 NO RMS Force 0.002053 0.000300 NO Maximum Displacement 1.217041 0.001800 NO RMS Displacement 0.213934 0.001200 NO Predicted change in Energy= 2.079675D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.817294 -0.127693 0.098876 2 8 0 1.334800 -1.412031 -0.348991 3 8 0 2.208322 0.984079 -0.705006 4 6 0 -0.517414 -1.294225 1.412519 5 1 0 -0.471301 -1.995563 2.241348 6 6 0 -0.805018 -1.826219 0.071505 7 1 0 -0.586530 -2.877909 -0.107721 8 6 0 -1.532332 0.375272 -0.411667 9 6 0 -2.822031 0.708215 -0.471811 10 1 0 -3.230779 1.578262 0.021673 11 1 0 -3.550361 0.162358 -1.053762 12 6 0 -0.554683 1.005454 0.516318 13 6 0 -0.156067 2.275651 0.440759 14 1 0 0.563538 2.726556 1.110445 15 1 0 -0.516545 2.961152 -0.314960 16 6 0 -0.111398 0.003018 1.521221 17 1 0 0.278532 0.374841 2.467781 18 6 0 -0.997720 -0.918692 -0.915727 19 1 0 -0.851668 -1.051630 -1.976996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443229 0.000000 3 O 1.426592 2.575098 0.000000 4 C 2.921869 2.558807 4.135724 0.000000 5 H 3.649218 3.211287 4.973896 1.086719 0.000000 6 C 3.124462 2.219728 4.192965 1.471072 2.201877 7 H 3.658516 2.428687 4.804466 2.196352 2.511958 8 C 3.425438 3.379176 3.801208 2.673001 3.712834 9 C 4.748448 4.667951 5.043305 3.587718 4.494171 10 H 5.329098 5.470262 5.519505 4.189031 5.031292 11 H 5.497674 5.180753 5.827459 4.171683 4.999498 12 C 2.661683 3.187968 3.020974 2.468417 3.462482 13 C 3.128434 4.055291 2.927673 3.717378 4.645940 14 H 3.277485 4.455637 3.006227 4.174492 4.964699 15 H 3.893459 4.749038 3.389079 4.592648 5.577255 16 C 2.400000 2.755276 3.361497 1.363637 2.154632 17 H 2.869153 3.498974 3.763221 2.129059 2.496465 18 C 3.095061 2.450556 3.734119 2.406751 3.376964 19 H 3.505177 2.749715 3.889165 3.414585 4.339368 6 7 8 9 10 6 C 0.000000 7 H 1.088995 0.000000 8 C 2.368334 3.401487 0.000000 9 C 3.284340 4.241498 1.333338 0.000000 10 H 4.180585 5.183267 2.125957 1.080549 0.000000 11 H 3.571774 4.350002 2.128393 1.080320 1.806510 12 C 2.877307 3.933312 1.487980 2.491107 2.781056 13 C 4.169271 5.200510 2.496432 3.224438 3.180540 14 H 4.866221 5.849497 3.498290 4.247271 4.111064 15 H 4.811600 5.843156 2.779919 3.227319 3.064763 16 C 2.434932 3.343493 2.427691 3.437588 3.802707 17 H 3.429416 4.238152 3.401537 4.285538 4.443752 18 C 1.354757 2.158815 1.488029 2.484350 3.478513 19 H 2.190552 2.626744 2.224771 3.040553 4.070772 11 12 13 14 15 11 H 0.000000 12 C 3.485692 0.000000 13 C 4.268586 1.333418 0.000000 14 H 5.308773 2.136726 1.081493 0.000000 15 H 4.193222 2.125378 1.082112 1.803716 0.000000 16 C 4.299116 1.487013 2.516794 2.835830 3.505176 17 H 5.206423 2.213623 2.812610 2.730229 3.881340 18 C 2.775554 2.439133 3.571030 4.453171 3.955457 19 H 3.099850 3.245983 4.171354 5.080333 4.356270 16 17 18 19 16 C 0.000000 17 H 1.089163 0.000000 18 C 2.752059 3.840596 0.000000 19 H 3.727976 4.802939 1.079489 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 1.773962 0.032659 -0.016597 2 8 0 1.390682 -1.278697 -0.481734 3 8 0 2.066282 1.185072 -0.805048 4 6 0 -0.445830 -1.338076 1.299050 5 1 0 -0.334914 -2.046872 2.115301 6 6 0 -0.704573 -1.869481 -0.048064 7 1 0 -0.404805 -2.897272 -0.247297 8 6 0 -1.610455 0.274359 -0.486625 9 6 0 -2.923186 0.504023 -0.528816 10 1 0 -3.394696 1.330449 -0.016679 11 1 0 -3.611893 -0.088794 -1.113061 12 6 0 -0.676219 0.965530 0.442660 13 6 0 -0.381088 2.264599 0.385026 14 1 0 0.307451 2.760656 1.055450 15 1 0 -0.803291 2.931278 -0.355413 16 6 0 -0.143483 -0.014458 1.426034 17 1 0 0.225762 0.371911 2.375061 18 6 0 -0.979774 -0.964331 -1.017773 19 1 0 -0.835086 -1.067879 -2.082498 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5293415 1.0407213 0.8163306 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 348.4366636121 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999212 -0.021035 0.004147 -0.033389 Ang= -4.55 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) = 0.365388517159E-01 A.U. after 17 cycles NFock= 16 Conv=0.63D-08 -V/T= 1.0011 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 0.013281677 -0.010594998 -0.010940022 2 8 0.025520399 0.008279378 -0.006191165 3 8 0.001544088 -0.001793809 0.002445190 4 6 -0.000467223 -0.001013532 0.001898497 5 1 0.001653962 -0.000123132 -0.000407801 6 6 0.005070240 0.000434367 -0.001539109 7 1 -0.001796439 0.000433074 0.000183513 8 6 0.001917819 -0.001251593 0.002942643 9 6 0.001768655 0.005690667 -0.008458181 10 1 0.000058123 -0.000083287 0.000112897 11 1 0.000077938 -0.000102175 0.000072156 12 6 0.001275208 -0.002227756 0.000556914 13 6 -0.001432503 0.003014644 0.003469386 14 1 -0.000532838 -0.000223189 -0.000036541 15 1 -0.000180795 -0.000076454 -0.000108816 16 6 -0.021343654 0.003896094 0.017401597 17 1 0.000989647 0.002475638 -0.001149666 18 6 -0.022060996 -0.002272314 0.000188089 19 1 -0.005343308 -0.004461623 -0.000439582 ------------------------------------------------------------------- Cartesian Forces: Max 0.025520399 RMS 0.006871690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023359098 RMS 0.003682877 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00326 0.00492 0.00812 0.00889 0.01021 Eigenvalues --- 0.01622 0.01674 0.01798 0.01898 0.01954 Eigenvalues --- 0.02223 0.02337 0.02606 0.02903 0.03152 Eigenvalues --- 0.04432 0.04488 0.06022 0.06926 0.07317 Eigenvalues --- 0.08552 0.08607 0.09122 0.10147 0.10452 Eigenvalues --- 0.10715 0.10734 0.10882 0.12712 0.15185 Eigenvalues --- 0.17236 0.25692 0.25991 0.26766 0.26856 Eigenvalues --- 0.26913 0.27628 0.27925 0.28015 0.32395 Eigenvalues --- 0.34977 0.37695 0.38542 0.45486 0.52326 Eigenvalues --- 0.58312 0.65178 0.75038 0.762171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D32 D1 1 0.32625 0.32467 0.32417 -0.24409 -0.22439 D3 D51 D5 D4 D50 1 0.19798 0.19708 0.19641 0.19591 0.19315 RFO step: Lambda0=4.169887914D-03 Lambda=-1.52954868D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.687 Iteration 1 RMS(Cart)= 0.19142406 RMS(Int)= 0.06159895 Iteration 2 RMS(Cart)= 0.10073119 RMS(Int)= 0.00682054 Iteration 3 RMS(Cart)= 0.00616060 RMS(Int)= 0.00412164 Iteration 4 RMS(Cart)= 0.00001787 RMS(Int)= 0.00412162 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00412162 Iteration 1 RMS(Cart)= 0.00018501 RMS(Int)= 0.00008470 Iteration 2 RMS(Cart)= 0.00003639 RMS(Int)= 0.00009115 Iteration 3 RMS(Cart)= 0.00000739 RMS(Int)= 0.00009385 Iteration 4 RMS(Cart)= 0.00000149 RMS(Int)= 0.00009445 Iteration 5 RMS(Cart)= 0.00000030 RMS(Int)= 0.00009457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72731 -0.00768 0.00000 -0.00576 -0.00480 2.72251 R2 2.69587 -0.00235 0.00000 0.01209 0.01209 2.70796 R3 4.53534 0.02336 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.02026 0.00000 0.00000 0.00000 4.63088 R5 2.05360 -0.00016 0.00000 0.00379 0.00379 2.05740 R6 2.77992 0.00308 0.00000 -0.00443 -0.00268 2.77725 R7 2.57690 0.00173 0.00000 -0.00227 -0.00238 2.57452 R8 2.05790 -0.00081 0.00000 -0.00420 -0.00420 2.05371 R9 2.56012 0.00032 0.00000 0.00399 0.00587 2.56599 R10 2.51964 -0.00009 0.00000 -0.00005 -0.00005 2.51960 R11 2.81187 0.00324 0.00000 0.00110 0.00028 2.81215 R12 2.81197 0.00339 0.00000 -0.00033 -0.00208 2.80989 R13 2.04194 -0.00004 0.00000 0.00025 0.00025 2.04219 R14 2.04151 -0.00004 0.00000 -0.00073 -0.00073 2.04078 R15 2.51980 0.00176 0.00000 0.00848 0.00848 2.52828 R16 2.81005 0.00050 0.00000 -0.02927 -0.02911 2.78094 R17 2.04373 -0.00047 0.00000 -0.00674 -0.00674 2.03698 R18 2.04490 0.00009 0.00000 -0.00059 -0.00059 2.04431 R19 2.05822 0.00020 0.00000 0.00147 0.00147 2.05969 R20 2.03994 0.00026 0.00000 0.00529 0.00529 2.04523 A1 2.22722 -0.00072 0.00000 -0.12820 -0.12709 2.10014 A2 1.53450 0.00175 0.00000 -0.04598 -0.05775 1.47676 A3 2.10805 -0.00151 0.00000 0.00749 -0.00714 2.10091 A4 1.78322 0.00255 0.00000 -0.11014 -0.11894 1.66428 A5 2.06027 -0.00046 0.00000 -0.00769 -0.00551 2.05476 A6 2.14185 -0.00085 0.00000 -0.01291 -0.01078 2.13107 A7 2.06566 0.00138 0.00000 0.01337 0.00790 2.07356 A8 2.04885 0.00038 0.00000 0.00067 0.00094 2.04979 A9 2.03739 0.00057 0.00000 0.01373 0.01168 2.04906 A10 2.15981 -0.00051 0.00000 -0.00544 -0.00452 2.15529 A11 2.16265 -0.00164 0.00000 -0.02192 -0.01716 2.14549 A12 2.15241 -0.00012 0.00000 -0.02232 -0.01890 2.13352 A13 1.92142 0.00200 0.00000 0.08122 0.06566 1.98708 A14 2.14881 -0.00003 0.00000 -0.00197 -0.00209 2.14672 A15 2.15345 -0.00008 0.00000 0.00256 0.00244 2.15589 A16 1.97995 0.00012 0.00000 0.00058 0.00046 1.98041 A17 2.17064 0.00102 0.00000 -0.01725 -0.01645 2.15418 A18 1.90903 0.00034 0.00000 0.06341 0.05309 1.96211 A19 2.20352 -0.00136 0.00000 -0.04655 -0.04522 2.15829 A20 2.16637 -0.00004 0.00000 -0.01166 -0.01197 2.15440 A21 2.14532 -0.00019 0.00000 0.00001 -0.00030 2.14502 A22 1.97141 0.00023 0.00000 0.01111 0.01079 1.98220 A23 1.71148 -0.00198 0.00000 0.03912 0.03544 1.74692 A24 1.44625 0.00073 0.00000 -0.06037 -0.06287 1.38339 A25 1.81928 0.00005 0.00000 -0.00963 -0.00549 1.81379 A26 2.09287 -0.00036 0.00000 0.00350 0.00061 2.09348 A27 2.09513 0.00120 0.00000 -0.00891 -0.00733 2.08780 A28 2.05318 -0.00050 0.00000 0.01457 0.01592 2.06911 A29 1.11656 0.00309 0.00000 0.00051 0.00245 1.11901 A30 2.02494 -0.00264 0.00000 -0.07076 -0.07847 1.94647 A31 1.64466 -0.00088 0.00000 0.06845 0.07417 1.71883 A32 1.96793 -0.00017 0.00000 0.04723 0.04261 2.01054 A33 2.23277 -0.00026 0.00000 -0.02440 -0.02304 2.20974 A34 2.08142 0.00045 0.00000 -0.02366 -0.02038 2.06104 D1 -1.36930 -0.00403 0.00000 0.27288 0.25972 -1.10958 D2 0.86832 -0.00485 0.00000 0.16765 0.15531 1.02363 D3 0.21931 0.00131 0.00000 -0.22376 -0.22389 -0.00458 D4 -1.86341 0.00147 0.00000 -0.21924 -0.21529 -2.07869 D5 2.38158 0.00183 0.00000 -0.22105 -0.21934 2.16225 D6 2.55050 0.00099 0.00000 -0.41936 -0.42260 2.12791 D7 0.46779 0.00116 0.00000 -0.41484 -0.41400 0.05379 D8 -1.57041 0.00151 0.00000 -0.41665 -0.41804 -1.98845 D9 -2.06280 0.00354 0.00000 -0.16064 -0.15819 -2.22099 D10 -0.24902 0.00552 0.00000 -0.07785 -0.07833 -0.32735 D11 1.94230 0.00432 0.00000 -0.09259 -0.09167 1.85063 D12 -0.39744 0.00128 0.00000 0.09720 0.09674 -0.30069 D13 3.02236 -0.00024 0.00000 0.06540 0.06590 3.08826 D14 2.56166 0.00163 0.00000 0.05340 0.05162 2.61328 D15 -0.30173 0.00011 0.00000 0.02160 0.02078 -0.28095 D16 1.94818 -0.00078 0.00000 0.05761 0.06034 2.00852 D17 -2.82752 -0.00110 0.00000 0.01024 0.00751 -2.82000 D18 -0.00038 0.00004 0.00000 0.04619 0.04579 0.04541 D19 -1.00186 -0.00121 0.00000 0.10283 0.10682 -0.89504 D20 0.50563 -0.00153 0.00000 0.05545 0.05400 0.55962 D21 -2.95042 -0.00038 0.00000 0.09140 0.09227 -2.85815 D22 1.41223 0.00044 0.00000 -0.04854 -0.05463 1.35760 D23 -0.48916 0.00255 0.00000 0.05003 0.05169 -0.43747 D24 2.70297 0.00228 0.00000 0.07001 0.06851 2.77148 D25 -1.43173 -0.00137 0.00000 -0.08391 -0.08868 -1.52041 D26 2.95007 0.00074 0.00000 0.01466 0.01764 2.96770 D27 -0.14099 0.00047 0.00000 0.03464 0.03446 -0.10653 D28 0.19357 -0.00074 0.00000 -0.08999 -0.08695 0.10662 D29 -2.99876 -0.00055 0.00000 -0.06007 -0.05703 -3.05579 D30 2.97923 0.00053 0.00000 0.06214 0.05910 3.03833 D31 -0.21310 0.00072 0.00000 0.09206 0.08902 -0.12408 D32 -1.17168 0.00293 0.00000 0.50502 0.50955 -0.66213 D33 1.96688 0.00247 0.00000 0.37281 0.37653 2.34340 D34 2.28514 0.00208 0.00000 0.38606 0.38821 2.67335 D35 -0.85949 0.00162 0.00000 0.25384 0.25519 -0.60430 D36 -2.97413 -0.00686 0.00000 -0.32054 -0.31563 2.99342 D37 -1.73406 -0.00410 0.00000 -0.32190 -0.32449 -2.05855 D38 1.36184 -0.00388 0.00000 -0.34023 -0.34008 1.02176 D39 -0.14555 -0.00635 0.00000 -0.20248 -0.19501 -0.34056 D40 1.09452 -0.00359 0.00000 -0.20385 -0.20387 0.89065 D41 -2.09276 -0.00337 0.00000 -0.22217 -0.21946 -2.31222 D42 -3.12865 -0.00053 0.00000 -0.04713 -0.04374 3.11080 D43 -0.00157 -0.00023 0.00000 -0.09666 -0.09326 -0.09483 D44 0.01650 0.00000 0.00000 0.10734 0.10393 0.12043 D45 -3.13961 0.00031 0.00000 0.05780 0.05441 -3.08520 D46 1.76055 -0.00152 0.00000 -0.18081 -0.18560 1.57495 D47 0.09862 0.00033 0.00000 -0.19159 -0.19118 -0.09256 D48 -2.73594 -0.00109 0.00000 -0.22259 -0.22496 -2.96090 D49 -1.38415 -0.00198 0.00000 -0.31607 -0.31893 -1.70308 D50 -3.04609 -0.00013 0.00000 -0.32685 -0.32451 2.91259 D51 0.40255 -0.00156 0.00000 -0.35785 -0.35829 0.04425 Item Value Threshold Converged? Maximum Force 0.007273 0.000450 NO RMS Force 0.002047 0.000300 NO Maximum Displacement 1.087111 0.001800 NO RMS Displacement 0.285657 0.001200 NO Predicted change in Energy=-3.060519D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709284 -0.071799 -0.145389 2 8 0 1.340351 -1.457789 -0.281408 3 8 0 1.633048 0.811167 -1.271451 4 6 0 -0.414086 -1.313781 1.501017 5 1 0 -0.285750 -1.999945 2.336503 6 6 0 -0.788277 -1.883916 0.199166 7 1 0 -0.640178 -2.951340 0.058625 8 6 0 -1.415019 0.353433 -0.413431 9 6 0 -2.593232 0.877188 -0.752868 10 1 0 -2.939922 1.832950 -0.386547 11 1 0 -3.284467 0.400428 -1.431948 12 6 0 -0.519391 0.968131 0.603685 13 6 0 -0.354144 2.288959 0.738211 14 1 0 0.273263 2.735283 1.492583 15 1 0 -0.794648 3.008273 0.060835 16 6 0 0.014341 -0.021565 1.553035 17 1 0 0.540368 0.336401 2.437983 18 6 0 -1.008739 -1.017154 -0.822559 19 1 0 -0.974166 -1.244027 -1.880238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.440688 0.000000 3 O 1.432988 2.492793 0.000000 4 C 2.960047 2.505161 4.048795 0.000000 5 H 3.722592 3.129153 4.959986 1.088727 0.000000 6 C 3.104882 2.223419 3.910114 1.469656 2.198683 7 H 3.722009 2.503760 4.592724 2.193903 2.493892 8 C 3.164480 3.300003 3.199442 2.728843 3.791539 9 C 4.447611 4.598637 4.258488 3.824790 4.811089 10 H 5.030044 5.400070 4.768558 4.454735 5.399140 11 H 5.178395 5.115238 4.937248 4.447458 5.381014 12 C 2.570906 3.182313 2.858980 2.454265 3.444810 13 C 3.257554 4.236633 3.189285 3.683097 4.577544 14 H 3.553142 4.676278 3.631958 4.106999 4.842218 15 H 3.974801 4.961961 3.534963 4.571554 5.524480 16 C 2.400000 2.680714 3.360264 1.362380 2.148921 17 H 2.864752 3.354725 3.896056 2.124144 2.480177 18 C 2.956332 2.450556 3.243963 2.416734 3.386482 19 H 3.403634 2.821160 3.375205 3.428038 4.338920 6 7 8 9 10 6 C 0.000000 7 H 1.086775 0.000000 8 C 2.402875 3.427060 0.000000 9 C 3.433354 4.373849 1.333312 0.000000 10 H 4.334481 5.326953 2.124858 1.080679 0.000000 11 H 3.756291 4.521993 2.129418 1.079933 1.806569 12 C 2.893113 3.959031 1.488128 2.479783 2.754531 13 C 4.229885 5.291917 2.489577 3.038080 2.856444 14 H 4.912921 5.935342 3.486602 4.087954 3.830130 15 H 4.894148 5.961614 2.767302 2.904917 2.486712 16 C 2.438341 3.353392 2.459813 3.595050 3.991100 17 H 3.421608 4.226614 3.457511 4.504822 4.725468 18 C 1.357866 2.157173 1.486929 2.470629 3.470255 19 H 2.183559 2.604929 2.213086 2.896875 3.945009 11 12 13 14 15 11 H 0.000000 12 C 3.480191 0.000000 13 C 4.106450 1.337906 0.000000 14 H 5.163514 2.131025 1.077925 0.000000 15 H 3.902365 2.128998 1.081801 1.806893 0.000000 16 C 4.468818 1.471609 2.477548 2.769640 3.472901 17 H 5.441491 2.210615 2.738952 2.592250 3.817329 18 C 2.749515 2.492988 3.714146 4.591753 4.126776 19 H 2.871008 3.357131 4.441023 5.363479 4.677824 16 17 18 19 16 C 0.000000 17 H 1.089943 0.000000 18 C 2.771522 3.855252 0.000000 19 H 3.776099 4.841342 1.082290 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 1.580362 0.652224 -0.115500 2 8 0 1.794903 -0.749587 -0.369430 3 8 0 1.170074 1.525086 -1.175326 4 6 0 0.110661 -1.463779 1.342029 5 1 0 0.493270 -2.111379 2.129144 6 6 0 0.007127 -2.022618 -0.013283 7 1 0 0.569208 -2.928098 -0.226000 8 6 0 -1.452262 -0.172846 -0.484812 9 6 0 -2.738191 -0.131457 -0.834662 10 1 0 -3.440224 0.574133 -0.413759 11 1 0 -3.175849 -0.783316 -1.576140 12 6 0 -0.885334 0.657327 0.612426 13 6 0 -1.260772 1.919058 0.851324 14 1 0 -0.870293 2.511426 1.662835 15 1 0 -1.944491 2.459976 0.210832 16 6 0 -0.011155 -0.117028 1.507869 17 1 0 0.320208 0.343324 2.438594 18 6 0 -0.530040 -1.230524 -0.976527 19 1 0 -0.397627 -1.334435 -2.045648 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4035959 1.1037211 0.9033321 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 350.4756384478 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985536 -0.013659 -0.009553 -0.168642 Ang= -19.51 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) = 0.346354879576E-01 A.U. after 17 cycles NFock= 16 Conv=0.65D-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 0.013323437 -0.006746701 -0.018067811 2 8 0.026546985 -0.002756339 -0.006332339 3 8 0.005427740 0.005169580 0.002771509 4 6 0.002575600 -0.004211663 0.000534684 5 1 0.000481919 -0.000060833 -0.000656717 6 6 -0.001021282 0.005374689 -0.002019758 7 1 -0.001545060 -0.000209218 0.000131085 8 6 0.004156129 -0.003395335 -0.002141368 9 6 -0.001147082 0.003831039 -0.005719660 10 1 -0.000757755 -0.000008335 0.000003104 11 1 -0.000027310 -0.000034563 -0.000294551 12 6 -0.006855903 0.002018339 0.001959219 13 6 0.003619382 0.002253256 -0.001862220 14 1 -0.000961945 0.001051093 0.001354279 15 1 -0.000167114 0.000180982 0.000412719 16 6 -0.018376000 -0.001269503 0.022740615 17 1 -0.001126564 0.003051773 -0.000220243 18 6 -0.020028164 -0.000891429 0.006992814 19 1 -0.004117013 -0.003346831 0.000414636 ------------------------------------------------------------------- Cartesian Forces: Max 0.026546985 RMS 0.007178401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028479780 RMS 0.004217831 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 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00271 0.00484 0.00843 0.00885 0.01066 Eigenvalues --- 0.01636 0.01681 0.01799 0.01908 0.01961 Eigenvalues --- 0.02223 0.02370 0.02572 0.02951 0.03111 Eigenvalues --- 0.04439 0.04490 0.05999 0.07054 0.07241 Eigenvalues --- 0.08559 0.08610 0.09376 0.10265 0.10575 Eigenvalues --- 0.10746 0.10869 0.11423 0.13222 0.15465 Eigenvalues --- 0.17325 0.25789 0.26034 0.26818 0.26864 Eigenvalues --- 0.26919 0.27628 0.27926 0.28015 0.32489 Eigenvalues --- 0.35417 0.37796 0.39579 0.44878 0.52291 Eigenvalues --- 0.58662 0.65051 0.75133 0.762391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D3 D4 D5 D6 D7 1 0.28380 0.27627 0.25809 0.23129 0.22376 D32 D8 D51 A4 D9 1 -0.21478 0.20558 0.20556 0.20305 0.19663 RFO step: Lambda0=7.265181792D-03 Lambda=-1.35491324D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.623 Iteration 1 RMS(Cart)= 0.16189392 RMS(Int)= 0.01244923 Iteration 2 RMS(Cart)= 0.01868118 RMS(Int)= 0.00268612 Iteration 3 RMS(Cart)= 0.00020566 RMS(Int)= 0.00268224 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00268224 Iteration 1 RMS(Cart)= 0.00020446 RMS(Int)= 0.00008799 Iteration 2 RMS(Cart)= 0.00003698 RMS(Int)= 0.00009441 Iteration 3 RMS(Cart)= 0.00000728 RMS(Int)= 0.00009700 Iteration 4 RMS(Cart)= 0.00000144 RMS(Int)= 0.00009755 Iteration 5 RMS(Cart)= 0.00000028 RMS(Int)= 0.00009766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72251 0.00014 0.00000 -0.00768 -0.00484 2.71767 R2 2.70796 0.00072 0.00000 -0.00678 -0.00678 2.70117 R3 4.53534 0.02848 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.02294 0.00000 0.00000 0.00000 4.63088 R5 2.05740 -0.00041 0.00000 -0.00021 -0.00021 2.05718 R6 2.77725 -0.00001 0.00000 0.00870 0.00985 2.78710 R7 2.57452 0.00234 0.00000 0.00550 0.00474 2.57927 R8 2.05371 -0.00002 0.00000 -0.00004 -0.00004 2.05367 R9 2.56599 -0.00420 0.00000 0.00301 0.00522 2.57122 R10 2.51960 0.00473 0.00000 0.00609 0.00609 2.52568 R11 2.81215 0.00410 0.00000 -0.01185 -0.01320 2.79895 R12 2.80989 0.00081 0.00000 -0.01300 -0.01468 2.79521 R13 2.04219 0.00024 0.00000 -0.00085 -0.00085 2.04134 R14 2.04078 0.00022 0.00000 0.00103 0.00103 2.04181 R15 2.52828 0.00374 0.00000 0.00516 0.00516 2.53344 R16 2.78094 0.00586 0.00000 -0.00655 -0.00615 2.77479 R17 2.03698 0.00082 0.00000 0.00008 0.00008 2.03707 R18 2.04431 -0.00007 0.00000 -0.00102 -0.00102 2.04328 R19 2.05969 0.00028 0.00000 -0.00023 -0.00023 2.05946 R20 2.04523 0.00016 0.00000 0.00523 0.00523 2.05046 A1 2.10014 0.00405 0.00000 0.08754 0.07759 2.17773 A2 1.47676 0.00040 0.00000 0.00416 -0.00347 1.47329 A3 2.10091 -0.00146 0.00000 0.14945 0.13928 2.24019 A4 1.66428 0.00168 0.00000 -0.15171 -0.15070 1.51358 A5 2.05476 -0.00045 0.00000 0.00145 0.00387 2.05863 A6 2.13107 -0.00004 0.00000 0.00222 0.00404 2.13511 A7 2.07356 0.00079 0.00000 -0.00565 -0.01015 2.06341 A8 2.04979 -0.00022 0.00000 0.00461 0.00450 2.05429 A9 2.04906 0.00155 0.00000 -0.00381 -0.00469 2.04438 A10 2.15529 -0.00102 0.00000 -0.00073 0.00009 2.15538 A11 2.14549 0.00026 0.00000 -0.00983 -0.00654 2.13895 A12 2.13352 -0.00210 0.00000 -0.01835 -0.01513 2.11838 A13 1.98708 0.00180 0.00000 0.03830 0.03035 2.01743 A14 2.14672 0.00090 0.00000 0.00656 0.00651 2.15323 A15 2.15589 -0.00049 0.00000 -0.00354 -0.00359 2.15231 A16 1.98041 -0.00041 0.00000 -0.00271 -0.00275 1.97765 A17 2.15418 0.00165 0.00000 -0.00158 0.00050 2.15468 A18 1.96211 -0.00243 0.00000 0.01625 0.01223 1.97434 A19 2.15829 0.00086 0.00000 -0.01764 -0.01586 2.14243 A20 2.15440 0.00082 0.00000 0.00015 0.00006 2.15446 A21 2.14502 -0.00007 0.00000 0.00110 0.00101 2.14603 A22 1.98220 -0.00065 0.00000 0.00005 -0.00004 1.98216 A23 1.74692 0.00001 0.00000 0.05962 0.05492 1.80184 A24 1.38339 0.00045 0.00000 -0.09346 -0.09105 1.29234 A25 1.81379 -0.00073 0.00000 0.01234 0.01308 1.82687 A26 2.09348 -0.00052 0.00000 0.00808 0.00651 2.09999 A27 2.08780 0.00077 0.00000 -0.00165 -0.00028 2.08752 A28 2.06911 -0.00022 0.00000 -0.00184 -0.00170 2.06740 A29 1.11901 0.00506 0.00000 0.09512 0.09644 1.21545 A30 1.94647 -0.00062 0.00000 -0.05272 -0.06062 1.88585 A31 1.71883 -0.00245 0.00000 -0.00033 0.00250 1.72133 A32 2.01054 0.00067 0.00000 0.02496 0.02502 2.03556 A33 2.20974 -0.00043 0.00000 -0.00025 -0.00088 2.20886 A34 2.06104 -0.00035 0.00000 -0.02701 -0.02701 2.03404 D1 -1.10958 -0.00595 0.00000 -0.11301 -0.11857 -1.22815 D2 1.02363 -0.00639 0.00000 0.08949 0.08205 1.10568 D3 -0.00458 -0.00053 0.00000 -0.20682 -0.21244 -0.21701 D4 -2.07869 -0.00004 0.00000 -0.19879 -0.20083 -2.27953 D5 2.16225 0.00004 0.00000 -0.17884 -0.18207 1.98018 D6 2.12791 0.00415 0.00000 -0.06179 -0.06209 2.06581 D7 0.05379 0.00464 0.00000 -0.05376 -0.05049 0.00330 D8 -1.98845 0.00472 0.00000 -0.03381 -0.03173 -2.02018 D9 -2.22099 0.00335 0.00000 -0.05998 -0.05706 -2.27804 D10 -0.32735 0.00563 0.00000 0.01261 0.01193 -0.31541 D11 1.85063 0.00351 0.00000 -0.04313 -0.04278 1.80785 D12 -0.30069 0.00066 0.00000 0.07361 0.07239 -0.22830 D13 3.08826 -0.00052 0.00000 0.07345 0.07278 -3.12215 D14 2.61328 0.00203 0.00000 0.06458 0.06269 2.67597 D15 -0.28095 0.00084 0.00000 0.06442 0.06307 -0.21788 D16 2.00852 -0.00067 0.00000 0.10375 0.10313 2.11165 D17 -2.82000 -0.00019 0.00000 0.02963 0.02856 -2.79144 D18 0.04541 -0.00011 0.00000 0.04824 0.04768 0.09309 D19 -0.89504 -0.00205 0.00000 0.11336 0.11342 -0.78162 D20 0.55962 -0.00157 0.00000 0.03924 0.03885 0.59848 D21 -2.85815 -0.00149 0.00000 0.05785 0.05798 -2.80018 D22 1.35760 0.00127 0.00000 -0.06507 -0.06866 1.28894 D23 -0.43747 0.00037 0.00000 -0.02891 -0.02910 -0.46657 D24 2.77148 0.00233 0.00000 0.01347 0.01213 2.78362 D25 -1.52041 -0.00015 0.00000 -0.06603 -0.06886 -1.58927 D26 2.96770 -0.00105 0.00000 -0.02986 -0.02930 2.93840 D27 -0.10653 0.00091 0.00000 0.01251 0.01193 -0.09460 D28 0.10662 -0.00025 0.00000 -0.05874 -0.05814 0.04848 D29 -3.05579 -0.00013 0.00000 -0.03926 -0.03866 -3.09445 D30 3.03833 -0.00032 0.00000 0.00704 0.00644 3.04477 D31 -0.12408 -0.00020 0.00000 0.02652 0.02592 -0.09816 D32 -0.66213 0.00054 0.00000 0.26717 0.26737 -0.39476 D33 2.34340 0.00128 0.00000 0.24246 0.24320 2.58660 D34 2.67335 0.00102 0.00000 0.21214 0.21098 2.88433 D35 -0.60430 0.00175 0.00000 0.18743 0.18681 -0.41750 D36 2.99342 -0.00661 0.00000 -0.24571 -0.24348 2.74994 D37 -2.05855 -0.00093 0.00000 -0.15056 -0.15238 -2.21093 D38 1.02176 -0.00272 0.00000 -0.18823 -0.18857 0.83319 D39 -0.34056 -0.00679 0.00000 -0.19010 -0.18682 -0.52739 D40 0.89065 -0.00111 0.00000 -0.09495 -0.09573 0.79493 D41 -2.31222 -0.00290 0.00000 -0.13262 -0.13191 -2.44413 D42 3.11080 -0.00111 0.00000 -0.04976 -0.04948 3.06132 D43 -0.09483 0.00063 0.00000 -0.02328 -0.02300 -0.11784 D44 0.12043 -0.00169 0.00000 -0.02507 -0.02534 0.09509 D45 -3.08520 0.00005 0.00000 0.00141 0.00114 -3.08406 D46 1.57495 0.00045 0.00000 -0.14794 -0.15152 1.42342 D47 -0.09256 0.00011 0.00000 -0.16375 -0.16374 -0.25630 D48 -2.96090 -0.00013 0.00000 -0.18217 -0.18285 3.13944 D49 -1.70308 0.00125 0.00000 -0.17125 -0.17403 -1.87712 D50 2.91259 0.00092 0.00000 -0.18705 -0.18625 2.72634 D51 0.04425 0.00068 0.00000 -0.20547 -0.20536 -0.16110 Item Value Threshold Converged? Maximum Force 0.007411 0.000450 NO RMS Force 0.002108 0.000300 NO Maximum Displacement 0.513458 0.001800 NO RMS Displacement 0.173573 0.001200 NO Predicted change in Energy=-2.247543D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.506568 0.015137 -0.368881 2 8 0 1.376499 -1.416701 -0.335256 3 8 0 1.370680 0.818740 -1.543161 4 6 0 -0.369448 -1.330927 1.578385 5 1 0 -0.199742 -2.001835 2.418720 6 6 0 -0.830822 -1.918654 0.306790 7 1 0 -0.772208 -2.998422 0.198621 8 6 0 -1.337018 0.335936 -0.403103 9 6 0 -2.409829 0.945946 -0.916217 10 1 0 -2.723845 1.938393 -0.627524 11 1 0 -3.048588 0.495441 -1.662183 12 6 0 -0.506485 0.945521 0.661041 13 6 0 -0.457732 2.264493 0.896089 14 1 0 0.090058 2.702140 1.714875 15 1 0 -0.939071 2.993694 0.259143 16 6 0 0.088743 -0.045297 1.566609 17 1 0 0.719253 0.309066 2.381834 18 6 0 -1.015285 -1.068160 -0.739130 19 1 0 -1.043091 -1.333612 -1.790849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.438127 0.000000 3 O 1.429398 2.540918 0.000000 4 C 3.020458 2.591854 4.170511 0.000000 5 H 3.840624 3.226655 5.110614 1.088614 0.000000 6 C 3.107969 2.352965 3.970171 1.474870 2.205772 7 H 3.820525 2.720994 4.711316 2.201477 2.499949 8 C 2.861829 3.231024 2.977325 2.764221 3.836829 9 C 4.062530 4.500655 3.834252 3.945928 4.969477 10 H 4.654267 5.306119 4.342482 4.593221 5.583556 11 H 4.759492 4.999842 4.432676 4.584178 5.568310 12 C 2.445146 3.180932 2.897988 2.458153 3.445350 13 C 3.243181 4.293228 3.373905 3.660651 4.537237 14 H 3.683548 4.777323 3.975172 4.061454 4.765161 15 H 3.904787 5.016648 3.648791 4.557106 5.492330 16 C 2.400000 2.675099 3.472836 1.364889 2.153453 17 H 2.876229 3.285243 4.011198 2.126118 2.487203 18 C 2.769541 2.450556 3.146377 2.420129 3.392473 19 H 3.215879 2.824902 3.243495 3.435919 4.344909 6 7 8 9 10 6 C 0.000000 7 H 1.086754 0.000000 8 C 2.417305 3.434971 0.000000 9 C 3.492126 4.413921 1.336533 0.000000 10 H 4.396964 5.372480 2.131085 1.080232 0.000000 11 H 3.824029 4.566352 2.130773 1.080478 1.805017 12 C 2.904167 3.979840 1.481142 2.471934 2.750069 13 C 4.240895 5.318235 2.486036 2.972154 2.750092 14 H 4.917566 5.961454 3.481565 4.031910 3.740079 15 H 4.913772 5.994744 2.767780 2.781703 2.255051 16 C 2.437665 3.366537 2.461280 3.659214 4.081654 17 H 3.416325 4.234425 3.461913 4.590633 4.854469 18 C 1.360630 2.159716 1.479160 2.456163 3.459913 19 H 2.188018 2.608248 2.190805 2.798095 3.858015 11 12 13 14 15 11 H 0.000000 12 C 3.473071 0.000000 13 C 4.048065 1.340639 0.000000 14 H 5.111275 2.133575 1.077970 0.000000 15 H 3.792469 2.131587 1.081259 1.806451 0.000000 16 C 4.534351 1.468356 2.466447 2.751435 3.464294 17 H 5.530410 2.206499 2.723311 2.562717 3.803036 18 C 2.726022 2.504849 3.753849 4.632395 4.183422 19 H 2.717353 3.390303 4.528647 5.464560 4.789453 16 17 18 19 16 C 0.000000 17 H 1.089820 0.000000 18 C 2.753463 3.826982 0.000000 19 H 3.770057 4.818250 1.085058 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 1.186518 1.044890 -0.060218 2 8 0 1.979705 -0.121861 -0.339063 3 8 0 0.600785 1.889060 -1.053934 4 6 0 0.526868 -1.621142 1.196882 5 1 0 1.062485 -2.254211 1.902163 6 6 0 0.559078 -1.994369 -0.229619 7 1 0 1.282069 -2.744258 -0.539431 8 6 0 -1.231842 -0.403517 -0.553902 9 6 0 -2.440282 -0.445159 -1.123339 10 1 0 -3.311426 0.037126 -0.704517 11 1 0 -2.642454 -0.963860 -2.049356 12 6 0 -0.985696 0.263260 0.745560 13 6 0 -1.776957 1.223224 1.245247 14 1 0 -1.639127 1.658051 2.221950 15 1 0 -2.596088 1.658679 0.689797 16 6 0 0.080664 -0.374476 1.528016 17 1 0 0.335174 0.047952 2.499863 18 6 0 -0.096360 -1.178774 -1.099402 19 1 0 0.068320 -1.109590 -2.169657 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3276995 1.1462532 0.9643991 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 351.1262846717 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987153 -0.077127 0.011404 -0.139466 Ang= -18.39 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) = 0.347700585430E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-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 0.023678225 -0.008759672 -0.020046151 2 8 0.021033989 0.003893060 -0.008397418 3 8 0.003502573 0.002151695 0.002016733 4 6 0.004089594 -0.001736492 -0.007074916 5 1 0.000739396 0.000221105 -0.001534029 6 6 0.001631227 0.009651190 -0.001184142 7 1 -0.000993644 0.000830495 0.000273477 8 6 -0.002008755 0.001080404 -0.006476890 9 6 -0.001719627 0.001541909 -0.004541585 10 1 -0.000381636 0.000357053 -0.000408140 11 1 -0.000148658 -0.000044436 -0.000224880 12 6 -0.007174844 0.003290419 0.006101325 13 6 0.003705299 0.002612052 -0.001337841 14 1 -0.000074515 0.000708642 0.000743213 15 1 -0.000172572 0.000467458 0.000418603 16 6 -0.019303358 -0.006682145 0.030644232 17 1 -0.001608239 0.002760654 0.000918844 18 6 -0.021478647 -0.007639313 0.008790910 19 1 -0.003315809 -0.004704077 0.001318657 ------------------------------------------------------------------- Cartesian Forces: Max 0.030644232 RMS 0.008331106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033389257 RMS 0.004994011 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 --- 0.00017 0.00425 0.00876 0.00930 0.01495 Eigenvalues --- 0.01649 0.01685 0.01826 0.01906 0.01961 Eigenvalues --- 0.02217 0.02372 0.02752 0.03003 0.03159 Eigenvalues --- 0.04442 0.04498 0.05960 0.07140 0.07295 Eigenvalues --- 0.08561 0.08610 0.09406 0.10259 0.10555 Eigenvalues --- 0.10747 0.10869 0.11797 0.13650 0.15544 Eigenvalues --- 0.17374 0.25878 0.26054 0.26832 0.26870 Eigenvalues --- 0.26924 0.27629 0.27926 0.28018 0.32920 Eigenvalues --- 0.35612 0.37676 0.39984 0.44260 0.52268 Eigenvalues --- 0.58876 0.64971 0.75199 0.762731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D32 D33 D38 D36 D34 1 0.33287 0.30346 -0.27413 -0.26548 0.26143 D35 D37 D41 D8 D39 1 0.23202 -0.22725 -0.20150 -0.19508 -0.19285 RFO step: Lambda0=3.944450115D-03 Lambda=-1.54863124D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17645383 RMS(Int)= 0.04124687 Iteration 2 RMS(Cart)= 0.05203379 RMS(Int)= 0.00516507 Iteration 3 RMS(Cart)= 0.00268171 RMS(Int)= 0.00429607 Iteration 4 RMS(Cart)= 0.00001128 RMS(Int)= 0.00429606 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00429606 Iteration 1 RMS(Cart)= 0.00027829 RMS(Int)= 0.00008860 Iteration 2 RMS(Cart)= 0.00003429 RMS(Int)= 0.00009417 Iteration 3 RMS(Cart)= 0.00000703 RMS(Int)= 0.00009641 Iteration 4 RMS(Cart)= 0.00000146 RMS(Int)= 0.00009691 Iteration 5 RMS(Cart)= 0.00000030 RMS(Int)= 0.00009701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71767 -0.00542 0.00000 -0.01492 -0.01260 2.70507 R2 2.70117 -0.00078 0.00000 -0.01094 -0.01094 2.69023 R3 4.53534 0.03339 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.02328 0.00000 0.00000 0.00000 4.63088 R5 2.05718 -0.00121 0.00000 -0.00212 -0.00212 2.05506 R6 2.78710 -0.00513 0.00000 0.00239 0.00430 2.79140 R7 2.57927 -0.00270 0.00000 0.00645 0.00528 2.58455 R8 2.05367 -0.00091 0.00000 -0.00002 -0.00002 2.05365 R9 2.57122 -0.00913 0.00000 -0.01306 -0.00929 2.56193 R10 2.52568 0.00464 0.00000 -0.00285 -0.00285 2.52284 R11 2.79895 0.01082 0.00000 0.00549 0.00470 2.80365 R12 2.79521 0.00555 0.00000 0.01565 0.01501 2.81022 R13 2.04134 0.00033 0.00000 0.00015 0.00015 2.04149 R14 2.04181 0.00026 0.00000 0.00002 0.00002 2.04183 R15 2.53344 0.00382 0.00000 -0.00509 -0.00509 2.52835 R16 2.77479 0.00821 0.00000 0.01149 0.01208 2.78687 R17 2.03707 0.00081 0.00000 0.00329 0.00329 2.04036 R18 2.04328 0.00015 0.00000 0.00099 0.00099 2.04428 R19 2.05946 0.00065 0.00000 -0.00112 -0.00112 2.05834 R20 2.05046 -0.00004 0.00000 -0.00386 -0.00386 2.04660 A1 2.17773 0.00101 0.00000 0.03842 0.04398 2.22170 A2 1.47329 -0.00114 0.00000 0.14395 0.12946 1.60275 A3 2.24019 -0.00207 0.00000 -0.03130 -0.04428 2.19591 A4 1.51358 0.00785 0.00000 0.12824 0.11819 1.63177 A5 2.05863 -0.00178 0.00000 -0.00739 -0.00452 2.05411 A6 2.13511 -0.00181 0.00000 -0.00356 -0.00113 2.13398 A7 2.06341 0.00393 0.00000 0.01934 0.01296 2.07637 A8 2.05429 -0.00146 0.00000 0.00151 0.00003 2.05432 A9 2.04438 0.00338 0.00000 -0.00156 -0.00055 2.04383 A10 2.15538 -0.00152 0.00000 0.00102 0.00106 2.15644 A11 2.13895 0.00284 0.00000 -0.00405 -0.00004 2.13892 A12 2.11838 -0.00203 0.00000 0.00592 0.00976 2.12814 A13 2.01743 -0.00097 0.00000 -0.01108 -0.02127 1.99615 A14 2.15323 0.00069 0.00000 -0.00171 -0.00175 2.15148 A15 2.15231 -0.00029 0.00000 0.00010 0.00006 2.15237 A16 1.97765 -0.00040 0.00000 0.00159 0.00156 1.97921 A17 2.15468 0.00276 0.00000 0.00376 0.00496 2.15964 A18 1.97434 -0.00303 0.00000 -0.01688 -0.02040 1.95395 A19 2.14243 0.00034 0.00000 0.02227 0.02295 2.16538 A20 2.15446 0.00026 0.00000 0.00563 0.00560 2.16005 A21 2.14603 0.00043 0.00000 -0.00207 -0.00210 2.14393 A22 1.98216 -0.00066 0.00000 -0.00311 -0.00314 1.97902 A23 1.80184 -0.00314 0.00000 -0.04490 -0.05120 1.75064 A24 1.29234 0.00548 0.00000 0.03324 0.03331 1.32565 A25 1.82687 -0.00210 0.00000 0.02041 0.02520 1.85208 A26 2.09999 -0.00192 0.00000 0.00384 0.00045 2.10044 A27 2.08752 0.00150 0.00000 0.00865 0.01171 2.09924 A28 2.06740 0.00037 0.00000 -0.01462 -0.01401 2.05339 A29 1.21545 0.00257 0.00000 -0.01124 -0.01178 1.20367 A30 1.88585 0.00057 0.00000 0.06042 0.05313 1.93898 A31 1.72133 -0.00229 0.00000 -0.07136 -0.06516 1.65617 A32 2.03556 0.00018 0.00000 -0.01645 -0.01753 2.01803 A33 2.20886 -0.00173 0.00000 0.01222 0.01159 2.22045 A34 2.03404 0.00142 0.00000 0.00757 0.00884 2.04288 D1 -1.22815 -0.00524 0.00000 -0.23450 -0.25070 -1.47885 D2 1.10568 -0.00844 0.00000 -0.13090 -0.14994 0.95574 D3 -0.21701 0.00302 0.00000 0.23995 0.24016 0.02314 D4 -2.27953 0.00378 0.00000 0.22324 0.22683 -2.05270 D5 1.98018 0.00217 0.00000 0.23744 0.23982 2.21999 D6 2.06581 0.00218 0.00000 0.41434 0.40799 2.47381 D7 0.00330 0.00295 0.00000 0.39763 0.39466 0.39796 D8 -2.02018 0.00133 0.00000 0.41183 0.40765 -1.61253 D9 -2.27804 0.00314 0.00000 0.20450 0.20546 -2.07258 D10 -0.31541 0.00370 0.00000 0.16829 0.16936 -0.14605 D11 1.80785 0.00441 0.00000 0.16566 0.16632 1.97417 D12 -0.22830 -0.00020 0.00000 -0.09166 -0.09333 -0.32163 D13 -3.12215 -0.00164 0.00000 -0.09583 -0.09572 3.06532 D14 2.67597 0.00103 0.00000 -0.05459 -0.05794 2.61803 D15 -0.21788 -0.00041 0.00000 -0.05877 -0.06033 -0.27821 D16 2.11165 -0.00401 0.00000 -0.04618 -0.04451 2.06713 D17 -2.79144 0.00039 0.00000 -0.03167 -0.03419 -2.82563 D18 0.09309 0.00018 0.00000 -0.04329 -0.04440 0.04869 D19 -0.78162 -0.00536 0.00000 -0.08461 -0.08124 -0.86286 D20 0.59848 -0.00095 0.00000 -0.07010 -0.07091 0.52756 D21 -2.80018 -0.00116 0.00000 -0.08173 -0.08112 -2.88130 D22 1.28894 0.00187 0.00000 0.11745 0.10899 1.39794 D23 -0.46657 0.00013 0.00000 0.04800 0.04802 -0.41855 D24 2.78362 0.00158 0.00000 0.00958 0.00676 2.79038 D25 -1.58927 0.00027 0.00000 0.11296 0.10663 -1.48264 D26 2.93840 -0.00147 0.00000 0.04352 0.04566 2.98406 D27 -0.09460 -0.00002 0.00000 0.00510 0.00440 -0.09020 D28 0.04848 0.00090 0.00000 0.05903 0.05922 0.10770 D29 -3.09445 0.00066 0.00000 0.04191 0.04210 -3.05236 D30 3.04477 -0.00053 0.00000 -0.02081 -0.02100 3.02377 D31 -0.09816 -0.00077 0.00000 -0.03793 -0.03812 -0.13628 D32 -0.39476 -0.00001 0.00000 -0.34336 -0.34370 -0.73845 D33 2.58660 0.00042 0.00000 -0.27946 -0.27866 2.30794 D34 2.88433 0.00145 0.00000 -0.26910 -0.27132 2.61301 D35 -0.41750 0.00188 0.00000 -0.20520 -0.20629 -0.62378 D36 2.74994 -0.00443 0.00000 0.15715 0.16040 2.91034 D37 -2.21093 -0.00122 0.00000 0.16719 0.16482 -2.04612 D38 0.83319 -0.00271 0.00000 0.20216 0.20209 1.03528 D39 -0.52739 -0.00545 0.00000 0.08302 0.08770 -0.43968 D40 0.79493 -0.00224 0.00000 0.09305 0.09212 0.88705 D41 -2.44413 -0.00373 0.00000 0.12802 0.12940 -2.31474 D42 3.06132 -0.00028 0.00000 0.03016 0.03141 3.09272 D43 -0.11784 0.00040 0.00000 0.04583 0.04708 -0.07076 D44 0.09509 -0.00048 0.00000 -0.03608 -0.03733 0.05776 D45 -3.08406 0.00020 0.00000 -0.02041 -0.02166 -3.10572 D46 1.42342 0.00151 0.00000 0.16709 0.15978 1.58320 D47 -0.25630 0.00174 0.00000 0.20241 0.20146 -0.05485 D48 3.13944 0.00178 0.00000 0.21057 0.20773 -2.93602 D49 -1.87712 0.00219 0.00000 0.22857 0.22316 -1.65396 D50 2.72634 0.00242 0.00000 0.26389 0.26484 2.99118 D51 -0.16110 0.00246 0.00000 0.27205 0.27110 0.11000 Item Value Threshold Converged? Maximum Force 0.010615 0.000450 NO RMS Force 0.002860 0.000300 NO Maximum Displacement 0.920657 0.001800 NO RMS Displacement 0.220919 0.001200 NO Predicted change in Energy=-8.988611D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.623504 -0.036780 -0.178057 2 8 0 1.364953 -1.412692 -0.476542 3 8 0 1.857871 1.017725 -1.105282 4 6 0 -0.435879 -1.329689 1.522588 5 1 0 -0.323021 -2.008711 2.364510 6 6 0 -0.809603 -1.911078 0.217111 7 1 0 -0.657432 -2.977956 0.077014 8 6 0 -1.426348 0.331718 -0.401563 9 6 0 -2.612701 0.851728 -0.724756 10 1 0 -2.961129 1.806280 -0.358015 11 1 0 -3.311375 0.367213 -1.391508 12 6 0 -0.527302 0.955931 0.600050 13 6 0 -0.302012 2.272464 0.678054 14 1 0 0.317782 2.731435 1.433683 15 1 0 -0.712512 2.980763 -0.029094 16 6 0 -0.017875 -0.028421 1.572887 17 1 0 0.487711 0.352106 2.459451 18 6 0 -1.036082 -1.046240 -0.802070 19 1 0 -1.019913 -1.264898 -1.862658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.431459 0.000000 3 O 1.423606 2.558360 0.000000 4 C 2.967299 2.691915 4.204443 0.000000 5 H 3.760600 3.357986 5.094611 1.087493 0.000000 6 C 3.096637 2.336288 4.176366 1.477144 2.204000 7 H 3.730717 2.616586 4.867242 2.203533 2.506772 8 C 3.080153 3.292408 3.428108 2.728307 3.787624 9 C 4.362770 4.583770 4.489808 3.814143 4.792526 10 H 4.944504 5.393590 4.939939 4.443856 5.378281 11 H 5.097912 5.086578 5.217873 4.431694 5.355646 12 C 2.493369 3.217150 2.932751 2.466473 3.456031 13 C 3.126204 4.206215 3.069162 3.702251 4.601416 14 H 3.459137 4.681806 3.428559 4.131420 4.872992 15 H 3.818995 4.880421 3.408602 4.589579 5.547602 16 C 2.400000 2.833475 3.432992 1.367682 2.154374 17 H 2.897880 3.536117 3.876559 2.135220 2.497951 18 C 2.912353 2.450556 3.567471 2.417565 3.385562 19 H 3.366572 2.762381 3.750417 3.435867 4.348317 6 7 8 9 10 6 C 0.000000 7 H 1.086744 0.000000 8 C 2.406920 3.431356 0.000000 9 C 3.430943 4.374059 1.335027 0.000000 10 H 4.333426 5.327775 2.128799 1.080310 0.000000 11 H 3.746615 4.515543 2.129455 1.080490 1.806016 12 C 2.906213 3.970638 1.483630 2.472825 2.750364 13 C 4.239356 5.296649 2.489217 3.053793 2.891655 14 H 4.929906 5.948844 3.488375 4.096326 3.849331 15 H 4.898995 5.959918 2.768706 2.937252 2.558101 16 C 2.451400 3.368446 2.451928 3.575884 3.969541 17 H 3.439930 4.251668 3.442302 4.472287 4.684788 18 C 1.355716 2.155850 1.487105 2.468601 3.469850 19 H 2.187971 2.613099 2.202083 2.883037 3.932481 11 12 13 14 15 11 H 0.000000 12 C 3.473321 0.000000 13 C 4.119385 1.337946 0.000000 14 H 5.171270 2.135772 1.079710 0.000000 15 H 3.929491 2.128396 1.081784 1.806485 0.000000 16 C 4.448742 1.474746 2.485062 2.783675 3.479088 17 H 5.409545 2.202777 2.735838 2.596590 3.813558 18 C 2.742671 2.496695 3.707212 4.593731 4.113264 19 H 2.852467 3.352563 4.414015 5.350324 4.634877 16 17 18 19 16 C 0.000000 17 H 1.089226 0.000000 18 C 2.777251 3.861973 0.000000 19 H 3.786281 4.854715 1.083014 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 1.587034 0.363108 -0.102582 2 8 0 1.670167 -1.004448 -0.517254 3 8 0 1.617154 1.519444 -0.932423 4 6 0 -0.199858 -1.505861 1.353039 5 1 0 0.024552 -2.211735 2.149294 6 6 0 -0.361800 -2.041751 -0.013911 7 1 0 0.040592 -3.029966 -0.220125 8 6 0 -1.449734 0.047268 -0.509556 9 6 0 -2.706379 0.310226 -0.875608 10 1 0 -3.284862 1.125304 -0.465637 11 1 0 -3.238857 -0.260750 -1.622544 12 6 0 -0.772008 0.770288 0.594566 13 6 0 -0.862491 2.091767 0.783258 14 1 0 -0.405221 2.612362 1.611303 15 1 0 -1.389660 2.746785 0.102596 16 6 0 -0.098191 -0.153027 1.526412 17 1 0 0.259688 0.254212 2.471131 18 6 0 -0.730687 -1.166099 -0.980928 19 1 0 -0.610447 -1.282774 -2.050905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3760662 1.1148592 0.8829800 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 348.9334814476 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.972776 0.061189 -0.008155 0.223374 Ang= 26.80 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) = 0.278268425359E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-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 0.023250505 -0.006022429 -0.013139305 2 8 0.015535785 0.001618224 -0.005988924 3 8 0.001901555 0.001601501 0.000494410 4 6 0.005094827 0.001347831 -0.005407080 5 1 0.001233439 0.000155975 -0.000995751 6 6 0.002984036 0.008973523 0.002242102 7 1 -0.001626449 0.000349399 0.000635328 8 6 -0.001137898 -0.002903175 -0.002674404 9 6 0.000080994 0.002816833 -0.006034540 10 1 -0.000297248 0.000175533 0.000000500 11 1 -0.000109580 0.000009715 -0.000129258 12 6 -0.003512164 0.000849383 0.002289580 13 6 -0.000326242 0.002972984 0.001209180 14 1 -0.000145951 0.000298435 0.000121355 15 1 0.000154730 0.000347335 -0.000107573 16 6 -0.021232252 -0.009095816 0.020520174 17 1 -0.000315091 0.001485209 0.000045246 18 6 -0.017625034 -0.000216884 0.005929734 19 1 -0.003907964 -0.004763574 0.000989224 ------------------------------------------------------------------- Cartesian Forces: Max 0.023250505 RMS 0.006786249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027077065 RMS 0.003940720 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 --- 0.00249 0.00495 0.00892 0.00925 0.01464 Eigenvalues --- 0.01642 0.01682 0.01821 0.01908 0.01961 Eigenvalues --- 0.02224 0.02366 0.02761 0.03002 0.03212 Eigenvalues --- 0.04440 0.04497 0.06003 0.07160 0.07385 Eigenvalues --- 0.08560 0.08612 0.09426 0.10274 0.10612 Eigenvalues --- 0.10747 0.10872 0.11445 0.13248 0.15505 Eigenvalues --- 0.17370 0.25809 0.26037 0.26818 0.26863 Eigenvalues --- 0.26919 0.27643 0.27926 0.28020 0.32972 Eigenvalues --- 0.35519 0.37794 0.39561 0.45261 0.52318 Eigenvalues --- 0.58803 0.65224 0.75124 0.763221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D36 D32 D33 D38 D39 1 0.33347 -0.32310 -0.28845 0.28793 0.25047 D37 D34 D10 D35 D41 1 0.24932 -0.24241 -0.21121 -0.20776 0.20494 RFO step: Lambda0=1.236647017D-02 Lambda=-7.55473784D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17363360 RMS(Int)= 0.04263845 Iteration 2 RMS(Cart)= 0.07876953 RMS(Int)= 0.00375350 Iteration 3 RMS(Cart)= 0.00321739 RMS(Int)= 0.00334917 Iteration 4 RMS(Cart)= 0.00000412 RMS(Int)= 0.00334916 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00334916 Iteration 1 RMS(Cart)= 0.00013430 RMS(Int)= 0.00004515 Iteration 2 RMS(Cart)= 0.00002115 RMS(Int)= 0.00004852 Iteration 3 RMS(Cart)= 0.00000427 RMS(Int)= 0.00004998 Iteration 4 RMS(Cart)= 0.00000089 RMS(Int)= 0.00005031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70507 -0.00174 0.00000 0.01698 0.01794 2.72300 R2 2.69023 0.00118 0.00000 0.00105 0.00105 2.69128 R3 4.53534 0.02708 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01846 0.00000 0.00000 0.00000 4.63088 R5 2.05506 -0.00074 0.00000 -0.00203 -0.00203 2.05303 R6 2.79140 -0.00585 0.00000 -0.00065 0.00141 2.79280 R7 2.58455 -0.00656 0.00000 -0.01158 -0.01138 2.57316 R8 2.05365 -0.00065 0.00000 0.00264 0.00264 2.05629 R9 2.56193 -0.00495 0.00000 0.00344 0.00501 2.56694 R10 2.52284 0.00295 0.00000 0.00075 0.00075 2.52358 R11 2.80365 0.00572 0.00000 -0.00831 -0.01043 2.79322 R12 2.81022 0.00024 0.00000 -0.01608 -0.01826 2.79196 R13 2.04149 0.00025 0.00000 0.00053 0.00053 2.04202 R14 2.04183 0.00015 0.00000 -0.00025 -0.00025 2.04158 R15 2.52835 0.00358 0.00000 -0.00253 -0.00253 2.52582 R16 2.78687 0.00609 0.00000 0.02135 0.01962 2.80649 R17 2.04036 0.00013 0.00000 -0.00121 -0.00121 2.03914 R18 2.04428 0.00024 0.00000 0.00270 0.00270 2.04697 R19 2.05834 0.00041 0.00000 0.00163 0.00163 2.05997 R20 2.04660 -0.00007 0.00000 -0.00483 -0.00483 2.04177 A1 2.22170 0.00162 0.00000 0.05335 0.05451 2.27621 A2 1.60275 -0.00331 0.00000 0.00907 0.00919 1.61194 A3 2.19591 -0.00077 0.00000 -0.04971 -0.05280 2.14310 A4 1.63177 0.00493 0.00000 0.03547 0.03460 1.66637 A5 2.05411 -0.00093 0.00000 0.00813 0.01048 2.06459 A6 2.13398 -0.00135 0.00000 0.01066 0.01321 2.14720 A7 2.07637 0.00258 0.00000 -0.01236 -0.01785 2.05851 A8 2.05432 -0.00147 0.00000 -0.00701 -0.00530 2.04902 A9 2.04383 0.00292 0.00000 0.00063 -0.00307 2.04076 A10 2.15644 -0.00111 0.00000 0.00039 0.00183 2.15827 A11 2.13892 0.00149 0.00000 0.00079 0.00632 2.14524 A12 2.12814 -0.00088 0.00000 0.02558 0.02772 2.15586 A13 1.99615 -0.00072 0.00000 -0.04795 -0.06203 1.93412 A14 2.15148 0.00027 0.00000 -0.00337 -0.00347 2.14801 A15 2.15237 -0.00007 0.00000 -0.00056 -0.00066 2.15171 A16 1.97921 -0.00020 0.00000 0.00353 0.00343 1.98264 A17 2.15964 0.00098 0.00000 0.01227 0.01576 2.17540 A18 1.95395 -0.00159 0.00000 -0.04178 -0.05220 1.90175 A19 2.16538 0.00062 0.00000 0.03707 0.04063 2.20601 A20 2.16005 0.00015 0.00000 0.00969 0.00966 2.16972 A21 2.14393 0.00021 0.00000 -0.00640 -0.00642 2.13750 A22 1.97902 -0.00036 0.00000 -0.00306 -0.00308 1.97594 A23 1.75064 -0.00210 0.00000 -0.10268 -0.10342 1.64722 A24 1.32565 0.00430 0.00000 0.05960 0.05653 1.38219 A25 1.85208 -0.00184 0.00000 0.06374 0.06664 1.91871 A26 2.10044 -0.00098 0.00000 0.01545 0.01219 2.11263 A27 2.09924 0.00063 0.00000 0.00617 0.00942 2.10866 A28 2.05339 0.00029 0.00000 -0.02538 -0.02501 2.02839 A29 1.20367 0.00033 0.00000 -0.13467 -0.13060 1.07307 A30 1.93898 0.00151 0.00000 0.11991 0.10897 2.04794 A31 1.65617 -0.00132 0.00000 -0.01301 -0.00997 1.64620 A32 2.01803 -0.00005 0.00000 -0.02874 -0.02852 1.98951 A33 2.22045 -0.00157 0.00000 0.00572 0.00415 2.22459 A34 2.04288 0.00155 0.00000 0.02529 0.02598 2.06886 D1 -1.47885 -0.00254 0.00000 -0.02916 -0.03282 -1.51167 D2 0.95574 -0.00622 0.00000 -0.04605 -0.05307 0.90266 D3 0.02314 0.00310 0.00000 0.14184 0.14021 0.16336 D4 -2.05270 0.00342 0.00000 0.10271 0.10782 -1.94488 D5 2.21999 0.00199 0.00000 0.12631 0.12593 2.34592 D6 2.47381 0.00101 0.00000 0.18876 0.18501 2.65882 D7 0.39796 0.00134 0.00000 0.14963 0.15262 0.55058 D8 -1.61253 -0.00010 0.00000 0.17322 0.17073 -1.44180 D9 -2.07258 0.00280 0.00000 0.00144 0.00906 -2.06352 D10 -0.14605 0.00243 0.00000 -0.09849 -0.10431 -0.25036 D11 1.97417 0.00401 0.00000 -0.03628 -0.03700 1.93718 D12 -0.32163 0.00019 0.00000 -0.09362 -0.09329 -0.41492 D13 3.06532 -0.00108 0.00000 -0.06851 -0.06760 2.99771 D14 2.61803 0.00163 0.00000 -0.05814 -0.05790 2.56013 D15 -0.27821 0.00035 0.00000 -0.03302 -0.03221 -0.31042 D16 2.06713 -0.00347 0.00000 -0.06654 -0.06248 2.00466 D17 -2.82563 0.00027 0.00000 -0.05382 -0.05637 -2.88200 D18 0.04869 0.00008 0.00000 -0.07400 -0.07470 -0.02601 D19 -0.86286 -0.00505 0.00000 -0.10324 -0.09909 -0.96195 D20 0.52756 -0.00131 0.00000 -0.09052 -0.09298 0.43458 D21 -2.88130 -0.00150 0.00000 -0.11070 -0.11132 -2.99261 D22 1.39794 0.00174 0.00000 0.08854 0.08829 1.48623 D23 -0.41855 -0.00013 0.00000 -0.00284 -0.00261 -0.42116 D24 2.79038 0.00103 0.00000 -0.04548 -0.04678 2.74360 D25 -1.48264 0.00038 0.00000 0.11639 0.11689 -1.36576 D26 2.98406 -0.00148 0.00000 0.02500 0.02598 3.01004 D27 -0.09020 -0.00032 0.00000 -0.01764 -0.01819 -0.10839 D28 0.10770 0.00031 0.00000 0.08692 0.09016 0.19785 D29 -3.05236 0.00030 0.00000 0.05891 0.06216 -2.99020 D30 3.02377 -0.00039 0.00000 -0.03924 -0.04248 2.98129 D31 -0.13628 -0.00040 0.00000 -0.06724 -0.07048 -0.20676 D32 -0.73845 0.00186 0.00000 -0.46062 -0.45569 -1.19414 D33 2.30794 0.00203 0.00000 -0.37394 -0.36806 1.93988 D34 2.61301 0.00256 0.00000 -0.35152 -0.34757 2.26544 D35 -0.62378 0.00273 0.00000 -0.26483 -0.25995 -0.88373 D36 2.91034 -0.00357 0.00000 0.38798 0.39440 -2.97845 D37 -2.04612 -0.00261 0.00000 0.27376 0.27212 -1.77400 D38 1.03528 -0.00377 0.00000 0.31135 0.31139 1.34667 D39 -0.43968 -0.00395 0.00000 0.27639 0.28255 -0.15714 D40 0.88705 -0.00299 0.00000 0.16216 0.16027 1.04731 D41 -2.31474 -0.00415 0.00000 0.19975 0.19953 -2.11521 D42 3.09272 -0.00015 0.00000 0.01217 0.01469 3.10742 D43 -0.07076 -0.00009 0.00000 0.02619 0.02872 -0.04204 D44 0.05776 -0.00023 0.00000 -0.08051 -0.08304 -0.02528 D45 -3.10572 -0.00017 0.00000 -0.06649 -0.06902 3.10845 D46 1.58320 0.00033 0.00000 0.14050 0.13906 1.72226 D47 -0.05485 0.00015 0.00000 0.23074 0.23049 0.17564 D48 -2.93602 0.00028 0.00000 0.24588 0.24316 -2.69286 D49 -1.65396 0.00053 0.00000 0.22590 0.22689 -1.42707 D50 2.99118 0.00034 0.00000 0.31614 0.31832 -2.97369 D51 0.11000 0.00047 0.00000 0.33128 0.33099 0.44099 Item Value Threshold Converged? Maximum Force 0.007008 0.000450 NO RMS Force 0.002202 0.000300 NO Maximum Displacement 0.728272 0.001800 NO RMS Displacement 0.241759 0.001200 NO Predicted change in Energy= 8.280891D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.697823 -0.139053 0.036310 2 8 0 1.329705 -1.469900 -0.375606 3 8 0 2.161288 0.969253 -0.728607 4 6 0 -0.498156 -1.300618 1.429713 5 1 0 -0.436068 -2.007075 2.252737 6 6 0 -0.754402 -1.826876 0.072678 7 1 0 -0.482978 -2.862416 -0.122350 8 6 0 -1.518137 0.374637 -0.406916 9 6 0 -2.806359 0.721855 -0.464163 10 1 0 -3.203175 1.598560 0.027370 11 1 0 -3.542004 0.178055 -1.038867 12 6 0 -0.556805 1.005455 0.521910 13 6 0 -0.135868 2.271118 0.435744 14 1 0 0.542993 2.735328 1.134347 15 1 0 -0.446783 2.934320 -0.362280 16 6 0 -0.157496 0.012129 1.551216 17 1 0 0.175308 0.416542 2.507242 18 6 0 -0.997941 -0.915500 -0.904689 19 1 0 -0.872311 -1.044920 -1.969984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.440950 0.000000 3 O 1.424163 2.601078 0.000000 4 C 2.848355 2.574666 4.108929 0.000000 5 H 3.599381 3.211650 4.949060 1.086418 0.000000 6 C 2.977158 2.161456 4.118451 1.477887 2.210534 7 H 3.492530 2.299795 4.694824 2.201895 2.524845 8 C 3.286750 3.393155 3.741019 2.687015 3.730574 9 C 4.612948 4.681737 4.980828 3.606240 4.521823 10 H 5.199918 5.488609 5.453896 4.205820 5.060606 11 H 5.358390 5.185481 5.766263 4.188719 5.025563 12 C 2.574694 3.239110 2.992178 2.479015 3.476445 13 C 3.054651 4.098952 2.885739 3.725121 4.657738 14 H 3.286546 4.536829 3.034550 4.178527 4.969883 15 H 3.768796 4.749025 3.285987 4.598758 5.590689 16 C 2.400000 2.849705 3.389754 1.361660 2.155672 17 H 2.955037 3.633470 3.836707 2.136179 2.512463 18 C 2.958967 2.450556 3.682937 2.418167 3.387709 19 H 3.383991 2.751640 3.847159 3.429768 4.352863 6 7 8 9 10 6 C 0.000000 7 H 1.088140 0.000000 8 C 2.379068 3.410432 0.000000 9 C 3.315835 4.285083 1.335422 0.000000 10 H 4.210956 5.227063 2.127426 1.080591 0.000000 11 H 3.609156 4.409320 2.129328 1.080359 1.808176 12 C 2.874535 3.921854 1.478110 2.472501 2.756741 13 C 4.160283 5.175435 2.493469 3.215831 3.166619 14 H 4.860460 5.828090 3.492365 4.222258 4.068342 15 H 4.790908 5.801811 2.775206 3.236198 3.087681 16 C 2.433990 3.342120 2.411854 3.403225 3.756997 17 H 3.438660 4.254369 3.370732 4.220522 4.354432 18 C 1.358368 2.160491 1.477443 2.478986 3.471641 19 H 2.190394 2.620805 2.208035 3.021512 4.050968 11 12 13 14 15 11 H 0.000000 12 C 3.468721 0.000000 13 C 4.261121 1.336607 0.000000 14 H 5.286747 2.139414 1.079068 0.000000 15 H 4.199423 2.124716 1.083211 1.805311 0.000000 16 C 4.265085 1.485131 2.519479 2.842582 3.504904 17 H 5.142973 2.196440 2.797747 2.719706 3.867862 18 C 2.772386 2.433075 3.562930 4.456533 3.926715 19 H 3.080570 3.242394 4.162450 5.092174 4.312788 16 17 18 19 16 C 0.000000 17 H 1.090089 0.000000 18 C 2.756504 3.846053 0.000000 19 H 3.745285 4.824825 1.080456 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 1.673391 0.097591 -0.032728 2 8 0 1.479109 -1.262138 -0.468307 3 8 0 2.001194 1.267363 -0.775977 4 6 0 -0.372334 -1.352279 1.318573 5 1 0 -0.229751 -2.058466 2.131761 6 6 0 -0.547800 -1.884712 -0.048862 7 1 0 -0.146723 -2.874796 -0.256032 8 6 0 -1.577330 0.211079 -0.504595 9 6 0 -2.898356 0.394927 -0.571254 10 1 0 -3.406660 1.206982 -0.071382 11 1 0 -3.554517 -0.227537 -1.162159 12 6 0 -0.711509 0.942485 0.444198 13 6 0 -0.451991 2.252152 0.381418 14 1 0 0.156670 2.786560 1.094389 15 1 0 -0.836226 2.883835 -0.410218 16 6 0 -0.200305 -0.009296 1.463214 17 1 0 0.070153 0.418287 2.428781 18 6 0 -0.894671 -0.995525 -1.015398 19 1 0 -0.743840 -1.091099 -2.080997 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5120508 1.0765299 0.8392213 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4694338633 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997604 0.026157 0.000005 0.064048 Ang= 7.93 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) = 0.379909135066E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 1.0011 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 0.023132729 -0.009427646 -0.009674728 2 8 0.027083350 0.010738789 -0.006463821 3 8 0.000896121 -0.003598982 0.000807539 4 6 -0.002333972 0.000434580 -0.001112933 5 1 0.001063568 0.000253606 -0.000776724 6 6 0.000760878 0.004963759 -0.001459125 7 1 -0.003310292 -0.000980408 0.000299820 8 6 -0.008058437 0.000459563 0.000960682 9 6 0.002063677 0.005017000 -0.008842519 10 1 -0.000039684 -0.000163896 -0.000073831 11 1 0.000064350 0.000036247 0.000042212 12 6 0.003719528 0.004127213 0.003658702 13 6 -0.004333994 0.000425095 0.003183485 14 1 0.000855001 -0.000200858 0.000094429 15 1 -0.000359498 0.000206167 0.000567228 16 6 -0.019190271 0.002142808 0.019647979 17 1 0.002148072 0.000475086 -0.000794416 18 6 -0.018795572 -0.009509411 0.000286067 19 1 -0.005365552 -0.005398712 -0.000350045 ------------------------------------------------------------------- Cartesian Forces: Max 0.027083350 RMS 0.007475371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028934247 RMS 0.004712161 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 16 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00013 0.00498 0.00852 0.00960 0.01129 Eigenvalues --- 0.01609 0.01689 0.01810 0.01910 0.01952 Eigenvalues --- 0.02227 0.02297 0.02946 0.03093 0.03989 Eigenvalues --- 0.04433 0.04492 0.06052 0.06847 0.07428 Eigenvalues --- 0.08551 0.08609 0.09068 0.10172 0.10451 Eigenvalues --- 0.10723 0.10739 0.10882 0.12705 0.15150 Eigenvalues --- 0.17255 0.25711 0.26011 0.26764 0.26857 Eigenvalues --- 0.26913 0.27633 0.27926 0.28021 0.33106 Eigenvalues --- 0.35087 0.37599 0.38526 0.45348 0.52333 Eigenvalues --- 0.58294 0.65219 0.75031 0.763271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.44798 -0.38204 -0.37298 -0.35926 -0.18948 D11 D9 D5 D51 D48 1 -0.18611 -0.17866 -0.15040 -0.14986 -0.14194 RFO step: Lambda0=5.742371765D-03 Lambda=-1.65074911D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.988 Iteration 1 RMS(Cart)= 0.15581266 RMS(Int)= 0.04284776 Iteration 2 RMS(Cart)= 0.05940312 RMS(Int)= 0.00879874 Iteration 3 RMS(Cart)= 0.00482650 RMS(Int)= 0.00738938 Iteration 4 RMS(Cart)= 0.00006540 RMS(Int)= 0.00738910 Iteration 5 RMS(Cart)= 0.00000177 RMS(Int)= 0.00738910 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.00738910 Iteration 1 RMS(Cart)= 0.00022988 RMS(Int)= 0.00005596 Iteration 2 RMS(Cart)= 0.00002319 RMS(Int)= 0.00005924 Iteration 3 RMS(Cart)= 0.00000427 RMS(Int)= 0.00006055 Iteration 4 RMS(Cart)= 0.00000087 RMS(Int)= 0.00006084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72300 -0.00812 0.00000 0.00152 0.00373 2.72673 R2 2.69128 -0.00294 0.00000 0.01289 0.01289 2.70417 R3 4.53534 0.02893 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.02472 0.00000 0.00000 0.00000 4.63088 R5 2.05303 -0.00069 0.00000 0.00249 0.00249 2.05552 R6 2.79280 0.00100 0.00000 -0.01602 -0.02055 2.77225 R7 2.57316 0.00126 0.00000 0.00726 0.00500 2.57816 R8 2.05629 0.00005 0.00000 -0.00450 -0.00450 2.05179 R9 2.56694 -0.00414 0.00000 -0.00656 -0.00835 2.55859 R10 2.52358 -0.00036 0.00000 0.00194 0.00194 2.52552 R11 2.79322 0.01076 0.00000 0.00692 0.00803 2.80126 R12 2.79196 0.00905 0.00000 0.01082 0.01126 2.80323 R13 2.04202 -0.00015 0.00000 0.00002 0.00002 2.04205 R14 2.04158 -0.00008 0.00000 0.00016 0.00016 2.04174 R15 2.52582 -0.00105 0.00000 0.00341 0.00341 2.52923 R16 2.80649 0.00270 0.00000 -0.01253 -0.01184 2.79465 R17 2.03914 0.00051 0.00000 0.00096 0.00096 2.04011 R18 2.04697 -0.00019 0.00000 -0.00257 -0.00257 2.04440 R19 2.05997 0.00014 0.00000 0.00149 0.00149 2.06146 R20 2.04177 0.00037 0.00000 0.00525 0.00525 2.04702 A1 2.27621 -0.00147 0.00000 -0.06251 -0.11576 2.16046 A2 1.61194 -0.00091 0.00000 -0.07349 -0.08059 1.53135 A3 2.14310 0.00043 0.00000 -0.15820 -0.18708 1.95602 A4 1.66637 0.00780 0.00000 0.04166 0.03814 1.70450 A5 2.06459 -0.00189 0.00000 -0.00624 -0.00582 2.05877 A6 2.14720 -0.00192 0.00000 -0.01496 -0.01426 2.13294 A7 2.05851 0.00384 0.00000 0.01539 0.01358 2.07209 A8 2.04902 -0.00087 0.00000 0.00897 0.00896 2.05798 A9 2.04076 0.00190 0.00000 0.00387 0.00298 2.04374 A10 2.15827 -0.00072 0.00000 -0.00326 -0.00327 2.15501 A11 2.14524 0.00045 0.00000 0.00438 0.00786 2.15310 A12 2.15586 -0.00059 0.00000 -0.03002 -0.02783 2.12802 A13 1.93412 0.00037 0.00000 0.05332 0.04324 1.97737 A14 2.14801 0.00014 0.00000 0.00285 0.00282 2.15083 A15 2.15171 -0.00008 0.00000 0.00123 0.00120 2.15291 A16 1.98264 -0.00006 0.00000 -0.00354 -0.00357 1.97907 A17 2.17540 0.00177 0.00000 -0.01500 -0.01052 2.16488 A18 1.90175 -0.00047 0.00000 0.05356 0.04422 1.94597 A19 2.20601 -0.00131 0.00000 -0.03873 -0.03410 2.17191 A20 2.16972 -0.00047 0.00000 -0.00764 -0.00767 2.16205 A21 2.13750 0.00041 0.00000 0.00773 0.00770 2.14520 A22 1.97594 0.00006 0.00000 -0.00018 -0.00021 1.97573 A23 1.64722 -0.00040 0.00000 0.03898 0.04502 1.69224 A24 1.38219 0.00361 0.00000 0.05119 0.04323 1.42541 A25 1.91871 -0.00238 0.00000 -0.12868 -0.12822 1.79049 A26 2.11263 -0.00235 0.00000 0.00382 0.00055 2.11318 A27 2.10866 0.00116 0.00000 -0.01152 -0.01454 2.09412 A28 2.02839 0.00085 0.00000 0.01936 0.02476 2.05315 A29 1.07307 0.00541 0.00000 0.03077 0.03258 1.10565 A30 2.04794 -0.00340 0.00000 -0.05571 -0.06150 1.98644 A31 1.64620 -0.00087 0.00000 0.03495 0.03745 1.68365 A32 1.98951 -0.00189 0.00000 0.03721 0.03522 2.02473 A33 2.22459 0.00026 0.00000 -0.01934 -0.02214 2.20246 A34 2.06886 0.00159 0.00000 -0.01837 -0.01381 2.05505 D1 -1.51167 -0.00490 0.00000 0.45669 0.44205 -1.06962 D2 0.90266 -0.00688 0.00000 0.03251 0.03865 0.94132 D3 0.16336 0.00136 0.00000 -0.03458 -0.04251 0.12085 D4 -1.94488 0.00377 0.00000 -0.03032 -0.03756 -1.98244 D5 2.34592 0.00163 0.00000 -0.07289 -0.08013 2.26579 D6 2.65882 -0.00148 0.00000 -0.35728 -0.34289 2.31593 D7 0.55058 0.00093 0.00000 -0.35302 -0.33794 0.21264 D8 -1.44180 -0.00121 0.00000 -0.39559 -0.38051 -1.82231 D9 -2.06352 0.00453 0.00000 -0.06243 -0.07032 -2.13385 D10 -0.25036 0.00587 0.00000 0.01875 0.00754 -0.24283 D11 1.93718 0.00564 0.00000 -0.00513 -0.01221 1.92496 D12 -0.41492 0.00075 0.00000 0.12941 0.12959 -0.28533 D13 2.99771 -0.00027 0.00000 0.09392 0.09494 3.09265 D14 2.56013 0.00081 0.00000 0.09078 0.09059 2.65072 D15 -0.31042 -0.00022 0.00000 0.05528 0.05594 -0.25448 D16 2.00466 -0.00268 0.00000 -0.06436 -0.06059 1.94406 D17 -2.88200 0.00136 0.00000 0.01860 0.01668 -2.86533 D18 -0.02601 0.00007 0.00000 0.07024 0.06944 0.04343 D19 -0.96195 -0.00278 0.00000 -0.02485 -0.02088 -0.98282 D20 0.43458 0.00126 0.00000 0.05811 0.05639 0.49097 D21 -2.99261 -0.00003 0.00000 0.10975 0.10916 -2.88346 D22 1.48623 -0.00228 0.00000 -0.09270 -0.09582 1.39041 D23 -0.42116 -0.00061 0.00000 -0.02042 -0.01999 -0.44115 D24 2.74360 0.00150 0.00000 0.00588 0.00493 2.74852 D25 -1.36576 -0.00339 0.00000 -0.13280 -0.13471 -1.50047 D26 3.01004 -0.00171 0.00000 -0.06052 -0.05889 2.95116 D27 -0.10839 0.00039 0.00000 -0.03422 -0.03397 -0.14236 D28 0.19785 -0.00048 0.00000 -0.08133 -0.07869 0.11917 D29 -2.99020 -0.00044 0.00000 -0.06616 -0.06351 -3.05371 D30 2.98129 0.00041 0.00000 0.02915 0.02650 3.00779 D31 -0.20676 0.00045 0.00000 0.04432 0.04167 -0.16509 D32 -1.19414 0.00363 0.00000 0.33112 0.33399 -0.86016 D33 1.93988 0.00315 0.00000 0.30748 0.31148 2.25136 D34 2.26544 0.00302 0.00000 0.24717 0.24938 2.51482 D35 -0.88373 0.00254 0.00000 0.22354 0.22688 -0.65685 D36 -2.97845 -0.00719 0.00000 -0.25539 -0.25202 3.05271 D37 -1.77400 -0.00259 0.00000 -0.22096 -0.22220 -1.99620 D38 1.34667 -0.00451 0.00000 -0.24482 -0.24511 1.10156 D39 -0.15714 -0.00635 0.00000 -0.16326 -0.16134 -0.31847 D40 1.04731 -0.00175 0.00000 -0.12883 -0.13151 0.91580 D41 -2.11521 -0.00367 0.00000 -0.15269 -0.15442 -2.26963 D42 3.10742 0.00029 0.00000 0.04732 0.04847 -3.12729 D43 -0.04204 0.00029 0.00000 0.03178 0.03293 -0.00911 D44 -0.02528 0.00084 0.00000 0.07467 0.07351 0.04824 D45 3.10845 0.00084 0.00000 0.05913 0.05797 -3.11677 D46 1.72226 0.00038 0.00000 -0.10925 -0.10809 1.61417 D47 0.17564 -0.00182 0.00000 -0.18572 -0.18701 -0.01137 D48 -2.69286 -0.00067 0.00000 -0.23039 -0.23254 -2.92540 D49 -1.42707 -0.00009 0.00000 -0.13327 -0.13057 -1.55764 D50 -2.97369 -0.00229 0.00000 -0.20974 -0.20949 3.10000 D51 0.44099 -0.00114 0.00000 -0.25441 -0.25502 0.18597 Item Value Threshold Converged? Maximum Force 0.010229 0.000450 NO RMS Force 0.002821 0.000300 NO Maximum Displacement 0.893985 0.001800 NO RMS Displacement 0.202970 0.001200 NO Predicted change in Energy=-7.415920D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.747717 -0.128271 -0.048588 2 8 0 1.327899 -1.479219 -0.332714 3 8 0 1.688212 0.939994 -0.998843 4 6 0 -0.410875 -1.321460 1.478326 5 1 0 -0.259456 -2.015185 2.302332 6 6 0 -0.781608 -1.875946 0.171715 7 1 0 -0.627236 -2.938134 0.007992 8 6 0 -1.455536 0.361528 -0.406740 9 6 0 -2.674416 0.832660 -0.686849 10 1 0 -3.054802 1.763604 -0.291434 11 1 0 -3.365154 0.335099 -1.352181 12 6 0 -0.549244 0.984607 0.587142 13 6 0 -0.263425 2.291610 0.624516 14 1 0 0.406976 2.740717 1.341702 15 1 0 -0.670532 3.002769 -0.081826 16 6 0 -0.036480 -0.011622 1.552361 17 1 0 0.468561 0.361445 2.444418 18 6 0 -1.022753 -0.993771 -0.826679 19 1 0 -0.969211 -1.199529 -1.888846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.442926 0.000000 3 O 1.430984 2.534983 0.000000 4 C 2.900808 2.515569 3.956855 0.000000 5 H 3.621603 3.122567 4.839860 1.087736 0.000000 6 C 3.082270 2.204962 3.924249 1.467013 2.198081 7 H 3.679529 2.463141 4.627622 2.195980 2.500219 8 C 3.260216 3.337864 3.250901 2.734454 3.797163 9 C 4.570123 4.635592 4.375086 3.801556 4.783038 10 H 5.167433 5.452126 4.865691 4.431706 5.368504 11 H 5.296746 5.133791 5.101691 4.414037 5.340849 12 C 2.630339 3.231135 2.742909 2.476146 3.467651 13 C 3.217699 4.203302 2.875942 3.715509 4.622074 14 H 3.458553 4.632453 3.219056 4.145941 4.897504 15 H 3.956318 4.913745 3.264910 4.604395 5.570732 16 C 2.400000 2.751159 3.223162 1.364305 2.150916 17 H 2.844493 3.440780 3.698420 2.130472 2.489692 18 C 3.004999 2.450556 3.334429 2.407244 3.378849 19 H 3.451933 2.788635 3.525841 3.415326 4.328398 6 7 8 9 10 6 C 0.000000 7 H 1.085761 0.000000 8 C 2.407298 3.427222 0.000000 9 C 3.414148 4.346566 1.336448 0.000000 10 H 4.316046 5.299913 2.129969 1.080604 0.000000 11 H 3.726351 4.478875 2.131009 1.080441 1.806137 12 C 2.899885 3.966029 1.482360 2.482437 2.767048 13 C 4.223987 5.278511 2.491954 3.108230 2.984886 14 H 4.908684 5.924333 3.490922 4.153393 3.950417 15 H 4.886562 5.941740 2.774519 3.015125 2.695220 16 C 2.436617 3.361330 2.447659 3.561682 3.957433 17 H 3.425496 4.245488 3.439659 4.461522 4.676005 18 C 1.353948 2.152593 1.483404 2.466454 3.466819 19 H 2.176844 2.595706 2.206819 2.912441 3.959997 11 12 13 14 15 11 H 0.000000 12 C 3.480256 0.000000 13 C 4.166052 1.338413 0.000000 14 H 5.222353 2.137204 1.079579 0.000000 15 H 3.998907 2.129603 1.081851 1.804474 0.000000 16 C 4.431326 1.478866 2.493447 2.795782 3.486996 17 H 5.395575 2.207653 2.751979 2.623111 3.828321 18 C 2.743883 2.477313 3.671005 4.548890 4.080588 19 H 2.895451 3.328263 4.359263 5.277866 4.584085 16 17 18 19 16 C 0.000000 17 H 1.090876 0.000000 18 C 2.756299 3.841967 0.000000 19 H 3.758060 4.825040 1.083237 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 1.668483 0.490241 -0.140121 2 8 0 1.713168 -0.911168 -0.480845 3 8 0 1.234152 1.514515 -1.040084 4 6 0 0.066918 -1.411460 1.354272 5 1 0 0.460578 -2.047278 2.144168 6 6 0 -0.132044 -2.005808 0.027889 7 1 0 0.361501 -2.949041 -0.185661 8 6 0 -1.524006 -0.098494 -0.440810 9 6 0 -2.836830 -0.048517 -0.685940 10 1 0 -3.494154 0.686828 -0.244469 11 1 0 -3.340208 -0.720763 -1.365682 12 6 0 -0.850613 0.750743 0.570492 13 6 0 -1.013364 2.075916 0.664189 14 1 0 -0.511790 2.693704 1.393745 15 1 0 -1.650964 2.638577 -0.004601 16 6 0 -0.012305 -0.055625 1.483757 17 1 0 0.362955 0.428685 2.386329 18 6 0 -0.677217 -1.215360 -0.926656 19 1 0 -0.585442 -1.349711 -1.997603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4369644 1.1115473 0.8782232 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 350.6507890996 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993349 -0.003094 -0.027496 -0.111769 Ang= -13.22 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) = 0.327877598078E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-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 0.011248913 -0.007237120 -0.013836673 2 8 0.027134473 0.002879663 -0.008312622 3 8 0.007163635 0.000037934 0.001171113 4 6 -0.000013005 0.001115350 0.002306346 5 1 0.000436372 -0.000070895 -0.000288262 6 6 -0.001216743 0.002584020 0.001419843 7 1 -0.000946015 -0.000873364 0.000237428 8 6 -0.004374667 -0.001315732 0.000245180 9 6 0.002498449 0.003336376 -0.006083254 10 1 0.000155370 -0.000097663 -0.000034781 11 1 0.000028686 -0.000024314 0.000245139 12 6 0.000273505 0.001194313 0.002792974 13 6 -0.002324881 0.000751563 0.002603561 14 1 -0.000839256 0.000021154 0.000470221 15 1 0.000366910 -0.000379902 -0.000422141 16 6 -0.014184836 0.000222549 0.018794031 17 1 -0.002143785 0.002223420 0.000048578 18 6 -0.018315086 -0.000535725 -0.001353011 19 1 -0.004948037 -0.003831625 -0.000003671 ------------------------------------------------------------------- Cartesian Forces: Max 0.027134473 RMS 0.006345379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028381268 RMS 0.004163461 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 --- 0.00249 0.00366 0.00946 0.01113 0.01283 Eigenvalues --- 0.01621 0.01701 0.01822 0.01911 0.01955 Eigenvalues --- 0.02233 0.02334 0.02969 0.03093 0.03947 Eigenvalues --- 0.04438 0.04495 0.06052 0.07005 0.07408 Eigenvalues --- 0.08559 0.08614 0.09438 0.10286 0.10614 Eigenvalues --- 0.10744 0.10872 0.11312 0.13097 0.15494 Eigenvalues --- 0.17405 0.25808 0.26056 0.26807 0.26861 Eigenvalues --- 0.26917 0.27646 0.27926 0.28022 0.33304 Eigenvalues --- 0.35426 0.37889 0.39308 0.45298 0.52323 Eigenvalues --- 0.58679 0.65365 0.75112 0.763461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D32 D33 D34 D38 D36 1 0.31343 0.26601 0.23458 -0.22896 -0.21779 D50 D51 D3 D4 D49 1 -0.20976 -0.20426 -0.19855 -0.19405 -0.19303 RFO step: Lambda0=3.953462620D-03 Lambda=-1.57602981D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.728 Iteration 1 RMS(Cart)= 0.17129317 RMS(Int)= 0.04377270 Iteration 2 RMS(Cart)= 0.05834839 RMS(Int)= 0.00741731 Iteration 3 RMS(Cart)= 0.00353190 RMS(Int)= 0.00644149 Iteration 4 RMS(Cart)= 0.00001925 RMS(Int)= 0.00644148 Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.00644148 Iteration 1 RMS(Cart)= 0.00012097 RMS(Int)= 0.00005390 Iteration 2 RMS(Cart)= 0.00002481 RMS(Int)= 0.00005813 Iteration 3 RMS(Cart)= 0.00000534 RMS(Int)= 0.00006001 Iteration 4 RMS(Cart)= 0.00000114 RMS(Int)= 0.00006044 Iteration 5 RMS(Cart)= 0.00000024 RMS(Int)= 0.00006054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72673 -0.00423 0.00000 -0.01975 -0.01595 2.71079 R2 2.70417 -0.00105 0.00000 -0.00660 -0.00660 2.69757 R3 4.53534 0.02838 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.02311 0.00000 0.00000 0.00000 4.63088 R5 2.05552 -0.00011 0.00000 -0.00039 -0.00039 2.05513 R6 2.77225 0.00209 0.00000 -0.00101 -0.00025 2.77201 R7 2.57816 -0.00010 0.00000 -0.00252 -0.00514 2.57303 R8 2.05179 0.00068 0.00000 0.00117 0.00117 2.05296 R9 2.55859 0.00068 0.00000 -0.00586 -0.00174 2.55685 R10 2.52552 -0.00008 0.00000 -0.00603 -0.00603 2.51950 R11 2.80126 0.00599 0.00000 0.02185 0.01898 2.82023 R12 2.80323 0.00358 0.00000 0.01895 0.01771 2.82094 R13 2.04205 -0.00015 0.00000 0.00006 0.00006 2.04210 R14 2.04174 -0.00016 0.00000 -0.00080 -0.00080 2.04094 R15 2.52923 -0.00014 0.00000 -0.00602 -0.00602 2.52321 R16 2.79465 0.00164 0.00000 0.01226 0.01219 2.80684 R17 2.04011 -0.00020 0.00000 0.00228 0.00228 2.04239 R18 2.04440 -0.00011 0.00000 0.00069 0.00069 2.04510 R19 2.06146 -0.00019 0.00000 -0.00131 -0.00131 2.06014 R20 2.04702 0.00049 0.00000 -0.00363 -0.00363 2.04339 A1 2.16046 0.00068 0.00000 0.02914 0.04221 2.20267 A2 1.53135 0.00059 0.00000 0.10326 0.07324 1.60459 A3 1.95602 0.00311 0.00000 -0.05226 -0.05739 1.89864 A4 1.70450 0.00327 0.00000 0.20985 0.18921 1.89371 A5 2.05877 -0.00106 0.00000 -0.00650 -0.00238 2.05638 A6 2.13294 -0.00090 0.00000 -0.00320 0.00097 2.13390 A7 2.07209 0.00211 0.00000 0.01848 0.00841 2.08050 A8 2.05798 -0.00060 0.00000 -0.00418 -0.00715 2.05083 A9 2.04374 0.00134 0.00000 0.01049 0.01308 2.05682 A10 2.15501 -0.00057 0.00000 -0.00261 -0.00327 2.15173 A11 2.15310 -0.00083 0.00000 -0.00343 0.00246 2.15556 A12 2.12802 -0.00029 0.00000 0.01252 0.01792 2.14595 A13 1.97737 0.00121 0.00000 -0.02523 -0.03865 1.93872 A14 2.15083 -0.00014 0.00000 -0.00410 -0.00414 2.14669 A15 2.15291 0.00007 0.00000 0.00137 0.00133 2.15425 A16 1.97907 0.00007 0.00000 0.00231 0.00227 1.98134 A17 2.16488 0.00026 0.00000 0.00083 0.00020 2.16507 A18 1.94597 0.00004 0.00000 -0.01699 -0.01700 1.92897 A19 2.17191 -0.00032 0.00000 0.01749 0.01704 2.18896 A20 2.16205 0.00014 0.00000 0.00064 0.00064 2.16269 A21 2.14520 -0.00037 0.00000 -0.00129 -0.00129 2.14391 A22 1.97573 0.00023 0.00000 0.00065 0.00065 1.97637 A23 1.69224 -0.00049 0.00000 -0.04145 -0.05159 1.64065 A24 1.42541 0.00193 0.00000 0.06045 0.05883 1.48424 A25 1.79049 0.00035 0.00000 -0.00093 0.00845 1.79894 A26 2.11318 -0.00151 0.00000 -0.01357 -0.01492 2.09826 A27 2.09412 0.00059 0.00000 0.01393 0.01713 2.11125 A28 2.05315 0.00048 0.00000 -0.00454 -0.00596 2.04719 A29 1.10565 0.00441 0.00000 0.02727 0.02380 1.12945 A30 1.98644 -0.00162 0.00000 0.00318 -0.00645 1.97999 A31 1.68365 -0.00126 0.00000 -0.05245 -0.04325 1.64039 A32 2.02473 -0.00244 0.00000 -0.02536 -0.02462 2.00010 A33 2.20246 0.00094 0.00000 -0.00012 -0.00017 2.20228 A34 2.05505 0.00142 0.00000 0.02651 0.02561 2.08066 D1 -1.06962 -0.00975 0.00000 -0.24905 -0.25661 -1.32623 D2 0.94132 -0.00531 0.00000 -0.23115 -0.25887 0.68245 D3 0.12085 0.00059 0.00000 0.31911 0.31614 0.43700 D4 -1.98244 0.00196 0.00000 0.32543 0.32458 -1.65786 D5 2.26579 0.00115 0.00000 0.31938 0.31928 2.58508 D6 2.31593 0.00238 0.00000 0.38730 0.38083 2.69676 D7 0.21264 0.00375 0.00000 0.39362 0.38926 0.60190 D8 -1.82231 0.00294 0.00000 0.38757 0.38396 -1.43834 D9 -2.13385 0.00450 0.00000 0.29957 0.30092 -1.83293 D10 -0.24283 0.00362 0.00000 0.27713 0.28214 0.03931 D11 1.92496 0.00380 0.00000 0.27770 0.28376 2.20872 D12 -0.28533 0.00050 0.00000 -0.07142 -0.07327 -0.35860 D13 3.09265 -0.00020 0.00000 -0.08729 -0.08484 3.00781 D14 2.65072 0.00119 0.00000 -0.02592 -0.03242 2.61830 D15 -0.25448 0.00049 0.00000 -0.04178 -0.04400 -0.29848 D16 1.94406 -0.00067 0.00000 -0.07887 -0.07457 1.86949 D17 -2.86533 0.00120 0.00000 -0.03366 -0.03713 -2.90246 D18 0.04343 -0.00096 0.00000 -0.05529 -0.05613 -0.01271 D19 -0.98282 -0.00139 0.00000 -0.12615 -0.11695 -1.09977 D20 0.49097 0.00048 0.00000 -0.08094 -0.07951 0.41146 D21 -2.88346 -0.00168 0.00000 -0.10258 -0.09851 -2.98197 D22 1.39041 0.00037 0.00000 0.06789 0.05241 1.44282 D23 -0.44115 -0.00030 0.00000 0.04415 0.04218 -0.39897 D24 2.74852 0.00175 0.00000 0.01742 0.01215 2.76067 D25 -1.50047 -0.00038 0.00000 0.05114 0.04049 -1.45998 D26 2.95116 -0.00106 0.00000 0.02740 0.03027 2.98142 D27 -0.14236 0.00099 0.00000 0.00068 0.00024 -0.14212 D28 0.11917 -0.00027 0.00000 0.06191 0.06235 0.18151 D29 -3.05371 -0.00014 0.00000 0.04438 0.04482 -3.00889 D30 3.00779 0.00033 0.00000 -0.02292 -0.02336 2.98444 D31 -0.16509 0.00046 0.00000 -0.04044 -0.04088 -0.20597 D32 -0.86016 0.00229 0.00000 -0.29184 -0.29251 -1.15266 D33 2.25136 0.00171 0.00000 -0.24428 -0.24276 2.00860 D34 2.51482 0.00190 0.00000 -0.21828 -0.22248 2.29234 D35 -0.65685 0.00132 0.00000 -0.17072 -0.17274 -0.82959 D36 3.05271 -0.00550 0.00000 0.10994 0.11426 -3.11621 D37 -1.99620 -0.00173 0.00000 0.13497 0.13186 -1.86433 D38 1.10156 -0.00360 0.00000 0.15872 0.15901 1.26057 D39 -0.31847 -0.00520 0.00000 0.03526 0.04241 -0.27606 D40 0.91580 -0.00144 0.00000 0.06029 0.06001 0.97581 D41 -2.26963 -0.00330 0.00000 0.08404 0.08716 -2.18247 D42 -3.12729 -0.00112 0.00000 0.03430 0.03606 -3.09124 D43 -0.00911 -0.00084 0.00000 0.03417 0.03593 0.02682 D44 0.04824 -0.00047 0.00000 -0.01873 -0.02048 0.02776 D45 -3.11677 -0.00020 0.00000 -0.01886 -0.02061 -3.13738 D46 1.61417 -0.00079 0.00000 0.17125 0.15796 1.77214 D47 -0.01137 -0.00154 0.00000 0.18233 0.18216 0.17080 D48 -2.92540 0.00055 0.00000 0.20105 0.19743 -2.72797 D49 -1.55764 -0.00136 0.00000 0.21869 0.20818 -1.34946 D50 3.10000 -0.00211 0.00000 0.22978 0.23238 -2.95080 D51 0.18597 -0.00002 0.00000 0.24849 0.24764 0.43361 Item Value Threshold Converged? Maximum Force 0.008596 0.000450 NO RMS Force 0.002021 0.000300 NO Maximum Displacement 1.124660 0.001800 NO RMS Displacement 0.219593 0.001200 NO Predicted change in Energy=-5.726770D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.849579 -0.188496 0.176600 2 8 0 1.320115 -1.331789 -0.509184 3 8 0 2.140103 1.082954 -0.403699 4 6 0 -0.451613 -1.302850 1.414681 5 1 0 -0.336391 -2.005955 2.236316 6 6 0 -0.773043 -1.844621 0.089950 7 1 0 -0.549260 -2.892102 -0.091498 8 6 0 -1.555207 0.362021 -0.419404 9 6 0 -2.828802 0.745926 -0.509707 10 1 0 -3.207583 1.643237 -0.041596 11 1 0 -3.569831 0.217203 -1.090881 12 6 0 -0.569082 0.990577 0.507820 13 6 0 -0.141726 2.251139 0.402098 14 1 0 0.605687 2.690591 1.047352 15 1 0 -0.500438 2.930408 -0.360211 16 6 0 -0.120790 0.012714 1.532019 17 1 0 0.264947 0.412604 2.469991 18 6 0 -1.072161 -0.967610 -0.895984 19 1 0 -1.005869 -1.155056 -1.958861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.434487 0.000000 3 O 1.427493 2.552350 0.000000 4 C 2.840795 2.615552 3.964285 0.000000 5 H 3.510563 3.276626 4.758577 1.087528 0.000000 6 C 3.102967 2.236798 4.159423 1.466883 2.196265 7 H 3.624334 2.470547 4.809492 2.191765 2.499857 8 C 3.500122 3.338342 3.765011 2.711749 3.761073 9 C 4.819897 4.640087 4.981449 3.681274 4.617966 10 H 5.383097 5.437781 5.389135 4.289002 5.171966 11 H 5.580421 5.162298 5.815934 4.279215 5.144687 12 C 2.711059 3.161763 2.859910 2.469008 3.467138 13 C 3.157208 3.975524 2.687137 3.708394 4.639515 14 H 3.254937 4.371814 2.654143 4.147335 4.935453 15 H 3.941866 4.637125 3.222954 4.590544 5.580013 16 C 2.400000 2.837323 3.162918 1.361588 2.148848 17 H 2.851670 3.609954 3.496236 2.137736 2.503126 18 C 3.208430 2.450556 3.842629 2.415913 3.380950 19 H 3.694322 2.746452 4.162254 3.421963 4.332636 6 7 8 9 10 6 C 0.000000 7 H 1.086379 0.000000 8 C 2.395932 3.421808 0.000000 9 C 3.361052 4.313521 1.333260 0.000000 10 H 4.255519 5.257231 2.124759 1.080634 0.000000 11 H 3.669810 4.448639 2.128512 1.080017 1.807152 12 C 2.873075 3.928711 1.492404 2.490290 2.772996 13 C 4.155869 5.182919 2.498311 3.212075 3.156879 14 H 4.835873 5.813549 3.499011 4.242861 4.101681 15 H 4.803942 5.828912 2.777167 3.196183 3.014458 16 C 2.440223 3.355198 2.446961 3.469808 3.829250 17 H 3.440505 4.259723 3.415277 4.308246 4.458810 18 C 1.353028 2.150417 1.492776 2.484190 3.479443 19 H 2.174244 2.590920 2.230072 3.006137 4.043994 11 12 13 14 15 11 H 0.000000 12 C 3.486896 0.000000 13 C 4.256499 1.335225 0.000000 14 H 5.303267 2.135703 1.080786 0.000000 15 H 4.161314 2.126296 1.082218 1.806172 0.000000 16 C 4.337891 1.485316 2.507529 2.816682 3.498228 17 H 5.236746 2.209020 2.796743 2.707255 3.864608 18 C 2.771303 2.461351 3.593198 4.469247 3.975986 19 H 3.034861 3.298339 4.233560 5.140373 4.416125 16 17 18 19 16 C 0.000000 17 H 1.090182 0.000000 18 C 2.785918 3.875904 0.000000 19 H 3.785933 4.866955 1.081313 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 1.812961 -0.016601 -0.061751 2 8 0 1.338225 -1.213214 -0.694598 3 8 0 1.955727 1.263255 -0.677641 4 6 0 -0.298746 -1.295470 1.343704 5 1 0 -0.070367 -1.970473 2.165246 6 6 0 -0.659808 -1.887714 0.051177 7 1 0 -0.360498 -2.916106 -0.130596 8 6 0 -1.658119 0.235500 -0.434445 9 6 0 -2.962847 0.509684 -0.443966 10 1 0 -3.384611 1.381028 0.036290 11 1 0 -3.693119 -0.090309 -0.966600 12 6 0 -0.669797 0.962146 0.415539 13 6 0 -0.358751 2.251767 0.264031 14 1 0 0.389665 2.764591 0.851384 15 1 0 -0.823274 2.883795 -0.481593 16 6 0 -0.073617 0.045180 1.420480 17 1 0 0.337886 0.493978 2.324770 18 6 0 -1.096604 -1.058006 -0.924262 19 1 0 -1.084946 -1.259737 -1.986528 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5397267 1.0461545 0.8128199 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 348.8707609261 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991576 0.013564 0.001987 0.128796 Ang= 14.88 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) = 0.277712546048E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-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 0.012643094 -0.001362652 -0.009459016 2 8 0.018992774 -0.001040535 -0.007442827 3 8 0.005809898 0.000166656 0.002254874 4 6 -0.001201159 -0.001971224 0.002650749 5 1 0.000626955 -0.000219530 -0.000059559 6 6 0.000506745 0.000658574 0.000756204 7 1 -0.001246525 -0.000887210 0.000017955 8 6 0.003465423 -0.005689231 0.006490014 9 6 0.001669882 0.005011204 -0.008345293 10 1 -0.000140904 -0.000121418 0.000101325 11 1 -0.000059261 0.000000685 0.000011625 12 6 -0.001970304 -0.001756431 -0.002010084 13 6 -0.004452273 0.001743627 0.002837776 14 1 -0.000368965 0.000381081 0.000386630 15 1 0.000474454 -0.000246836 -0.000220491 16 6 -0.014019896 0.003128264 0.010997070 17 1 -0.000287550 0.001581467 -0.000907997 18 6 -0.015088206 0.003426244 0.001978653 19 1 -0.005354181 -0.002802736 -0.000037608 ------------------------------------------------------------------- Cartesian Forces: Max 0.018992774 RMS 0.005233077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022485058 RMS 0.003284808 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 --- 0.00213 0.00395 0.00947 0.01112 0.01267 Eigenvalues --- 0.01621 0.01701 0.01822 0.01912 0.01955 Eigenvalues --- 0.02235 0.02329 0.02981 0.03160 0.03911 Eigenvalues --- 0.04435 0.04493 0.06073 0.07033 0.07523 Eigenvalues --- 0.08557 0.08617 0.09363 0.10297 0.10584 Eigenvalues --- 0.10739 0.10862 0.10909 0.12864 0.15275 Eigenvalues --- 0.17298 0.25750 0.26035 0.26774 0.26857 Eigenvalues --- 0.26914 0.27657 0.27927 0.28023 0.33355 Eigenvalues --- 0.35270 0.37793 0.38817 0.46098 0.52377 Eigenvalues --- 0.58578 0.65546 0.75047 0.763691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D32 D34 D33 D38 D36 1 0.30793 0.25178 0.24771 -0.23120 -0.22837 D50 D51 D3 D4 D35 1 -0.20488 -0.19941 -0.19904 -0.19536 0.19156 RFO step: Lambda0=7.445409158D-03 Lambda=-1.19515541D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.927 Iteration 1 RMS(Cart)= 0.16256535 RMS(Int)= 0.04891424 Iteration 2 RMS(Cart)= 0.06479859 RMS(Int)= 0.00810400 Iteration 3 RMS(Cart)= 0.00453690 RMS(Int)= 0.00665903 Iteration 4 RMS(Cart)= 0.00001686 RMS(Int)= 0.00665902 Iteration 5 RMS(Cart)= 0.00000023 RMS(Int)= 0.00665902 Iteration 1 RMS(Cart)= 0.00008412 RMS(Int)= 0.00003295 Iteration 2 RMS(Cart)= 0.00001609 RMS(Int)= 0.00003552 Iteration 3 RMS(Cart)= 0.00000352 RMS(Int)= 0.00003668 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00003696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71079 0.00304 0.00000 0.01325 0.01649 2.72728 R2 2.69757 0.00041 0.00000 -0.00704 -0.00704 2.69053 R3 4.53534 0.02249 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01788 0.00000 0.00000 0.00000 4.63088 R5 2.05513 0.00016 0.00000 -0.00053 -0.00053 2.05460 R6 2.77201 0.00080 0.00000 -0.00291 -0.00053 2.77147 R7 2.57303 0.00241 0.00000 0.00173 0.00049 2.57352 R8 2.05296 0.00060 0.00000 -0.00029 -0.00029 2.05267 R9 2.55685 0.00097 0.00000 0.00400 0.00767 2.56453 R10 2.51950 0.00056 0.00000 0.00043 0.00043 2.51993 R11 2.82023 -0.00125 0.00000 -0.01925 -0.02398 2.79625 R12 2.82094 -0.00152 0.00000 -0.01229 -0.01435 2.80659 R13 2.04210 -0.00001 0.00000 0.00008 0.00008 2.04219 R14 2.04094 0.00003 0.00000 -0.00013 -0.00013 2.04081 R15 2.52321 0.00014 0.00000 -0.00436 -0.00436 2.51885 R16 2.80684 0.00081 0.00000 0.01010 0.00778 2.81462 R17 2.04239 0.00013 0.00000 0.00355 0.00355 2.04594 R18 2.04510 -0.00016 0.00000 -0.00093 -0.00093 2.04417 R19 2.06014 -0.00030 0.00000 -0.00101 -0.00101 2.05913 R20 2.04339 0.00019 0.00000 -0.00121 -0.00121 2.04218 A1 2.20267 0.00177 0.00000 0.08666 0.10026 2.30293 A2 1.60459 -0.00136 0.00000 0.03388 0.00171 1.60630 A3 1.89864 0.00245 0.00000 -0.11030 -0.10430 1.79434 A4 1.89371 0.00030 0.00000 0.17387 0.14719 2.04090 A5 2.05638 -0.00024 0.00000 0.00631 0.01064 2.06702 A6 2.13390 -0.00010 0.00000 0.00563 0.01048 2.14438 A7 2.08050 0.00047 0.00000 -0.00771 -0.01794 2.06255 A8 2.05083 0.00059 0.00000 0.00846 0.00645 2.05728 A9 2.05682 -0.00027 0.00000 -0.00532 -0.00403 2.05280 A10 2.15173 -0.00016 0.00000 -0.00098 -0.00128 2.15045 A11 2.15556 -0.00087 0.00000 0.01356 0.02132 2.17688 A12 2.14595 -0.00138 0.00000 0.01724 0.02341 2.16935 A13 1.93872 0.00264 0.00000 -0.03331 -0.04660 1.89212 A14 2.14669 0.00013 0.00000 -0.00184 -0.00185 2.14484 A15 2.15425 -0.00002 0.00000 0.00196 0.00195 2.15620 A16 1.98134 -0.00011 0.00000 -0.00040 -0.00041 1.98092 A17 2.16507 -0.00069 0.00000 0.00781 0.00553 2.17061 A18 1.92897 0.00009 0.00000 -0.03359 -0.03239 1.89658 A19 2.18896 0.00061 0.00000 0.02443 0.02277 2.21172 A20 2.16269 0.00021 0.00000 0.00032 0.00032 2.16301 A21 2.14391 -0.00008 0.00000 0.00233 0.00232 2.14624 A22 1.97637 -0.00013 0.00000 -0.00272 -0.00272 1.97365 A23 1.64065 0.00043 0.00000 -0.06402 -0.07421 1.56644 A24 1.48424 0.00132 0.00000 0.10077 0.09771 1.58196 A25 1.79894 -0.00035 0.00000 -0.02174 -0.01113 1.78781 A26 2.09826 -0.00069 0.00000 -0.00148 -0.00117 2.09709 A27 2.11125 -0.00007 0.00000 0.01441 0.01757 2.12882 A28 2.04719 0.00041 0.00000 -0.01578 -0.01850 2.02869 A29 1.12945 0.00285 0.00000 0.02338 0.01799 1.14744 A30 1.97999 -0.00067 0.00000 0.00003 -0.00767 1.97232 A31 1.64039 -0.00055 0.00000 -0.02913 -0.01950 1.62089 A32 2.00010 -0.00015 0.00000 -0.01339 -0.01192 1.98818 A33 2.20228 0.00023 0.00000 0.00038 0.00143 2.20371 A34 2.08066 -0.00011 0.00000 0.01313 0.01062 2.09127 D1 -1.32623 -0.00643 0.00000 -0.22931 -0.22735 -1.55357 D2 0.68245 -0.00370 0.00000 -0.31143 -0.32873 0.35372 D3 0.43700 0.00075 0.00000 0.34661 0.33752 0.77452 D4 -1.65786 0.00142 0.00000 0.34118 0.33530 -1.32256 D5 2.58508 0.00073 0.00000 0.33603 0.33219 2.91727 D6 2.69676 0.00286 0.00000 0.42250 0.41562 3.11238 D7 0.60190 0.00354 0.00000 0.41707 0.41340 1.01530 D8 -1.43834 0.00285 0.00000 0.41192 0.41029 -1.02805 D9 -1.83293 0.00174 0.00000 0.30398 0.31047 -1.52246 D10 0.03931 0.00268 0.00000 0.29578 0.30505 0.34436 D11 2.20872 0.00199 0.00000 0.29427 0.30352 2.51224 D12 -0.35860 0.00087 0.00000 -0.04879 -0.04944 -0.40804 D13 3.00781 0.00013 0.00000 -0.05867 -0.05462 2.95319 D14 2.61830 0.00175 0.00000 -0.02036 -0.02604 2.59225 D15 -0.29848 0.00102 0.00000 -0.03025 -0.03123 -0.32971 D16 1.86949 -0.00069 0.00000 -0.10935 -0.10314 1.76636 D17 -2.90246 0.00107 0.00000 -0.02983 -0.03320 -2.93566 D18 -0.01271 -0.00053 0.00000 -0.04539 -0.04555 -0.05826 D19 -1.09977 -0.00161 0.00000 -0.13908 -0.12748 -1.22725 D20 0.41146 0.00015 0.00000 -0.05956 -0.05754 0.35392 D21 -2.98197 -0.00145 0.00000 -0.07512 -0.06990 -3.05187 D22 1.44282 0.00048 0.00000 0.03225 0.01838 1.46119 D23 -0.39897 0.00022 0.00000 0.01932 0.01690 -0.38206 D24 2.76067 0.00204 0.00000 0.01138 0.00576 2.76644 D25 -1.45998 -0.00040 0.00000 0.02050 0.01185 -1.44813 D26 2.98142 -0.00066 0.00000 0.00757 0.01038 2.99180 D27 -0.14212 0.00116 0.00000 -0.00037 -0.00076 -0.14288 D28 0.18151 -0.00115 0.00000 0.00841 0.00846 0.18998 D29 -3.00889 -0.00098 0.00000 0.00063 0.00069 -3.00821 D30 2.98444 0.00084 0.00000 -0.00728 -0.00734 2.97710 D31 -0.20597 0.00102 0.00000 -0.01506 -0.01511 -0.22108 D32 -1.15266 0.00364 0.00000 -0.23187 -0.23143 -1.38409 D33 2.00860 0.00328 0.00000 -0.15974 -0.15750 1.85110 D34 2.29234 0.00246 0.00000 -0.22545 -0.22782 2.06452 D35 -0.82959 0.00210 0.00000 -0.15332 -0.15389 -0.98348 D36 -3.11621 -0.00532 0.00000 0.06455 0.07063 -3.04558 D37 -1.86433 -0.00235 0.00000 0.08715 0.08490 -1.77943 D38 1.26057 -0.00402 0.00000 0.09437 0.09517 1.35574 D39 -0.27606 -0.00406 0.00000 0.05749 0.06669 -0.20937 D40 0.97581 -0.00109 0.00000 0.08009 0.08096 1.05677 D41 -2.18247 -0.00276 0.00000 0.08731 0.09123 -2.09124 D42 -3.09124 -0.00073 0.00000 0.07216 0.07442 -3.01681 D43 0.02682 -0.00068 0.00000 0.06819 0.07045 0.09727 D44 0.02776 -0.00033 0.00000 -0.01141 -0.01367 0.01409 D45 -3.13738 -0.00027 0.00000 -0.01538 -0.01764 3.12817 D46 1.77214 -0.00103 0.00000 0.12990 0.11708 1.88922 D47 0.17080 -0.00234 0.00000 0.14556 0.14618 0.31697 D48 -2.72797 -0.00074 0.00000 0.15639 0.15289 -2.57508 D49 -1.34946 -0.00138 0.00000 0.20348 0.19348 -1.15598 D50 -2.95080 -0.00269 0.00000 0.21914 0.22258 -2.72822 D51 0.43361 -0.00109 0.00000 0.22996 0.22930 0.66291 Item Value Threshold Converged? Maximum Force 0.006007 0.000450 NO RMS Force 0.001662 0.000300 NO Maximum Displacement 1.360643 0.001800 NO RMS Displacement 0.214847 0.001200 NO Predicted change in Energy=-1.609706D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.918940 -0.290513 0.369240 2 8 0 1.307953 -1.122932 -0.639047 3 8 0 2.463592 1.023894 0.316322 4 6 0 -0.455509 -1.279672 1.353981 5 1 0 -0.336976 -1.989324 2.169117 6 6 0 -0.749252 -1.798190 0.013918 7 1 0 -0.464024 -2.822526 -0.208038 8 6 0 -1.654252 0.368073 -0.398157 9 6 0 -2.951511 0.672496 -0.346799 10 1 0 -3.331507 1.534451 0.182825 11 1 0 -3.716146 0.115854 -0.868117 12 6 0 -0.605188 1.007034 0.426913 13 6 0 -0.067573 2.199239 0.169464 14 1 0 0.774715 2.611867 0.710248 15 1 0 -0.418932 2.844376 -0.624564 16 6 0 -0.179562 0.047603 1.483673 17 1 0 0.127115 0.482961 2.434324 18 6 0 -1.114226 -0.904837 -0.940232 19 1 0 -1.049024 -1.048956 -2.009267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443215 0.000000 3 O 1.423767 2.618606 0.000000 4 C 2.754299 2.665808 3.860610 0.000000 5 H 3.348832 3.367820 4.511709 1.087245 0.000000 6 C 3.085222 2.261511 4.286954 1.466600 2.202586 7 H 3.524608 2.492848 4.862185 2.195535 2.522148 8 C 3.713534 3.325024 4.230511 2.687385 3.726048 9 C 5.016113 4.631631 5.466859 3.596337 4.500101 10 H 5.561694 5.409413 5.819078 4.190735 5.032849 11 H 5.783631 5.179637 6.357405 4.185327 5.007529 12 C 2.838693 3.055018 3.070819 2.472020 3.476402 13 C 3.191396 3.685456 2.794602 3.695456 4.649220 14 H 3.138367 4.006702 2.351412 4.131818 4.953293 15 H 4.034950 4.326878 3.536717 4.574249 5.583549 16 C 2.399999 2.844081 3.049937 1.361846 2.154921 17 H 2.841386 3.663180 3.199636 2.147899 2.529409 18 C 3.360388 2.450557 4.254376 2.416159 3.383531 19 H 3.878317 2.727328 4.695056 3.423000 4.341681 6 7 8 9 10 6 C 0.000000 7 H 1.086224 0.000000 8 C 2.383596 3.410676 0.000000 9 C 3.329317 4.292089 1.333488 0.000000 10 H 4.219369 5.230534 2.123950 1.080679 0.000000 11 H 3.639233 4.432390 2.129761 1.079948 1.806888 12 C 2.839120 3.884407 1.479711 2.493146 2.787573 13 C 4.058118 5.051515 2.488556 3.303720 3.330974 14 H 4.717622 5.648925 3.487557 4.331659 4.277857 15 H 4.697892 5.682368 2.776571 3.347861 3.294066 16 C 2.427278 3.343717 2.412197 3.380061 3.719903 17 H 3.439482 4.272911 3.348047 4.153132 4.258749 18 C 1.357089 2.153231 1.485184 2.493142 3.482488 19 H 2.178186 2.594649 2.229338 3.057230 4.085217 11 12 13 14 15 11 H 0.000000 12 C 3.485593 0.000000 13 C 4.327719 1.332915 0.000000 14 H 5.374862 2.135393 1.082663 0.000000 15 H 4.286696 2.125117 1.081728 1.805707 0.000000 16 C 4.247705 1.489431 2.523732 2.843287 3.510541 17 H 5.080506 2.200141 2.848351 2.814971 3.902723 18 C 2.795890 2.404881 3.458640 4.319651 3.826183 19 H 3.126108 3.218549 4.032479 4.911559 4.180006 16 17 18 19 16 C 0.000000 17 H 1.089645 0.000000 18 C 2.766957 3.854159 0.000000 19 H 3.762849 4.845160 1.080675 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 1.870256 -0.208058 -0.042389 2 8 0 1.160585 -1.123440 -0.903385 3 8 0 2.357230 1.113140 -0.253117 4 6 0 -0.317457 -1.187685 1.314225 5 1 0 -0.067685 -1.836170 2.150397 6 6 0 -0.767598 -1.804735 0.062212 7 1 0 -0.478868 -2.834264 -0.129069 8 6 0 -1.793686 0.303983 -0.364379 9 6 0 -3.082542 0.577773 -0.159241 10 1 0 -3.418853 1.464137 0.359528 11 1 0 -3.889613 -0.032956 -0.535984 12 6 0 -0.667559 1.025061 0.269206 13 6 0 -0.210354 2.210106 -0.134892 14 1 0 0.681208 2.680551 0.260023 15 1 0 -0.685741 2.789720 -0.914758 16 6 0 -0.072976 0.152027 1.319295 17 1 0 0.341389 0.659629 2.189909 18 6 0 -1.286244 -0.988966 -0.890267 19 1 0 -1.357964 -1.204719 -1.946754 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6888641 0.9688396 0.7714014 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 347.9163760280 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999415 0.010593 -0.006684 0.031838 Ang= 3.92 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) = 0.272543303905E-01 A.U. after 17 cycles NFock= 16 Conv=0.83D-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 0.007409366 -0.006950037 -0.012886752 2 8 0.023247463 0.009316851 0.000473397 3 8 0.002203256 -0.001823528 0.000137897 4 6 -0.002232385 -0.000553047 0.002401992 5 1 0.000352877 0.000229734 -0.000265808 6 6 -0.000159522 0.000812794 -0.004120703 7 1 -0.001432736 -0.000559077 0.000160506 8 6 -0.004589990 -0.002137798 0.002162239 9 6 0.001769395 0.005163183 -0.009011677 10 1 -0.000039023 -0.000134097 0.000082179 11 1 0.000143841 -0.000249195 0.000222309 12 6 0.005204405 0.000951835 0.001398789 13 6 -0.002757435 0.002052718 0.002685391 14 1 -0.000151255 0.001021058 0.001574314 15 1 0.000067154 -0.000271373 -0.000114629 16 6 -0.012492658 0.003550646 0.013187047 17 1 0.001125653 0.000624570 -0.000275879 18 6 -0.012587864 -0.007842315 0.002277351 19 1 -0.005080542 -0.003202922 -0.000087963 ------------------------------------------------------------------- Cartesian Forces: Max 0.023247463 RMS 0.005518573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018302131 RMS 0.003215409 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 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 --- 0.00297 0.00364 0.00946 0.01108 0.01215 Eigenvalues --- 0.01624 0.01700 0.01823 0.01909 0.01950 Eigenvalues --- 0.02237 0.02332 0.02960 0.03198 0.03835 Eigenvalues --- 0.04431 0.04495 0.06068 0.07044 0.07615 Eigenvalues --- 0.08554 0.08616 0.09122 0.10112 0.10366 Eigenvalues --- 0.10730 0.10784 0.10887 0.12753 0.15235 Eigenvalues --- 0.17165 0.25708 0.25997 0.26722 0.26855 Eigenvalues --- 0.26912 0.27659 0.27927 0.28025 0.33357 Eigenvalues --- 0.35063 0.37239 0.38667 0.46414 0.52401 Eigenvalues --- 0.58345 0.65611 0.74995 0.763781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D10 D8 D11 D7 D6 1 0.34199 0.32202 0.31691 0.31082 0.30804 D9 D1 D2 D5 D4 1 0.26696 -0.25633 -0.23578 0.21324 0.20203 RFO step: Lambda0=9.378114554D-03 Lambda=-1.22655624D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.919 Iteration 1 RMS(Cart)= 0.15382700 RMS(Int)= 0.05125589 Iteration 2 RMS(Cart)= 0.06565831 RMS(Int)= 0.00817313 Iteration 3 RMS(Cart)= 0.00501897 RMS(Int)= 0.00660291 Iteration 4 RMS(Cart)= 0.00002313 RMS(Int)= 0.00660289 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.00660289 Iteration 1 RMS(Cart)= 0.00019619 RMS(Int)= 0.00006500 Iteration 2 RMS(Cart)= 0.00003095 RMS(Int)= 0.00007002 Iteration 3 RMS(Cart)= 0.00000644 RMS(Int)= 0.00007225 Iteration 4 RMS(Cart)= 0.00000137 RMS(Int)= 0.00007276 Iteration 5 RMS(Cart)= 0.00000029 RMS(Int)= 0.00007288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72728 -0.00738 0.00000 -0.00770 -0.00619 2.72110 R2 2.69053 -0.00085 0.00000 0.00628 0.00628 2.69681 R3 4.53534 0.01830 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01714 0.00000 0.00000 0.00000 4.63088 R5 2.05460 -0.00031 0.00000 0.00024 0.00024 2.05484 R6 2.77147 0.00413 0.00000 -0.00062 0.00159 2.77306 R7 2.57352 0.00282 0.00000 0.00779 0.00737 2.58089 R8 2.05267 0.00012 0.00000 0.00119 0.00119 2.05385 R9 2.56453 -0.00191 0.00000 -0.01029 -0.00755 2.55697 R10 2.51993 -0.00107 0.00000 0.00233 0.00233 2.52226 R11 2.79625 0.00738 0.00000 0.01881 0.01573 2.81198 R12 2.80659 0.00450 0.00000 0.01000 0.00848 2.81507 R13 2.04219 -0.00005 0.00000 -0.00013 -0.00013 2.04205 R14 2.04081 -0.00008 0.00000 0.00034 0.00034 2.04114 R15 2.51885 0.00056 0.00000 0.00369 0.00369 2.52254 R16 2.81462 0.00160 0.00000 -0.00560 -0.00872 2.80590 R17 2.04594 0.00106 0.00000 -0.00403 -0.00403 2.04190 R18 2.04417 -0.00010 0.00000 0.00040 0.00040 2.04457 R19 2.05913 0.00033 0.00000 -0.00004 -0.00004 2.05909 R20 2.04218 0.00021 0.00000 0.00053 0.00053 2.04271 A1 2.30293 0.00083 0.00000 -0.10477 -0.09743 2.20551 A2 1.60630 0.00119 0.00000 0.02194 -0.01076 1.59555 A3 1.79434 0.00100 0.00000 0.14612 0.15484 1.94918 A4 2.04090 0.00085 0.00000 -0.12515 -0.14972 1.89118 A5 2.06702 -0.00077 0.00000 -0.01290 -0.00913 2.05789 A6 2.14438 -0.00075 0.00000 -0.01321 -0.00876 2.13562 A7 2.06255 0.00151 0.00000 0.02197 0.01241 2.07497 A8 2.05728 -0.00025 0.00000 0.00027 -0.00119 2.05609 A9 2.05280 0.00086 0.00000 -0.00687 -0.00705 2.04575 A10 2.15045 -0.00057 0.00000 0.00385 0.00427 2.15472 A11 2.17688 -0.00001 0.00000 -0.02107 -0.01457 2.16231 A12 2.16935 -0.00093 0.00000 -0.02344 -0.01896 2.15040 A13 1.89212 0.00117 0.00000 0.05261 0.04192 1.93404 A14 2.14484 0.00019 0.00000 0.00240 0.00239 2.14723 A15 2.15620 -0.00026 0.00000 -0.00127 -0.00128 2.15492 A16 1.98092 0.00009 0.00000 -0.00071 -0.00073 1.98020 A17 2.17061 0.00133 0.00000 0.00098 -0.00022 2.17039 A18 1.89658 0.00019 0.00000 0.01991 0.01918 1.91576 A19 2.21172 -0.00149 0.00000 -0.01370 -0.01484 2.19688 A20 2.16301 0.00005 0.00000 0.00149 0.00149 2.16450 A21 2.14624 -0.00018 0.00000 -0.00255 -0.00255 2.14369 A22 1.97365 0.00016 0.00000 0.00109 0.00109 1.97474 A23 1.56644 0.00103 0.00000 0.09665 0.08579 1.65223 A24 1.58196 -0.00249 0.00000 -0.07060 -0.07126 1.51070 A25 1.78781 0.00125 0.00000 -0.00800 0.00225 1.79006 A26 2.09709 -0.00086 0.00000 -0.00079 -0.00089 2.09620 A27 2.12882 0.00062 0.00000 -0.03005 -0.02742 2.10140 A28 2.02869 0.00024 0.00000 0.02505 0.02304 2.05173 A29 1.14744 0.00382 0.00000 -0.00900 -0.01506 1.13238 A30 1.97232 -0.00294 0.00000 0.04114 0.03267 2.00499 A31 1.62089 -0.00003 0.00000 -0.00097 0.00973 1.63062 A32 1.98818 -0.00010 0.00000 -0.00349 -0.00144 1.98674 A33 2.20371 0.00029 0.00000 0.01036 0.01169 2.21540 A34 2.09127 -0.00020 0.00000 -0.00704 -0.01067 2.08061 D1 -1.55357 -0.00428 0.00000 0.16394 0.16934 -1.38424 D2 0.35372 -0.00145 0.00000 0.35131 0.33023 0.68395 D3 0.77452 -0.00174 0.00000 -0.33351 -0.33962 0.43490 D4 -1.32256 -0.00089 0.00000 -0.33363 -0.33605 -1.65861 D5 2.91727 -0.00066 0.00000 -0.34058 -0.34306 2.57421 D6 3.11238 -0.00018 0.00000 -0.39766 -0.40158 2.71081 D7 1.01530 0.00067 0.00000 -0.39778 -0.39801 0.61730 D8 -1.02805 0.00090 0.00000 -0.40473 -0.40502 -1.43307 D9 -1.52246 0.00199 0.00000 -0.33617 -0.32667 -1.84912 D10 0.34436 0.00406 0.00000 -0.35696 -0.34463 -0.00027 D11 2.51224 0.00278 0.00000 -0.35115 -0.33925 2.17299 D12 -0.40804 0.00085 0.00000 0.04533 0.04464 -0.36340 D13 2.95319 0.00074 0.00000 0.05793 0.06214 3.01532 D14 2.59225 0.00070 0.00000 0.01274 0.00693 2.59918 D15 -0.32971 0.00059 0.00000 0.02534 0.02443 -0.30528 D16 1.76636 0.00183 0.00000 0.08708 0.09168 1.85803 D17 -2.93566 -0.00046 0.00000 0.06158 0.05896 -2.87670 D18 -0.05826 -0.00041 0.00000 0.03911 0.03985 -0.01841 D19 -1.22725 0.00198 0.00000 0.12100 0.13107 -1.09618 D20 0.35392 -0.00030 0.00000 0.09551 0.09835 0.45227 D21 -3.05187 -0.00026 0.00000 0.07303 0.07925 -2.97262 D22 1.46119 -0.00198 0.00000 -0.00352 -0.01806 1.44314 D23 -0.38206 0.00008 0.00000 -0.04889 -0.05116 -0.43322 D24 2.76644 0.00115 0.00000 -0.01973 -0.02573 2.74071 D25 -1.44813 -0.00215 0.00000 0.01039 0.00138 -1.44675 D26 2.99180 -0.00010 0.00000 -0.03498 -0.03173 2.96008 D27 -0.14288 0.00098 0.00000 -0.00582 -0.00629 -0.14917 D28 0.18998 -0.00068 0.00000 -0.02787 -0.02796 0.16202 D29 -3.00821 -0.00030 0.00000 -0.01823 -0.01832 -3.02652 D30 2.97710 0.00044 0.00000 0.01308 0.01316 2.99026 D31 -0.22108 0.00082 0.00000 0.02271 0.02280 -0.19828 D32 -1.38409 0.00331 0.00000 0.23466 0.23598 -1.14811 D33 1.85110 0.00309 0.00000 0.15687 0.16004 2.01114 D34 2.06452 0.00268 0.00000 0.21021 0.20850 2.27302 D35 -0.98348 0.00246 0.00000 0.13242 0.13256 -0.85092 D36 -3.04558 -0.00630 0.00000 -0.05250 -0.04543 -3.09102 D37 -1.77943 -0.00296 0.00000 -0.05016 -0.05253 -1.83196 D38 1.35574 -0.00395 0.00000 -0.07719 -0.07573 1.28001 D39 -0.20937 -0.00546 0.00000 -0.02775 -0.01733 -0.22670 D40 1.05677 -0.00212 0.00000 -0.02541 -0.02442 1.03235 D41 -2.09124 -0.00312 0.00000 -0.05243 -0.04762 -2.13886 D42 -3.01681 -0.00151 0.00000 -0.06782 -0.06592 -3.08273 D43 0.09727 -0.00040 0.00000 -0.06654 -0.06464 0.03263 D44 0.01409 -0.00112 0.00000 0.02617 0.02427 0.03835 D45 3.12817 -0.00001 0.00000 0.02745 0.02555 -3.12947 D46 1.88922 -0.00185 0.00000 -0.10155 -0.11340 1.77582 D47 0.31697 -0.00158 0.00000 -0.17231 -0.17130 0.14568 D48 -2.57508 -0.00170 0.00000 -0.14321 -0.14543 -2.72051 D49 -1.15598 -0.00227 0.00000 -0.18273 -0.19180 -1.34778 D50 -2.72822 -0.00200 0.00000 -0.25349 -0.24970 -2.97793 D51 0.66291 -0.00212 0.00000 -0.22439 -0.22384 0.43907 Item Value Threshold Converged? Maximum Force 0.007202 0.000450 NO RMS Force 0.002082 0.000300 NO Maximum Displacement 1.361486 0.001800 NO RMS Displacement 0.206066 0.001200 NO Predicted change in Energy= 6.698860D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.870536 -0.205623 0.193847 2 8 0 1.328625 -1.352266 -0.488044 3 8 0 2.249731 1.033413 -0.404145 4 6 0 -0.473607 -1.293172 1.410713 5 1 0 -0.373172 -1.992913 2.236943 6 6 0 -0.782989 -1.837369 0.083491 7 1 0 -0.562269 -2.885882 -0.098584 8 6 0 -1.562126 0.360321 -0.408389 9 6 0 -2.842645 0.726637 -0.495348 10 1 0 -3.235237 1.613415 -0.018685 11 1 0 -3.576635 0.192280 -1.080494 12 6 0 -0.575491 1.002081 0.502080 13 6 0 -0.159828 2.265802 0.392015 14 1 0 0.595401 2.710930 1.023705 15 1 0 -0.535699 2.943148 -0.363312 16 6 0 -0.117966 0.021051 1.518414 17 1 0 0.267412 0.412676 2.459367 18 6 0 -1.053041 -0.949916 -0.901576 19 1 0 -0.962363 -1.113714 -1.966194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.439942 0.000000 3 O 1.427093 2.558699 0.000000 4 C 2.856315 2.618552 4.015380 0.000000 5 H 3.521771 3.275988 4.797250 1.087373 0.000000 6 C 3.117044 2.240734 4.204351 1.467442 2.197611 7 H 3.631507 2.465591 4.833382 2.196034 2.507556 8 C 3.530742 3.360913 3.870829 2.688502 3.734849 9 C 4.853675 4.660620 5.102422 3.650348 4.578172 10 H 5.424296 5.463002 5.529001 4.256528 5.126877 11 H 5.608381 5.176697 5.925495 4.247524 5.103198 12 C 2.745288 3.185743 2.967171 2.470665 3.467084 13 C 3.204620 4.010039 2.821104 3.715172 4.646065 14 H 3.289516 4.396881 2.754928 4.162378 4.953404 15 H 4.001893 4.684212 3.377480 4.593194 5.581437 16 C 2.400000 2.829223 3.213581 1.365746 2.153477 17 H 2.843393 3.595612 3.537598 2.135112 2.499336 18 C 3.209552 2.450556 3.884499 2.408371 3.376442 19 H 3.676373 2.736870 4.167457 3.416810 4.334338 6 7 8 9 10 6 C 0.000000 7 H 1.086853 0.000000 8 C 2.383032 3.410795 0.000000 9 C 3.339366 4.290434 1.334720 0.000000 10 H 4.234604 5.234006 2.126362 1.080607 0.000000 11 H 3.644008 4.418782 2.130308 1.080127 1.806548 12 C 2.877629 3.934112 1.488038 2.492131 2.778340 13 C 4.161674 5.190616 2.497587 3.217755 3.170555 14 H 4.844686 5.824435 3.497310 4.250306 4.118847 15 H 4.807715 5.835099 2.779673 3.201930 3.028938 16 C 2.440283 3.355942 2.431722 3.460775 3.823045 17 H 3.436689 4.255816 3.402053 4.301321 4.455453 18 C 1.353092 2.152584 1.489671 2.485665 3.480250 19 H 2.181068 2.605498 2.226937 3.014255 4.049195 11 12 13 14 15 11 H 0.000000 12 C 3.488148 0.000000 13 C 4.259383 1.334871 0.000000 14 H 5.308214 2.136175 1.080528 0.000000 15 H 4.162802 2.125612 1.081941 1.804752 0.000000 16 C 4.329669 1.484819 2.511859 2.826496 3.500578 17 H 5.230285 2.211076 2.809012 2.729592 3.875021 18 C 2.775815 2.451244 3.579392 4.452624 3.964002 19 H 3.053605 3.273932 4.198373 5.098433 4.382853 16 17 18 19 16 C 0.000000 17 H 1.089623 0.000000 18 C 2.770107 3.859558 0.000000 19 H 3.760743 4.840227 1.080955 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 1.826233 -0.020860 -0.037703 2 8 0 1.347318 -1.224792 -0.665892 3 8 0 2.058424 1.233076 -0.678269 4 6 0 -0.335920 -1.280932 1.339195 5 1 0 -0.124936 -1.951141 2.169065 6 6 0 -0.675335 -1.878723 0.042727 7 1 0 -0.374589 -2.907848 -0.135327 8 6 0 -1.672829 0.231822 -0.436274 9 6 0 -2.983503 0.483658 -0.450096 10 1 0 -3.423243 1.343204 0.035211 11 1 0 -3.701446 -0.125001 -0.979970 12 6 0 -0.693601 0.976469 0.400905 13 6 0 -0.398039 2.268791 0.244615 14 1 0 0.351661 2.791437 0.821097 15 1 0 -0.876668 2.894340 -0.497139 16 6 0 -0.091411 0.061228 1.403097 17 1 0 0.313804 0.505235 2.311907 18 6 0 -1.081011 -1.039735 -0.938284 19 1 0 -1.040334 -1.218214 -2.003626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5514374 1.0239026 0.7992690 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 347.9880582913 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999430 -0.007964 0.011041 -0.030907 Ang= -3.87 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) = 0.285033677557E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-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 0.010221790 -0.005250485 -0.011384208 2 8 0.020420879 0.003323210 -0.004585043 3 8 0.003526380 -0.000004981 0.002919579 4 6 0.000951716 0.000490867 0.002226008 5 1 0.000736307 0.000063472 -0.000163024 6 6 0.001969850 0.000503459 0.000476035 7 1 -0.001107835 -0.000438042 0.000296682 8 6 -0.000045494 -0.001113238 0.002018945 9 6 0.003336669 0.004337213 -0.007787465 10 1 0.000051960 -0.000134014 0.000068479 11 1 0.000102935 -0.000191460 0.000258858 12 6 0.001141182 -0.001801165 -0.000269448 13 6 -0.003102168 0.000938082 0.002344630 14 1 -0.000446589 0.000263217 0.000691924 15 1 0.000292530 -0.000144405 -0.000288175 16 6 -0.015759988 -0.000295624 0.013314806 17 1 0.000169116 0.002184563 -0.000950852 18 6 -0.017281510 0.000770719 0.000856068 19 1 -0.005177731 -0.003501386 -0.000043800 ------------------------------------------------------------------- Cartesian Forces: Max 0.020420879 RMS 0.005351402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019561694 RMS 0.003012566 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 22 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 --- 0.00174 0.00348 0.00951 0.01089 0.01300 Eigenvalues --- 0.01652 0.01710 0.01849 0.01927 0.01955 Eigenvalues --- 0.02239 0.02382 0.02952 0.03479 0.04047 Eigenvalues --- 0.04439 0.04573 0.06073 0.07009 0.07707 Eigenvalues --- 0.08556 0.08616 0.09336 0.10267 0.10562 Eigenvalues --- 0.10739 0.10846 0.10902 0.12888 0.15387 Eigenvalues --- 0.17323 0.25744 0.26038 0.26770 0.26857 Eigenvalues --- 0.26914 0.27652 0.27927 0.28028 0.33534 Eigenvalues --- 0.35187 0.37815 0.39010 0.46105 0.52385 Eigenvalues --- 0.58581 0.65589 0.75047 0.763851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D38 D36 D37 D1 D10 1 0.33911 0.32238 0.25146 0.25006 -0.24908 D41 D11 D39 D32 D33 1 0.24791 -0.24323 0.23118 -0.22904 -0.22831 RFO step: Lambda0=1.554690624D-02 Lambda=-1.10283692D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10431779 RMS(Int)= 0.03088145 Iteration 2 RMS(Cart)= 0.04543193 RMS(Int)= 0.00237133 Iteration 3 RMS(Cart)= 0.00147075 RMS(Int)= 0.00215232 Iteration 4 RMS(Cart)= 0.00000165 RMS(Int)= 0.00215232 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00215232 Iteration 1 RMS(Cart)= 0.00014485 RMS(Int)= 0.00005644 Iteration 2 RMS(Cart)= 0.00002651 RMS(Int)= 0.00006093 Iteration 3 RMS(Cart)= 0.00000558 RMS(Int)= 0.00006293 Iteration 4 RMS(Cart)= 0.00000119 RMS(Int)= 0.00006340 Iteration 5 RMS(Cart)= 0.00000025 RMS(Int)= 0.00006350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72110 -0.00202 0.00000 -0.00258 -0.00231 2.71878 R2 2.69681 -0.00029 0.00000 -0.00285 -0.00285 2.69396 R3 4.53534 0.01956 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01743 0.00000 0.00000 0.00000 4.63088 R5 2.05484 -0.00010 0.00000 -0.00369 -0.00369 2.05114 R6 2.77306 0.00184 0.00000 0.02754 0.02609 2.79916 R7 2.58089 -0.00054 0.00000 0.00254 0.00206 2.58295 R8 2.05385 0.00015 0.00000 -0.00105 -0.00105 2.05280 R9 2.55697 0.00191 0.00000 0.01482 0.01402 2.57099 R10 2.52226 -0.00176 0.00000 -0.00888 -0.00888 2.51338 R11 2.81198 0.00158 0.00000 -0.00130 -0.00019 2.81180 R12 2.81507 0.00053 0.00000 0.01188 0.01157 2.82664 R13 2.04205 -0.00010 0.00000 -0.00065 -0.00065 2.04140 R14 2.04114 -0.00012 0.00000 -0.00038 -0.00038 2.04076 R15 2.52254 -0.00024 0.00000 -0.00727 -0.00727 2.51527 R16 2.80590 0.00135 0.00000 0.00669 0.00738 2.81328 R17 2.04190 0.00020 0.00000 0.00169 0.00169 2.04359 R18 2.04457 0.00001 0.00000 0.00113 0.00113 2.04570 R19 2.05909 0.00002 0.00000 -0.00243 -0.00243 2.05666 R20 2.04271 0.00014 0.00000 -0.00874 -0.00874 2.03397 A1 2.20551 0.00186 0.00000 0.01712 0.00913 2.21463 A2 1.59555 -0.00022 0.00000 -0.05942 -0.05879 1.53676 A3 1.94918 0.00039 0.00000 -0.07417 -0.07679 1.87239 A4 1.89118 0.00063 0.00000 -0.00316 -0.00891 1.88227 A5 2.05789 -0.00023 0.00000 0.00561 0.00611 2.06400 A6 2.13562 -0.00049 0.00000 0.00988 0.01063 2.14625 A7 2.07497 0.00085 0.00000 -0.02160 -0.02356 2.05141 A8 2.05609 -0.00012 0.00000 -0.00389 -0.00323 2.05286 A9 2.04575 0.00056 0.00000 -0.01491 -0.01694 2.02881 A10 2.15472 -0.00027 0.00000 0.00992 0.01031 2.16503 A11 2.16231 -0.00076 0.00000 -0.00081 -0.00296 2.15935 A12 2.15040 -0.00051 0.00000 0.00829 0.00518 2.15558 A13 1.93404 0.00138 0.00000 -0.04802 -0.05484 1.87920 A14 2.14723 0.00003 0.00000 -0.00049 -0.00064 2.14659 A15 2.15492 -0.00014 0.00000 -0.00190 -0.00204 2.15287 A16 1.98020 0.00012 0.00000 0.00118 0.00103 1.98123 A17 2.17039 -0.00023 0.00000 0.01061 0.01213 2.18252 A18 1.91576 0.00086 0.00000 -0.02597 -0.02931 1.88645 A19 2.19688 -0.00062 0.00000 0.01577 0.01731 2.21419 A20 2.16450 -0.00007 0.00000 0.00617 0.00612 2.17062 A21 2.14369 0.00001 0.00000 -0.00078 -0.00083 2.14286 A22 1.97474 0.00007 0.00000 -0.00500 -0.00505 1.96969 A23 1.65223 0.00049 0.00000 0.04932 0.05143 1.70366 A24 1.51070 -0.00082 0.00000 0.01147 0.00978 1.52048 A25 1.79006 0.00013 0.00000 -0.06737 -0.06726 1.72279 A26 2.09620 -0.00033 0.00000 -0.01580 -0.01784 2.07837 A27 2.10140 0.00047 0.00000 0.01362 0.01399 2.11539 A28 2.05173 -0.00011 0.00000 0.00309 0.00476 2.05649 A29 1.13238 0.00273 0.00000 -0.02808 -0.02393 1.10845 A30 2.00499 -0.00197 0.00000 0.05099 0.04558 2.05057 A31 1.63062 -0.00046 0.00000 -0.12705 -0.12144 1.50919 A32 1.98674 -0.00028 0.00000 -0.05271 -0.05633 1.93040 A33 2.21540 0.00003 0.00000 0.03619 0.02856 2.24396 A34 2.08061 0.00024 0.00000 0.02097 0.02051 2.10112 D1 -1.38424 -0.00369 0.00000 0.22423 0.22332 -1.16091 D2 0.68395 -0.00257 0.00000 0.08354 0.07929 0.76324 D3 0.43490 0.00010 0.00000 -0.06896 -0.06845 0.36645 D4 -1.65861 0.00049 0.00000 -0.05268 -0.05127 -1.70987 D5 2.57421 0.00078 0.00000 -0.05514 -0.05550 2.51871 D6 2.71081 0.00223 0.00000 -0.10925 -0.10684 2.60397 D7 0.61730 0.00263 0.00000 -0.09297 -0.08965 0.52765 D8 -1.43307 0.00291 0.00000 -0.09543 -0.09388 -1.52695 D9 -1.84912 0.00248 0.00000 -0.12185 -0.12134 -1.97046 D10 -0.00027 0.00380 0.00000 -0.21079 -0.21443 -0.21470 D11 2.17299 0.00303 0.00000 -0.24302 -0.24743 1.92555 D12 -0.36340 0.00080 0.00000 -0.05030 -0.04999 -0.41338 D13 3.01532 0.00010 0.00000 -0.01289 -0.01216 3.00317 D14 2.59918 0.00150 0.00000 -0.08608 -0.08566 2.51352 D15 -0.30528 0.00080 0.00000 -0.04867 -0.04783 -0.35311 D16 1.85803 0.00031 0.00000 0.00901 0.01061 1.86865 D17 -2.87670 -0.00038 0.00000 0.04973 0.04922 -2.82747 D18 -0.01841 -0.00029 0.00000 0.05392 0.05370 0.03530 D19 -1.09618 -0.00047 0.00000 0.04713 0.04882 -1.04736 D20 0.45227 -0.00116 0.00000 0.08784 0.08743 0.53970 D21 -2.97262 -0.00106 0.00000 0.09204 0.09191 -2.88071 D22 1.44314 -0.00026 0.00000 -0.00035 -0.00125 1.44188 D23 -0.43322 0.00105 0.00000 -0.06864 -0.06782 -0.50104 D24 2.74071 0.00154 0.00000 -0.23319 -0.23486 2.50586 D25 -1.44675 -0.00103 0.00000 0.04166 0.04162 -1.40513 D26 2.96008 0.00028 0.00000 -0.02662 -0.02495 2.93513 D27 -0.14917 0.00077 0.00000 -0.19117 -0.19199 -0.34116 D28 0.16202 -0.00046 0.00000 0.13317 0.13529 0.29731 D29 -3.02652 -0.00011 0.00000 0.09925 0.10137 -2.92515 D30 2.99026 0.00026 0.00000 -0.04511 -0.04724 2.94302 D31 -0.19828 0.00061 0.00000 -0.07904 -0.08116 -0.27944 D32 -1.14811 0.00282 0.00000 -0.25330 -0.25153 -1.39964 D33 2.01114 0.00236 0.00000 -0.27740 -0.27469 1.73645 D34 2.27302 0.00243 0.00000 -0.10216 -0.10160 2.17142 D35 -0.85092 0.00197 0.00000 -0.12625 -0.12476 -0.97567 D36 -3.09102 -0.00577 0.00000 0.34796 0.34903 -2.74198 D37 -1.83196 -0.00336 0.00000 0.31364 0.31220 -1.51977 D38 1.28001 -0.00382 0.00000 0.46478 0.46383 1.74384 D39 -0.22670 -0.00543 0.00000 0.19640 0.19799 -0.02871 D40 1.03235 -0.00302 0.00000 0.16208 0.16116 1.19351 D41 -2.13886 -0.00348 0.00000 0.31322 0.31279 -1.82607 D42 -3.08273 -0.00098 0.00000 0.00096 0.00121 -3.08152 D43 0.03263 -0.00065 0.00000 0.02076 0.02102 0.05364 D44 0.03835 -0.00043 0.00000 0.02851 0.02825 0.06661 D45 -3.12947 -0.00010 0.00000 0.04831 0.04806 -3.08142 D46 1.77582 -0.00059 0.00000 0.06662 0.06680 1.84262 D47 0.14568 -0.00070 0.00000 0.00256 0.00207 0.14774 D48 -2.72051 -0.00089 0.00000 -0.00331 -0.00390 -2.72441 D49 -1.34778 -0.00107 0.00000 0.04215 0.04319 -1.30459 D50 -2.97793 -0.00117 0.00000 -0.02191 -0.02155 -2.99948 D51 0.43907 -0.00136 0.00000 -0.02778 -0.02751 0.41156 Item Value Threshold Converged? Maximum Force 0.005005 0.000450 NO RMS Force 0.001552 0.000300 NO Maximum Displacement 0.619552 0.001800 NO RMS Displacement 0.142484 0.001200 NO Predicted change in Energy= 1.598055D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.897121 -0.238165 0.264542 2 8 0 1.323201 -1.408193 -0.345014 3 8 0 2.186119 1.004097 -0.372289 4 6 0 -0.606634 -1.246127 1.365724 5 1 0 -0.611570 -1.940509 2.199955 6 6 0 -0.825883 -1.784940 0.003478 7 1 0 -0.594121 -2.832422 -0.167121 8 6 0 -1.566896 0.398105 -0.450259 9 6 0 -2.875110 0.608913 -0.335820 10 1 0 -3.290981 1.441302 0.212949 11 1 0 -3.619278 0.010051 -0.839624 12 6 0 -0.548083 1.030818 0.430454 13 6 0 -0.085477 2.271531 0.295371 14 1 0 0.693644 2.702735 0.908974 15 1 0 -0.455836 2.956445 -0.456705 16 6 0 -0.158356 0.040754 1.471694 17 1 0 0.249726 0.420497 2.406438 18 6 0 -0.978440 -0.867095 -0.989130 19 1 0 -0.634510 -0.916901 -2.007814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.438717 0.000000 3 O 1.425583 2.562131 0.000000 4 C 2.915027 2.584019 3.985432 0.000000 5 H 3.596851 3.240921 4.807724 1.085418 0.000000 6 C 3.142518 2.209513 4.122146 1.481250 2.212384 7 H 3.622539 2.395036 4.742437 2.205924 2.529597 8 C 3.593772 3.409758 3.802424 2.631235 3.661338 9 C 4.883868 4.657748 5.076765 3.388570 4.248920 10 H 5.453410 5.451754 5.525602 3.969494 4.750166 11 H 5.631292 5.165670 5.908398 3.939234 4.700003 12 C 2.759868 3.170462 2.849732 2.462242 3.458894 13 C 3.198471 3.991846 2.685574 3.713647 4.652472 14 H 3.242305 4.343794 2.598939 4.182446 4.992988 15 H 4.032634 4.714606 3.286139 4.583186 5.573352 16 C 2.400000 2.755882 3.134464 1.366838 2.158974 17 H 2.781271 3.473751 3.436791 2.143379 2.521670 18 C 3.199391 2.450556 3.727773 2.413968 3.384830 19 H 3.468925 2.615130 3.784326 3.389679 4.330545 6 7 8 9 10 6 C 0.000000 7 H 1.086295 0.000000 8 C 2.349609 3.385670 0.000000 9 C 3.169382 4.132088 1.330022 0.000000 10 H 4.065614 5.067763 2.121456 1.080263 0.000000 11 H 3.425765 4.205173 2.124727 1.079926 1.806701 12 C 2.861463 3.909455 1.487938 2.486008 2.781959 13 C 4.133806 5.150043 2.502056 3.308285 3.312300 14 H 4.823702 5.783967 3.502695 4.320834 4.237087 15 H 4.778015 5.797755 2.789193 3.373190 3.283618 16 C 2.436064 3.336277 2.409479 3.312200 3.655040 17 H 3.434400 4.232820 3.385459 4.161740 4.288362 18 C 1.360509 2.164696 1.495792 2.490535 3.481599 19 H 2.198957 2.656878 2.241554 3.184958 4.189242 11 12 13 14 15 11 H 0.000000 12 C 3.476680 0.000000 13 C 4.346292 1.331022 0.000000 14 H 5.376750 2.136861 1.081423 0.000000 15 H 4.339958 2.122169 1.082539 1.802984 0.000000 16 C 4.161864 1.488723 2.522977 2.851087 3.508343 17 H 5.067008 2.216642 2.827594 2.765514 3.889272 18 C 2.786711 2.408838 3.506892 4.375197 3.895645 19 H 3.336577 3.121895 3.971422 4.834605 4.176203 16 17 18 19 16 C 0.000000 17 H 1.088339 0.000000 18 C 2.748160 3.833558 0.000000 19 H 3.640165 4.696396 1.076330 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 1.862508 -0.090350 0.032766 2 8 0 1.332225 -1.301464 -0.534606 3 8 0 2.035871 1.160340 -0.629056 4 6 0 -0.507261 -1.242701 1.279228 5 1 0 -0.421880 -1.926314 2.117986 6 6 0 -0.765912 -1.810056 -0.064391 7 1 0 -0.477162 -2.842581 -0.239186 8 6 0 -1.669171 0.316066 -0.493794 9 6 0 -2.979958 0.444567 -0.308633 10 1 0 -3.417619 1.255107 0.255677 11 1 0 -3.710707 -0.206180 -0.765550 12 6 0 -0.646249 1.022409 0.323929 13 6 0 -0.272270 2.288385 0.153444 14 1 0 0.510084 2.775314 0.719392 15 1 0 -0.726492 2.939634 -0.582388 16 6 0 -0.137294 0.071218 1.349842 17 1 0 0.296263 0.486909 2.257427 18 6 0 -1.031243 -0.915291 -1.054329 19 1 0 -0.741235 -0.954884 -2.090096 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6098475 1.0340692 0.8039103 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.7266908846 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999824 -0.000852 0.010558 0.015509 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) = 0.473191935205E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 1.0014 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 0.007358928 -0.006557603 -0.007328265 2 8 0.025229663 0.000790701 -0.006499278 3 8 0.006545120 0.000376060 0.001064765 4 6 0.001008376 -0.002928835 -0.003751751 5 1 0.001152087 -0.000295925 -0.000439500 6 6 0.002551245 0.004989028 0.000232309 7 1 -0.000901286 0.000155792 0.000434564 8 6 0.006317603 -0.007743422 0.006239582 9 6 -0.003453268 0.008824734 -0.011722205 10 1 -0.000260300 -0.000097449 0.000430728 11 1 -0.000230744 0.000014590 -0.000229521 12 6 -0.000538451 0.000431597 0.002104298 13 6 -0.003112124 0.005205187 0.003239225 14 1 -0.000521212 -0.000205246 0.000561452 15 1 0.001045345 -0.000715124 -0.000942280 16 6 -0.015816302 0.002375458 0.013008156 17 1 -0.001923025 0.002121905 -0.000002778 18 6 -0.014350402 -0.000020561 0.007278148 19 1 -0.010101255 -0.006720887 -0.003677649 ------------------------------------------------------------------- Cartesian Forces: Max 0.025229663 RMS 0.006222007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022186113 RMS 0.003746531 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 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 --- 0.00334 0.00555 0.00971 0.01083 0.01341 Eigenvalues --- 0.01653 0.01709 0.01847 0.01928 0.01954 Eigenvalues --- 0.02235 0.02350 0.02926 0.03450 0.04026 Eigenvalues --- 0.04432 0.04571 0.06060 0.06712 0.07648 Eigenvalues --- 0.08541 0.08612 0.09028 0.09843 0.10301 Eigenvalues --- 0.10617 0.10727 0.10873 0.12450 0.14616 Eigenvalues --- 0.17149 0.25641 0.26021 0.26733 0.26855 Eigenvalues --- 0.26912 0.27616 0.27927 0.28025 0.33241 Eigenvalues --- 0.34448 0.37445 0.38662 0.45763 0.52366 Eigenvalues --- 0.58118 0.65486 0.75008 0.764151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D7 D6 D10 D9 1 0.32755 0.32473 0.31729 0.28061 0.25991 D11 D5 D4 D3 D2 1 0.25810 0.24648 0.24367 0.23623 -0.21491 RFO step: Lambda0=7.478996892D-03 Lambda=-1.80442109D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.759 Iteration 1 RMS(Cart)= 0.18191658 RMS(Int)= 0.02768243 Iteration 2 RMS(Cart)= 0.04196295 RMS(Int)= 0.00399403 Iteration 3 RMS(Cart)= 0.00128019 RMS(Int)= 0.00383922 Iteration 4 RMS(Cart)= 0.00000325 RMS(Int)= 0.00383922 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00383922 Iteration 1 RMS(Cart)= 0.00004118 RMS(Int)= 0.00001558 Iteration 2 RMS(Cart)= 0.00000703 RMS(Int)= 0.00001677 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00001728 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00001739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71878 -0.00125 0.00000 0.01070 0.01182 2.73060 R2 2.69396 0.00118 0.00000 0.00675 0.00675 2.70071 R3 4.53534 0.02219 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01900 0.00000 0.00000 0.00000 4.63088 R5 2.05114 -0.00015 0.00000 0.00332 0.00332 2.05446 R6 2.79916 -0.00233 0.00000 -0.01958 -0.01892 2.78024 R7 2.58295 0.00130 0.00000 -0.00439 -0.00456 2.57839 R8 2.05280 -0.00041 0.00000 0.00127 0.00127 2.05407 R9 2.57099 -0.00347 0.00000 -0.00342 -0.00233 2.56865 R10 2.51338 0.00427 0.00000 0.00889 0.00889 2.52227 R11 2.81180 0.00400 0.00000 -0.00163 -0.00332 2.80847 R12 2.82664 0.00196 0.00000 -0.01367 -0.01412 2.81251 R13 2.04140 0.00024 0.00000 0.00013 0.00013 2.04153 R14 2.04076 0.00026 0.00000 0.00030 0.00030 2.04107 R15 2.51527 0.00280 0.00000 0.00818 0.00818 2.52345 R16 2.81328 0.00186 0.00000 -0.01078 -0.01155 2.80172 R17 2.04359 -0.00014 0.00000 -0.00713 -0.00713 2.03647 R18 2.04570 -0.00016 0.00000 -0.00049 -0.00049 2.04521 R19 2.05666 0.00002 0.00000 0.00140 0.00140 2.05806 R20 2.03397 0.00056 0.00000 0.00605 0.00605 2.04002 A1 2.21463 0.00197 0.00000 -0.05207 -0.04758 2.16706 A2 1.53676 0.00029 0.00000 -0.03363 -0.05022 1.48653 A3 1.87239 0.00296 0.00000 0.15886 0.15809 2.03048 A4 1.88227 0.00086 0.00000 -0.14230 -0.15384 1.72843 A5 2.06400 -0.00129 0.00000 -0.00597 -0.00367 2.06033 A6 2.14625 -0.00111 0.00000 -0.01043 -0.00804 2.13821 A7 2.05141 0.00272 0.00000 0.01500 0.00969 2.06109 A8 2.05286 -0.00029 0.00000 0.00059 0.00014 2.05300 A9 2.02881 0.00125 0.00000 0.00781 0.00654 2.03535 A10 2.16503 -0.00054 0.00000 -0.00386 -0.00293 2.16210 A11 2.15935 -0.00136 0.00000 -0.01548 -0.01199 2.14736 A12 2.15558 -0.00060 0.00000 -0.01814 -0.01492 2.14066 A13 1.87920 0.00270 0.00000 0.07490 0.06355 1.94275 A14 2.14659 0.00018 0.00000 0.00194 0.00188 2.14847 A15 2.15287 0.00000 0.00000 0.00021 0.00016 2.15303 A16 1.98123 -0.00017 0.00000 -0.00084 -0.00090 1.98033 A17 2.18252 0.00095 0.00000 -0.01022 -0.00802 2.17450 A18 1.88645 -0.00098 0.00000 0.03709 0.03168 1.91813 A19 2.21419 0.00002 0.00000 -0.02715 -0.02521 2.18899 A20 2.17062 -0.00048 0.00000 -0.00558 -0.00570 2.16493 A21 2.14286 0.00009 0.00000 0.00009 -0.00003 2.14283 A22 1.96969 0.00039 0.00000 0.00535 0.00523 1.97492 A23 1.70366 -0.00272 0.00000 0.01650 0.01065 1.71431 A24 1.52048 0.00158 0.00000 -0.05780 -0.05826 1.46222 A25 1.72279 0.00129 0.00000 0.04091 0.04650 1.76930 A26 2.07837 -0.00078 0.00000 0.02037 0.01852 2.09689 A27 2.11539 0.00094 0.00000 -0.02450 -0.02376 2.09163 A28 2.05649 -0.00021 0.00000 0.00431 0.00587 2.06236 A29 1.10845 0.00166 0.00000 -0.02443 -0.02502 1.08343 A30 2.05057 -0.00065 0.00000 -0.01808 -0.02464 2.02593 A31 1.50919 0.00023 0.00000 0.08543 0.09131 1.60049 A32 1.93040 0.00047 0.00000 0.04236 0.04012 1.97052 A33 2.24396 -0.00061 0.00000 -0.01485 -0.01495 2.22901 A34 2.10112 0.00040 0.00000 -0.01787 -0.01871 2.08241 D1 -1.16091 -0.00864 0.00000 0.04490 0.04341 -1.11751 D2 0.76324 -0.00416 0.00000 0.20817 0.19159 0.95483 D3 0.36645 -0.00077 0.00000 -0.24627 -0.24542 0.12103 D4 -1.70987 -0.00013 0.00000 -0.25988 -0.25730 -1.96717 D5 2.51871 -0.00019 0.00000 -0.25673 -0.25417 2.26454 D6 2.60397 0.00204 0.00000 -0.28221 -0.28478 2.31919 D7 0.52765 0.00268 0.00000 -0.29581 -0.29666 0.23099 D8 -1.52695 0.00262 0.00000 -0.29267 -0.29353 -1.82049 D9 -1.97046 0.00314 0.00000 -0.21703 -0.21350 -2.18396 D10 -0.21470 0.00469 0.00000 -0.16946 -0.16539 -0.38008 D11 1.92555 0.00512 0.00000 -0.14543 -0.14064 1.78492 D12 -0.41338 0.00094 0.00000 0.08550 0.08462 -0.32876 D13 3.00317 -0.00051 0.00000 0.06945 0.07092 3.07409 D14 2.51352 0.00239 0.00000 0.07728 0.07380 2.58732 D15 -0.35311 0.00094 0.00000 0.06123 0.06010 -0.29301 D16 1.86865 -0.00055 0.00000 0.06184 0.06416 1.93281 D17 -2.82747 -0.00037 0.00000 0.00731 0.00519 -2.82229 D18 0.03530 -0.00060 0.00000 0.00888 0.00878 0.04408 D19 -1.04736 -0.00208 0.00000 0.06967 0.07478 -0.97258 D20 0.53970 -0.00189 0.00000 0.01515 0.01581 0.55551 D21 -2.88071 -0.00212 0.00000 0.01672 0.01940 -2.86131 D22 1.44188 0.00094 0.00000 -0.04276 -0.05146 1.39042 D23 -0.50104 0.00152 0.00000 -0.00066 -0.00103 -0.50207 D24 2.50586 0.00390 0.00000 0.08262 0.07921 2.58506 D25 -1.40513 -0.00068 0.00000 -0.06090 -0.06678 -1.47191 D26 2.93513 -0.00010 0.00000 -0.01880 -0.01634 2.91878 D27 -0.34116 0.00228 0.00000 0.06448 0.06389 -0.27727 D28 0.29731 -0.00167 0.00000 -0.08630 -0.08420 0.21310 D29 -2.92515 -0.00146 0.00000 -0.06522 -0.06312 -2.98827 D30 2.94302 0.00095 0.00000 0.04168 0.03958 2.98260 D31 -0.27944 0.00116 0.00000 0.06276 0.06066 -0.21878 D32 -1.39964 0.00470 0.00000 0.33767 0.33833 -1.06131 D33 1.73645 0.00497 0.00000 0.28476 0.28646 2.02291 D34 2.17142 0.00305 0.00000 0.24575 0.24367 2.41509 D35 -0.97567 0.00333 0.00000 0.19284 0.19180 -0.78387 D36 -2.74198 -0.00682 0.00000 -0.20493 -0.20303 -2.94501 D37 -1.51977 -0.00486 0.00000 -0.21909 -0.22190 -1.74166 D38 1.74384 -0.00693 0.00000 -0.29427 -0.29450 1.44934 D39 -0.02871 -0.00541 0.00000 -0.11252 -0.10801 -0.13672 D40 1.19351 -0.00345 0.00000 -0.12668 -0.12688 1.06663 D41 -1.82607 -0.00552 0.00000 -0.20187 -0.19949 -2.02556 D42 -3.08152 -0.00039 0.00000 -0.03951 -0.03802 -3.11954 D43 0.05364 -0.00119 0.00000 -0.06983 -0.06834 -0.01470 D44 0.06661 -0.00071 0.00000 0.02315 0.02166 0.08826 D45 -3.08142 -0.00151 0.00000 -0.00718 -0.00867 -3.09009 D46 1.84262 -0.00252 0.00000 -0.15139 -0.15947 1.68315 D47 0.14774 -0.00027 0.00000 -0.13862 -0.13864 0.00910 D48 -2.72441 -0.00024 0.00000 -0.13541 -0.13740 -2.86181 D49 -1.30459 -0.00224 0.00000 -0.20545 -0.21180 -1.51640 D50 -2.99948 0.00001 0.00000 -0.19268 -0.19097 3.09274 D51 0.41156 0.00005 0.00000 -0.18947 -0.18973 0.22183 Item Value Threshold Converged? Maximum Force 0.008125 0.000450 NO RMS Force 0.002405 0.000300 NO Maximum Displacement 1.076849 0.001800 NO RMS Displacement 0.213547 0.001200 NO Predicted change in Energy=-4.828197D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.813844 -0.170309 0.049019 2 8 0 1.320278 -1.501437 -0.220114 3 8 0 1.952215 0.849961 -0.942133 4 6 0 -0.513838 -1.274554 1.434986 5 1 0 -0.447816 -1.964494 2.272585 6 6 0 -0.806025 -1.828579 0.103736 7 1 0 -0.635333 -2.891202 -0.048566 8 6 0 -1.477671 0.382528 -0.441433 9 6 0 -2.761580 0.731628 -0.547289 10 1 0 -3.171580 1.618854 -0.087025 11 1 0 -3.478227 0.186007 -1.143358 12 6 0 -0.541972 1.018414 0.522336 13 6 0 -0.227370 2.316157 0.529653 14 1 0 0.467504 2.764547 1.220615 15 1 0 -0.627181 3.019990 -0.188746 16 6 0 -0.079233 0.016489 1.512360 17 1 0 0.390696 0.376238 2.426602 18 6 0 -0.962386 -0.933701 -0.907387 19 1 0 -0.715690 -1.065640 -1.950039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444971 0.000000 3 O 1.429153 2.539631 0.000000 4 C 2.925468 2.480890 4.030592 0.000000 5 H 3.643961 3.090975 4.900583 1.087174 0.000000 6 C 3.101059 2.175561 3.984508 1.471239 2.202429 7 H 3.662138 2.405264 4.635749 2.197553 2.506330 8 C 3.373461 3.380359 3.497615 2.682507 3.732962 9 C 4.701444 4.664246 4.731782 3.606456 4.535886 10 H 5.298496 5.470897 5.251255 4.213303 5.082030 11 H 5.436428 5.169671 5.474580 4.191504 5.047446 12 C 2.680850 3.220071 2.897242 2.468081 3.459766 13 C 3.252703 4.187050 3.011058 3.714148 4.627135 14 H 3.434916 4.582744 3.247689 4.162130 4.930343 15 H 4.024071 4.923097 3.453969 4.592653 5.561961 16 C 2.400000 2.695217 3.293325 1.364426 2.153622 17 H 2.824352 3.375632 3.743144 2.127581 2.491155 18 C 3.033964 2.450556 3.417244 2.409168 3.382239 19 H 3.346101 2.706977 3.435566 3.397467 4.325534 6 7 8 9 10 6 C 0.000000 7 H 1.086969 0.000000 8 C 2.374302 3.403115 0.000000 9 C 3.286744 4.230195 1.334728 0.000000 10 H 4.185335 5.174421 2.126837 1.080330 0.000000 11 H 3.571339 4.330108 2.129213 1.080085 1.806357 12 C 2.889691 3.952182 1.486181 2.480525 2.765264 13 C 4.206552 5.255222 2.499036 3.176910 3.087863 14 H 4.895518 5.900388 3.495729 4.205381 4.033047 15 H 4.860674 5.912860 2.782695 3.149733 2.906458 16 C 2.432431 3.346700 2.430415 3.456669 3.832520 17 H 3.418928 4.225560 3.422932 4.348238 4.533456 18 C 1.359273 2.162487 1.488318 2.477920 3.474057 19 H 2.192767 2.637184 2.225690 3.063257 4.087631 11 12 13 14 15 11 H 0.000000 12 C 3.476929 0.000000 13 C 4.231380 1.335352 0.000000 14 H 5.273143 2.134389 1.077651 0.000000 15 H 4.131732 2.125842 1.082279 1.802744 0.000000 16 C 4.316797 1.482609 2.505221 2.817066 3.495001 17 H 5.267768 2.215511 2.782752 2.676626 3.855586 18 C 2.763853 2.455934 3.628624 4.500002 4.032429 19 H 3.138306 3.238224 4.221833 5.111098 4.449984 16 17 18 19 16 C 0.000000 17 H 1.089079 0.000000 18 C 2.745541 3.829133 0.000000 19 H 3.682972 4.738996 1.079532 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 1.767074 0.267668 -0.039658 2 8 0 1.579087 -1.131279 -0.348768 3 8 0 1.667455 1.322037 -0.999272 4 6 0 -0.246078 -1.366455 1.315046 5 1 0 -0.021741 -2.048958 2.131019 6 6 0 -0.418859 -1.931925 -0.032149 7 1 0 -0.017821 -2.925119 -0.217176 8 6 0 -1.568934 0.089916 -0.508379 9 6 0 -2.899122 0.148118 -0.601709 10 1 0 -3.492049 0.908119 -0.113907 11 1 0 -3.481630 -0.525171 -1.213224 12 6 0 -0.789881 0.888954 0.473125 13 6 0 -0.771113 2.223359 0.519767 14 1 0 -0.187479 2.794248 1.223181 15 1 0 -1.323014 2.841744 -0.176173 16 6 0 -0.108246 -0.013999 1.431341 17 1 0 0.277555 0.413941 2.355525 18 6 0 -0.778180 -1.064629 -1.015159 19 1 0 -0.516865 -1.107592 -2.061705 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4938536 1.0699359 0.8452192 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.7693306085 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996671 -0.005944 0.000649 -0.081311 Ang= -9.35 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) = 0.426287218169E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-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 0.010377474 -0.009585809 -0.011660518 2 8 0.030683956 0.003135962 -0.007885118 3 8 0.004370347 0.000647508 0.002289911 4 6 -0.001005453 -0.001323840 0.001767409 5 1 0.000871280 -0.000162352 -0.000450925 6 6 -0.000708550 0.003208873 -0.003126783 7 1 -0.000725649 -0.000024394 -0.000041114 8 6 -0.002087602 -0.003390723 0.003595619 9 6 0.002451181 0.005687283 -0.009419014 10 1 -0.000097488 -0.000142510 0.000329355 11 1 -0.000007915 -0.000115076 0.000011518 12 6 0.001292210 0.000045384 0.002070576 13 6 -0.000782023 0.000729056 0.000349000 14 1 -0.000616844 0.000593838 0.001642238 15 1 0.000294087 -0.000320531 -0.000297260 16 6 -0.018106113 0.003694787 0.018921201 17 1 -0.001389173 0.003192714 -0.000104045 18 6 -0.015919644 -0.000342706 0.003719717 19 1 -0.008894081 -0.005527463 -0.001711767 ------------------------------------------------------------------- Cartesian Forces: Max 0.030683956 RMS 0.006831748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026130999 RMS 0.004155968 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 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 --- 0.00291 0.00501 0.00982 0.01108 0.01389 Eigenvalues --- 0.01665 0.01712 0.01855 0.01930 0.01956 Eigenvalues --- 0.02240 0.02372 0.02935 0.03433 0.04059 Eigenvalues --- 0.04441 0.04575 0.06047 0.06831 0.07641 Eigenvalues --- 0.08553 0.08612 0.09248 0.10209 0.10503 Eigenvalues --- 0.10737 0.10814 0.10895 0.12775 0.15109 Eigenvalues --- 0.17265 0.25729 0.26052 0.26785 0.26858 Eigenvalues --- 0.26915 0.27622 0.27927 0.28026 0.33340 Eigenvalues --- 0.34993 0.37820 0.39006 0.45185 0.52331 Eigenvalues --- 0.58397 0.65341 0.75074 0.764071000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D32 D6 D7 D8 D50 1 0.29742 -0.26757 -0.26246 -0.25854 -0.23847 D51 D34 D49 D33 D38 1 -0.23816 0.23418 -0.21530 0.21433 -0.18877 RFO step: Lambda0=3.602536369D-03 Lambda=-1.78019234D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.576 Iteration 1 RMS(Cart)= 0.16643754 RMS(Int)= 0.05064057 Iteration 2 RMS(Cart)= 0.06440437 RMS(Int)= 0.00800035 Iteration 3 RMS(Cart)= 0.00580226 RMS(Int)= 0.00541548 Iteration 4 RMS(Cart)= 0.00007367 RMS(Int)= 0.00541493 Iteration 5 RMS(Cart)= 0.00000033 RMS(Int)= 0.00541493 Iteration 1 RMS(Cart)= 0.00023156 RMS(Int)= 0.00009854 Iteration 2 RMS(Cart)= 0.00004576 RMS(Int)= 0.00010624 Iteration 3 RMS(Cart)= 0.00001003 RMS(Int)= 0.00010970 Iteration 4 RMS(Cart)= 0.00000217 RMS(Int)= 0.00011052 Iteration 5 RMS(Cart)= 0.00000047 RMS(Int)= 0.00011070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73060 -0.00561 0.00000 -0.02016 -0.01747 2.71313 R2 2.70071 -0.00070 0.00000 -0.01286 -0.01286 2.68785 R3 4.53534 0.02613 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.02329 0.00000 0.00000 0.00000 4.63088 R5 2.05446 -0.00019 0.00000 -0.00165 -0.00165 2.05281 R6 2.78024 0.00325 0.00000 -0.00147 0.00026 2.78049 R7 2.57839 0.00240 0.00000 0.00047 -0.00201 2.57638 R8 2.05407 -0.00008 0.00000 -0.00038 -0.00038 2.05369 R9 2.56865 -0.00290 0.00000 -0.00981 -0.00491 2.56374 R10 2.52227 -0.00012 0.00000 -0.00381 -0.00381 2.51846 R11 2.80847 0.00478 0.00000 0.01918 0.01718 2.82566 R12 2.81251 0.00256 0.00000 0.01809 0.01688 2.82940 R13 2.04153 0.00006 0.00000 -0.00028 -0.00028 2.04125 R14 2.04107 0.00006 0.00000 0.00001 0.00001 2.04107 R15 2.52345 0.00072 0.00000 -0.00528 -0.00528 2.51816 R16 2.80172 0.00061 0.00000 0.01579 0.01605 2.81778 R17 2.03647 0.00090 0.00000 0.00635 0.00635 2.04281 R18 2.04521 -0.00012 0.00000 -0.00041 -0.00041 2.04480 R19 2.05806 0.00037 0.00000 -0.00163 -0.00163 2.05643 R20 2.04002 0.00030 0.00000 -0.00275 -0.00275 2.03727 A1 2.16706 0.00096 0.00000 0.10215 0.11280 2.27985 A2 1.48653 0.00257 0.00000 0.07189 0.04607 1.53261 A3 2.03048 -0.00080 0.00000 -0.00316 -0.01309 2.01739 A4 1.72843 0.00174 0.00000 0.21189 0.19892 1.92736 A5 2.06033 -0.00072 0.00000 -0.00612 -0.00204 2.05828 A6 2.13821 -0.00054 0.00000 -0.00424 -0.00019 2.13802 A7 2.06109 0.00142 0.00000 0.02121 0.01115 2.07224 A8 2.05300 0.00003 0.00000 -0.00277 -0.00538 2.04762 A9 2.03535 0.00122 0.00000 0.01158 0.01378 2.04913 A10 2.16210 -0.00089 0.00000 -0.00258 -0.00324 2.15886 A11 2.14736 -0.00121 0.00000 0.00275 0.00801 2.15537 A12 2.14066 -0.00018 0.00000 0.00830 0.01327 2.15392 A13 1.94275 0.00183 0.00000 -0.02851 -0.03980 1.90295 A14 2.14847 0.00005 0.00000 -0.00039 -0.00042 2.14805 A15 2.15303 -0.00008 0.00000 -0.00076 -0.00079 2.15224 A16 1.98033 0.00005 0.00000 0.00049 0.00047 1.98079 A17 2.17450 0.00066 0.00000 0.00378 0.00178 2.17628 A18 1.91813 -0.00025 0.00000 -0.01816 -0.01976 1.89837 A19 2.18899 -0.00044 0.00000 0.02009 0.01840 2.20738 A20 2.16493 0.00005 0.00000 0.00024 0.00022 2.16514 A21 2.14283 -0.00023 0.00000 0.00174 0.00171 2.14454 A22 1.97492 0.00021 0.00000 -0.00158 -0.00161 1.97331 A23 1.71431 -0.00052 0.00000 -0.05303 -0.06133 1.65298 A24 1.46222 -0.00031 0.00000 0.04899 0.04860 1.51082 A25 1.76930 0.00064 0.00000 0.00626 0.01310 1.78239 A26 2.09689 -0.00134 0.00000 -0.00473 -0.00693 2.08996 A27 2.09163 0.00156 0.00000 0.01224 0.01622 2.10786 A28 2.06236 -0.00024 0.00000 -0.00794 -0.00926 2.05310 A29 1.08343 0.00562 0.00000 0.00871 0.00575 1.08919 A30 2.02593 -0.00205 0.00000 -0.01002 -0.01882 2.00712 A31 1.60049 -0.00117 0.00000 -0.02375 -0.01652 1.58398 A32 1.97052 -0.00090 0.00000 -0.01210 -0.01200 1.95852 A33 2.22901 0.00083 0.00000 -0.00315 -0.00327 2.22575 A34 2.08241 0.00020 0.00000 0.01391 0.01335 2.09576 D1 -1.11751 -0.00677 0.00000 -0.27192 -0.28305 -1.40055 D2 0.95483 -0.00563 0.00000 -0.19535 -0.21808 0.73675 D3 0.12103 -0.00076 0.00000 0.29659 0.29141 0.41244 D4 -1.96717 0.00060 0.00000 0.29398 0.29238 -1.67479 D5 2.26454 0.00091 0.00000 0.29386 0.29241 2.55694 D6 2.31919 0.00155 0.00000 0.45226 0.44527 2.76446 D7 0.23099 0.00291 0.00000 0.44965 0.44624 0.67724 D8 -1.82049 0.00322 0.00000 0.44953 0.44627 -1.37422 D9 -2.18396 0.00483 0.00000 0.24838 0.24981 -1.93415 D10 -0.38008 0.00675 0.00000 0.24152 0.24572 -0.13436 D11 1.78492 0.00552 0.00000 0.23965 0.24492 2.02983 D12 -0.32876 0.00090 0.00000 -0.03997 -0.04153 -0.37029 D13 3.07409 -0.00036 0.00000 -0.06388 -0.06210 3.01199 D14 2.58732 0.00161 0.00000 0.01059 0.00564 2.59296 D15 -0.29301 0.00035 0.00000 -0.01333 -0.01493 -0.30794 D16 1.93281 0.00025 0.00000 -0.09456 -0.09169 1.84112 D17 -2.82229 -0.00058 0.00000 -0.06867 -0.07118 -2.89346 D18 0.04408 -0.00071 0.00000 -0.07170 -0.07249 -0.02841 D19 -0.97258 -0.00049 0.00000 -0.14746 -0.14097 -1.11355 D20 0.55551 -0.00131 0.00000 -0.12157 -0.12046 0.43505 D21 -2.86131 -0.00145 0.00000 -0.12461 -0.12177 -2.98308 D22 1.39042 0.00060 0.00000 0.04047 0.02807 1.41849 D23 -0.50207 0.00110 0.00000 0.04473 0.04336 -0.45870 D24 2.58506 0.00393 0.00000 0.01577 0.01154 2.59660 D25 -1.47191 -0.00093 0.00000 0.01474 0.00619 -1.46573 D26 2.91878 -0.00043 0.00000 0.01900 0.02148 2.94026 D27 -0.27727 0.00240 0.00000 -0.00996 -0.01034 -0.28762 D28 0.21310 -0.00124 0.00000 0.04008 0.04102 0.25412 D29 -2.98827 -0.00087 0.00000 0.02568 0.02662 -2.96165 D30 2.98260 0.00062 0.00000 -0.02555 -0.02648 2.95612 D31 -0.21878 0.00099 0.00000 -0.03995 -0.04088 -0.25966 D32 -1.06131 0.00251 0.00000 -0.31188 -0.31196 -1.37327 D33 2.02291 0.00204 0.00000 -0.20652 -0.20582 1.81709 D34 2.41509 0.00114 0.00000 -0.25910 -0.26152 2.15357 D35 -0.78387 0.00067 0.00000 -0.15373 -0.15538 -0.93926 D36 -2.94501 -0.00838 0.00000 0.08655 0.08941 -2.85560 D37 -1.74166 -0.00281 0.00000 0.08948 0.08684 -1.65482 D38 1.44934 -0.00540 0.00000 0.11625 0.11649 1.56583 D39 -0.13672 -0.00725 0.00000 0.03280 0.03786 -0.09886 D40 1.06663 -0.00168 0.00000 0.03573 0.03528 1.10191 D41 -2.02556 -0.00427 0.00000 0.06250 0.06494 -1.96062 D42 -3.11954 -0.00163 0.00000 0.06572 0.06741 -3.05213 D43 -0.01470 -0.00067 0.00000 0.08014 0.08183 0.06713 D44 0.08826 -0.00109 0.00000 -0.05454 -0.05623 0.03203 D45 -3.09009 -0.00014 0.00000 -0.04011 -0.04180 -3.13189 D46 1.68315 -0.00037 0.00000 0.16524 0.15541 1.83857 D47 0.00910 0.00035 0.00000 0.19834 0.19822 0.20732 D48 -2.86181 0.00020 0.00000 0.19819 0.19553 -2.66628 D49 -1.51640 -0.00080 0.00000 0.27100 0.26323 -1.25316 D50 3.09274 -0.00009 0.00000 0.30410 0.30604 -2.88441 D51 0.22183 -0.00024 0.00000 0.30395 0.30335 0.52518 Item Value Threshold Converged? Maximum Force 0.008036 0.000450 NO RMS Force 0.002275 0.000300 NO Maximum Displacement 1.232697 0.001800 NO RMS Displacement 0.226813 0.001200 NO Predicted change in Energy=-4.907705D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.875752 -0.189837 0.261396 2 8 0 1.296721 -1.337241 -0.378521 3 8 0 2.397927 1.012897 -0.289817 4 6 0 -0.525192 -1.271235 1.366860 5 1 0 -0.451498 -1.980305 2.186515 6 6 0 -0.799103 -1.799423 0.021151 7 1 0 -0.568451 -2.845787 -0.160457 8 6 0 -1.597827 0.385131 -0.435025 9 6 0 -2.902431 0.650136 -0.372538 10 1 0 -3.306625 1.499683 0.158204 11 1 0 -3.650176 0.076839 -0.900553 12 6 0 -0.582341 1.024166 0.457310 13 6 0 -0.095969 2.253992 0.293991 14 1 0 0.695093 2.677132 0.897114 15 1 0 -0.446172 2.926333 -0.478130 16 6 0 -0.169093 0.038359 1.496926 17 1 0 0.182238 0.427731 2.450432 18 6 0 -1.042086 -0.900126 -0.965150 19 1 0 -0.812131 -0.997549 -2.013904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.435725 0.000000 3 O 1.422348 2.596858 0.000000 4 C 2.855872 2.523901 4.062815 0.000000 5 H 3.511118 3.170048 4.817748 1.086298 0.000000 6 C 3.131027 2.183077 4.269291 1.471374 2.200533 7 H 3.634028 2.408761 4.868837 2.194033 2.504199 8 C 3.589059 3.368704 4.047372 2.672244 3.712389 9 C 4.892695 4.645706 5.313401 3.516879 4.413054 10 H 5.451804 5.433876 5.742786 4.107944 4.937217 11 H 5.653063 5.171453 6.150508 4.089497 4.898302 12 C 2.748528 3.131410 3.072511 2.469699 3.469022 13 C 3.140231 3.910091 2.846167 3.709785 4.651593 14 H 3.165061 4.254926 2.660475 4.159250 4.966784 15 H 3.955850 4.607132 3.433016 4.585827 5.583499 16 C 2.400000 2.749216 3.275937 1.363364 2.151811 17 H 2.835712 3.515704 3.572207 2.135667 2.503979 18 C 3.243872 2.450556 3.993673 2.417266 3.383574 19 H 3.613047 2.690191 4.161591 3.403940 4.328901 6 7 8 9 10 6 C 0.000000 7 H 1.086765 0.000000 8 C 2.370303 3.402034 0.000000 9 C 3.252587 4.208791 1.332713 0.000000 10 H 4.146149 5.146091 2.124650 1.080181 0.000000 11 H 3.535324 4.311207 2.126945 1.080089 1.806510 12 C 2.865288 3.918975 1.495272 2.492261 2.781601 13 C 4.122986 5.141742 2.505929 3.300431 3.300868 14 H 4.799946 5.763474 3.505046 4.320059 4.236286 15 H 4.765146 5.782149 2.790318 3.350437 3.259209 16 C 2.439727 3.350329 2.427749 3.367537 3.711031 17 H 3.438699 4.253963 3.390621 4.187339 4.309937 18 C 1.356675 2.158115 1.497253 2.493067 3.485562 19 H 2.187378 2.628808 2.240977 3.127027 4.144481 11 12 13 14 15 11 H 0.000000 12 C 3.486091 0.000000 13 C 4.335818 1.332555 0.000000 14 H 5.373499 2.134845 1.081011 0.000000 15 H 4.308561 2.124107 1.082060 1.804406 0.000000 16 C 4.226975 1.491103 2.522187 2.840724 3.509702 17 H 5.102903 2.216495 2.839519 2.781299 3.900563 18 C 2.785814 2.436731 3.525484 4.391195 3.903087 19 H 3.232391 3.201098 4.051146 4.924331 4.229584 16 17 18 19 16 C 0.000000 17 H 1.088218 0.000000 18 C 2.775732 3.863726 0.000000 19 H 3.716521 4.790667 1.078079 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 1.828423 -0.114886 0.002612 2 8 0 1.244106 -1.288124 -0.583384 3 8 0 2.274672 1.095452 -0.596569 4 6 0 -0.458212 -1.253487 1.279676 5 1 0 -0.307724 -1.948584 2.100796 6 6 0 -0.804811 -1.808326 -0.038264 7 1 0 -0.554176 -2.849594 -0.222661 8 6 0 -1.700237 0.344383 -0.465337 9 6 0 -3.005399 0.570387 -0.318373 10 1 0 -3.399599 1.414492 0.228329 11 1 0 -3.768459 -0.032655 -0.788130 12 6 0 -0.647866 1.026314 0.349112 13 6 0 -0.212238 2.268001 0.139009 14 1 0 0.603743 2.723327 0.682551 15 1 0 -0.634152 2.918629 -0.615661 16 6 0 -0.135383 0.068014 1.370097 17 1 0 0.266550 0.481048 2.293174 18 6 0 -1.141223 -0.930566 -1.016493 19 1 0 -0.978962 -1.035435 -2.077120 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6167637 1.0030430 0.7862352 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 348.1586481669 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995366 0.005435 -0.004261 0.095906 Ang= 11.04 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) = 0.383425046731E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-08 -V/T= 1.0011 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 0.012017950 -0.006055744 -0.005926896 2 8 0.026563088 0.003648500 -0.009476407 3 8 0.001907689 -0.001065221 0.000790391 4 6 -0.003612249 -0.000155510 0.003326910 5 1 0.000695359 -0.000270405 0.000017983 6 6 0.000567067 0.000397497 -0.002336420 7 1 -0.000588796 -0.000341264 -0.000339194 8 6 0.004955171 -0.006281487 0.009044225 9 6 0.001257421 0.006839700 -0.011065454 10 1 -0.000073576 -0.000108923 0.000392918 11 1 -0.000091695 -0.000120759 0.000029252 12 6 0.000252232 -0.004304424 -0.002397544 13 6 -0.002979425 0.001785625 0.002474889 14 1 -0.000718537 0.000748816 0.001060935 15 1 0.000381585 -0.000239212 -0.000310210 16 6 -0.018290218 0.003905724 0.011534915 17 1 0.000475718 0.002359024 -0.000854868 18 6 -0.013562906 0.004481703 0.005683283 19 1 -0.009155879 -0.005223640 -0.001648708 ------------------------------------------------------------------- Cartesian Forces: Max 0.026563088 RMS 0.006300842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022417264 RMS 0.003592251 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 --- 0.00298 0.00477 0.00984 0.01106 0.01385 Eigenvalues --- 0.01667 0.01711 0.01851 0.01930 0.01954 Eigenvalues --- 0.02244 0.02361 0.02950 0.03482 0.04059 Eigenvalues --- 0.04437 0.04576 0.06073 0.06843 0.07763 Eigenvalues --- 0.08549 0.08615 0.09094 0.10073 0.10369 Eigenvalues --- 0.10723 0.10730 0.10880 0.12673 0.14910 Eigenvalues --- 0.17165 0.25701 0.26025 0.26739 0.26856 Eigenvalues --- 0.26913 0.27641 0.27927 0.28027 0.33446 Eigenvalues --- 0.34822 0.37414 0.38693 0.45902 0.52377 Eigenvalues --- 0.58381 0.65506 0.75020 0.764291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.26080 0.25753 0.25562 0.24173 0.23845 D4 D32 D50 D51 D34 1 0.23654 -0.23497 0.22589 0.22467 -0.22217 RFO step: Lambda0=3.187940113D-03 Lambda=-1.66796352D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.325 Iteration 1 RMS(Cart)= 0.15455024 RMS(Int)= 0.04324963 Iteration 2 RMS(Cart)= 0.05731557 RMS(Int)= 0.00733332 Iteration 3 RMS(Cart)= 0.00329502 RMS(Int)= 0.00658270 Iteration 4 RMS(Cart)= 0.00001517 RMS(Int)= 0.00658268 Iteration 5 RMS(Cart)= 0.00000021 RMS(Int)= 0.00658268 Iteration 1 RMS(Cart)= 0.00005455 RMS(Int)= 0.00002363 Iteration 2 RMS(Cart)= 0.00001191 RMS(Int)= 0.00002554 Iteration 3 RMS(Cart)= 0.00000263 RMS(Int)= 0.00002642 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00002663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71313 -0.00218 0.00000 0.00822 0.01110 2.72423 R2 2.68785 -0.00051 0.00000 -0.00198 -0.00198 2.68587 R3 4.53534 0.02242 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01997 0.00000 0.00000 0.00000 4.63088 R5 2.05281 0.00024 0.00000 -0.00009 -0.00009 2.05272 R6 2.78049 0.00300 0.00000 0.00702 0.00869 2.78918 R7 2.57638 0.00185 0.00000 0.00130 -0.00048 2.57591 R8 2.05369 0.00026 0.00000 -0.00175 -0.00175 2.05194 R9 2.56374 -0.00085 0.00000 0.00540 0.00888 2.57263 R10 2.51846 -0.00025 0.00000 -0.00014 -0.00014 2.51832 R11 2.82566 -0.00232 0.00000 -0.02601 -0.02953 2.79613 R12 2.82940 -0.00199 0.00000 -0.01055 -0.01205 2.81734 R13 2.04125 0.00013 0.00000 0.00058 0.00058 2.04183 R14 2.04107 0.00011 0.00000 0.00002 0.00002 2.04110 R15 2.51816 0.00051 0.00000 -0.00302 -0.00302 2.51515 R16 2.81778 -0.00147 0.00000 0.00594 0.00430 2.82208 R17 2.04281 0.00036 0.00000 0.00438 0.00438 2.04719 R18 2.04480 -0.00005 0.00000 -0.00033 -0.00033 2.04446 R19 2.05643 0.00025 0.00000 0.00080 0.00080 2.05724 R20 2.03727 0.00012 0.00000 -0.00008 -0.00008 2.03720 A1 2.27985 -0.00063 0.00000 0.04442 0.05822 2.33807 A2 1.53261 0.00183 0.00000 0.05809 0.02626 1.55887 A3 2.01739 -0.00133 0.00000 -0.14618 -0.14044 1.87696 A4 1.92736 -0.00141 0.00000 0.16774 0.14091 2.06827 A5 2.05828 -0.00003 0.00000 0.00772 0.01226 2.07054 A6 2.13802 0.00014 0.00000 0.00776 0.01297 2.15099 A7 2.07224 -0.00005 0.00000 -0.01075 -0.02169 2.05056 A8 2.04762 0.00122 0.00000 0.01085 0.00853 2.05615 A9 2.04913 -0.00060 0.00000 -0.00578 -0.00416 2.04497 A10 2.15886 -0.00033 0.00000 -0.00002 -0.00060 2.15826 A11 2.15537 -0.00118 0.00000 0.02241 0.03001 2.18538 A12 2.15392 -0.00049 0.00000 0.01903 0.02511 2.17904 A13 1.90295 0.00250 0.00000 -0.03872 -0.05185 1.85110 A14 2.14805 0.00000 0.00000 -0.00214 -0.00214 2.14591 A15 2.15224 0.00002 0.00000 0.00185 0.00185 2.15409 A16 1.98079 0.00001 0.00000 0.00008 0.00008 1.98087 A17 2.17628 0.00009 0.00000 0.00886 0.00605 2.18233 A18 1.89837 0.00046 0.00000 -0.03107 -0.03131 1.86706 A19 2.20738 -0.00051 0.00000 0.01760 0.01567 2.22306 A20 2.16514 0.00018 0.00000 0.00212 0.00211 2.16725 A21 2.14454 -0.00010 0.00000 0.00208 0.00207 2.14661 A22 1.97331 -0.00006 0.00000 -0.00406 -0.00407 1.96924 A23 1.65298 0.00088 0.00000 -0.07364 -0.08328 1.56971 A24 1.51082 -0.00104 0.00000 0.08098 0.07775 1.58858 A25 1.78239 0.00023 0.00000 -0.00367 0.00729 1.78969 A26 2.08996 -0.00051 0.00000 0.00112 0.00074 2.09070 A27 2.10786 0.00097 0.00000 0.02284 0.02641 2.13426 A28 2.05310 -0.00053 0.00000 -0.02436 -0.02671 2.02639 A29 1.08919 0.00493 0.00000 0.01405 0.00938 1.09856 A30 2.00712 -0.00117 0.00000 0.00005 -0.00883 1.99828 A31 1.58398 -0.00085 0.00000 -0.00884 0.00023 1.58421 A32 1.95852 0.00019 0.00000 -0.00021 0.00052 1.95904 A33 2.22575 0.00072 0.00000 -0.00236 -0.00184 2.22391 A34 2.09576 -0.00069 0.00000 0.00308 0.00158 2.09734 D1 -1.40055 -0.00462 0.00000 -0.17481 -0.17347 -1.57403 D2 0.73675 -0.00500 0.00000 -0.30096 -0.32054 0.41621 D3 0.41244 0.00023 0.00000 0.33620 0.32855 0.74099 D4 -1.67479 0.00082 0.00000 0.32853 0.32501 -1.34978 D5 2.55694 0.00157 0.00000 0.33656 0.33354 2.89048 D6 2.76446 0.00009 0.00000 0.36431 0.35735 3.12182 D7 0.67724 0.00068 0.00000 0.35664 0.35382 1.03105 D8 -1.37422 0.00143 0.00000 0.36466 0.36234 -1.01187 D9 -1.93415 0.00375 0.00000 0.31178 0.31653 -1.61763 D10 -0.13436 0.00624 0.00000 0.31652 0.32416 0.18980 D11 2.02983 0.00457 0.00000 0.31504 0.32322 2.35305 D12 -0.37029 0.00128 0.00000 -0.04807 -0.04855 -0.41885 D13 3.01199 0.00010 0.00000 -0.06969 -0.06526 2.94672 D14 2.59296 0.00167 0.00000 -0.01873 -0.02448 2.56848 D15 -0.30794 0.00049 0.00000 -0.04035 -0.04120 -0.34914 D16 1.84112 0.00064 0.00000 -0.10161 -0.09532 1.74581 D17 -2.89346 -0.00009 0.00000 -0.05005 -0.05325 -2.94671 D18 -0.02841 -0.00047 0.00000 -0.05564 -0.05564 -0.08404 D19 -1.11355 0.00025 0.00000 -0.13224 -0.12027 -1.23382 D20 0.43505 -0.00049 0.00000 -0.08068 -0.07821 0.35684 D21 -2.98308 -0.00087 0.00000 -0.08626 -0.08059 -3.06368 D22 1.41849 0.00099 0.00000 0.05702 0.04264 1.46113 D23 -0.45870 0.00113 0.00000 0.05317 0.05057 -0.40813 D24 2.59660 0.00420 0.00000 0.06022 0.05433 2.65093 D25 -1.46573 -0.00050 0.00000 0.03235 0.02354 -1.44218 D26 2.94026 -0.00036 0.00000 0.02850 0.03147 2.97173 D27 -0.28762 0.00271 0.00000 0.03555 0.03523 -0.25239 D28 0.25412 -0.00185 0.00000 -0.00078 -0.00025 0.25388 D29 -2.96165 -0.00143 0.00000 -0.00439 -0.00386 -2.96551 D30 2.95612 0.00119 0.00000 -0.00179 -0.00232 2.95380 D31 -0.25966 0.00161 0.00000 -0.00540 -0.00593 -0.26559 D32 -1.37327 0.00369 0.00000 -0.23596 -0.23565 -1.60892 D33 1.81709 0.00289 0.00000 -0.13877 -0.13696 1.68013 D34 2.15357 0.00155 0.00000 -0.24560 -0.24723 1.90634 D35 -0.93926 0.00075 0.00000 -0.14840 -0.14853 -1.08779 D36 -2.85560 -0.00825 0.00000 0.02051 0.02560 -2.83000 D37 -1.65482 -0.00290 0.00000 0.03637 0.03408 -1.62075 D38 1.56583 -0.00579 0.00000 0.03020 0.03081 1.59665 D39 -0.09886 -0.00629 0.00000 0.03106 0.03852 -0.06034 D40 1.10191 -0.00094 0.00000 0.04692 0.04700 1.14892 D41 -1.96062 -0.00384 0.00000 0.04075 0.04374 -1.91688 D42 -3.05213 -0.00171 0.00000 0.07597 0.07821 -2.97392 D43 0.06713 -0.00096 0.00000 0.08359 0.08583 0.15296 D44 0.03203 -0.00072 0.00000 -0.03988 -0.04212 -0.01009 D45 -3.13189 0.00002 0.00000 -0.03226 -0.03450 3.11680 D46 1.83857 -0.00059 0.00000 0.12855 0.11675 1.95531 D47 0.20732 -0.00102 0.00000 0.16735 0.16827 0.37559 D48 -2.66628 -0.00089 0.00000 0.16552 0.16247 -2.50381 D49 -1.25316 -0.00144 0.00000 0.22828 0.21884 -1.03433 D50 -2.88441 -0.00187 0.00000 0.26708 0.27036 -2.61405 D51 0.52518 -0.00174 0.00000 0.26524 0.26456 0.78973 Item Value Threshold Converged? Maximum Force 0.007371 0.000450 NO RMS Force 0.002038 0.000300 NO Maximum Displacement 1.289871 0.001800 NO RMS Displacement 0.203842 0.001200 NO Predicted change in Energy=-1.859962D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.914031 -0.271107 0.450739 2 8 0 1.294781 -1.123818 -0.532939 3 8 0 2.565118 0.990963 0.392753 4 6 0 -0.512506 -1.257012 1.317253 5 1 0 -0.421507 -1.978838 2.123867 6 6 0 -0.753696 -1.752942 -0.051826 7 1 0 -0.445651 -2.767821 -0.284587 8 6 0 -1.694451 0.393839 -0.396891 9 6 0 -3.000008 0.593913 -0.219655 10 1 0 -3.395134 1.411788 0.365507 11 1 0 -3.763502 0.000174 -0.700457 12 6 0 -0.618449 1.033032 0.392420 13 6 0 -0.004115 2.168296 0.068045 14 1 0 0.877975 2.547693 0.569621 15 1 0 -0.333084 2.805510 -0.742023 16 6 0 -0.233834 0.068978 1.466128 17 1 0 0.026361 0.503864 2.429620 18 6 0 -1.094048 -0.832536 -0.995412 19 1 0 -0.909645 -0.883078 -2.056358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441600 0.000000 3 O 1.421301 2.634950 0.000000 4 C 2.758793 2.589833 3.921717 0.000000 5 H 3.342221 3.276479 4.553724 1.086250 0.000000 6 C 3.092762 2.196252 4.329110 1.475973 2.212468 7 H 3.513174 2.406975 4.863331 2.202931 2.534507 8 C 3.765870 3.355189 4.373103 2.657178 3.688388 9 C 5.034428 4.636157 5.612782 3.460589 4.331259 10 H 5.570155 5.406644 5.975152 4.042011 4.840520 11 H 5.799416 5.184365 6.498323 4.027486 4.802314 12 C 2.849146 3.027992 3.183845 2.472012 3.479663 13 C 3.126728 3.589753 2.844733 3.681266 4.647509 14 H 3.005524 3.856080 2.302421 4.119244 4.959215 15 H 3.992215 4.258318 3.602759 4.558168 5.577735 16 C 2.399999 2.784904 3.136292 1.363111 2.159026 17 H 2.842507 3.610400 3.291106 2.151378 2.541236 18 C 3.384538 2.450557 4.317598 2.422145 3.390607 19 H 3.825335 2.690400 4.645875 3.417425 4.348936 6 7 8 9 10 6 C 0.000000 7 H 1.085840 0.000000 8 C 2.369127 3.401207 0.000000 9 C 3.252970 4.222583 1.332637 0.000000 10 H 4.143293 5.156666 2.123627 1.080490 0.000000 11 H 3.543031 4.340838 2.127932 1.080101 1.806828 12 C 2.824411 3.864542 1.479648 2.497856 2.802527 13 C 3.994040 4.968356 2.494414 3.396591 3.487090 14 H 4.641552 5.544037 3.491505 4.413498 4.426217 15 H 4.629554 5.593205 2.790805 3.503785 3.541924 16 C 2.427722 3.340255 2.389514 3.281637 3.606705 17 H 3.443725 4.277107 3.310962 4.023143 4.097746 18 C 1.361375 2.161254 1.490874 2.503844 3.490571 19 H 2.190692 2.628063 2.236128 3.150333 4.160468 11 12 13 14 15 11 H 0.000000 12 C 3.486048 0.000000 13 C 4.407305 1.330959 0.000000 14 H 5.444837 2.136558 1.083329 0.000000 15 H 4.431636 2.123693 1.081884 1.803758 0.000000 16 C 4.142146 1.493378 2.532695 2.860747 3.517725 17 H 4.941068 2.201360 2.889342 2.891726 3.935238 18 C 2.811830 2.373313 3.365099 4.214753 3.725406 19 H 3.280717 3.122945 3.826743 4.675632 3.957977 16 17 18 19 16 C 0.000000 17 H 1.088644 0.000000 18 C 2.758962 3.843453 0.000000 19 H 3.710935 4.787872 1.078038 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 1.869133 -0.239921 0.017417 2 8 0 1.131372 -1.144323 -0.828737 3 8 0 2.495659 1.018391 -0.192852 4 6 0 -0.411167 -1.182700 1.251248 5 1 0 -0.206913 -1.860837 2.074868 6 6 0 -0.828882 -1.750528 -0.045510 7 1 0 -0.545926 -2.775768 -0.264298 8 6 0 -1.825896 0.373539 -0.372715 9 6 0 -3.097733 0.580560 -0.032869 10 1 0 -3.418173 1.427512 0.556579 11 1 0 -3.913465 -0.038947 -0.375523 12 6 0 -0.659629 1.055213 0.231024 13 6 0 -0.104031 2.172788 -0.231347 14 1 0 0.833863 2.579539 0.127135 15 1 0 -0.543840 2.765862 -1.022110 16 6 0 -0.126604 0.149747 1.292247 17 1 0 0.256262 0.635259 2.188259 18 6 0 -1.300272 -0.881716 -0.981618 19 1 0 -1.258904 -0.987836 -2.053622 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7590584 0.9485650 0.7654614 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 348.2290749024 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999835 0.004528 -0.009147 0.015000 Ang= 2.08 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) = 0.380713585657E-01 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 1.0011 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 0.008328483 -0.008653136 -0.010059058 2 8 0.028355513 0.009603106 -0.002042170 3 8 0.000730758 -0.001675160 -0.000588890 4 6 -0.003890648 0.000028098 -0.000480846 5 1 -0.000027047 0.000414820 -0.000487607 6 6 -0.001455567 0.003313555 -0.004324397 7 1 -0.001069855 -0.000204138 -0.000025841 8 6 -0.003750655 -0.004106456 0.003218591 9 6 0.000677820 0.006863848 -0.011141434 10 1 0.000045249 -0.000201220 0.000228303 11 1 0.000162266 -0.000286397 0.000248864 12 6 0.006296585 0.000020985 0.001435418 13 6 -0.002646149 0.003589214 0.003002240 14 1 -0.000579552 0.001629705 0.001933965 15 1 0.000033434 -0.000430928 -0.000225076 16 6 -0.013744589 0.003155490 0.014176540 17 1 0.001605873 0.000331660 -0.000128747 18 6 -0.011431494 -0.007855317 0.006492234 19 1 -0.007640425 -0.005537730 -0.001232091 ------------------------------------------------------------------- Cartesian Forces: Max 0.028355513 RMS 0.006236257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019796445 RMS 0.003679601 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 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 --- 0.00376 0.00481 0.00984 0.01124 0.01370 Eigenvalues --- 0.01665 0.01711 0.01842 0.01924 0.01951 Eigenvalues --- 0.02241 0.02374 0.02934 0.03489 0.04046 Eigenvalues --- 0.04432 0.04581 0.06075 0.06872 0.07848 Eigenvalues --- 0.08542 0.08602 0.08838 0.09641 0.10340 Eigenvalues --- 0.10719 0.10742 0.10882 0.12615 0.14898 Eigenvalues --- 0.16929 0.25676 0.25978 0.26676 0.26854 Eigenvalues --- 0.26911 0.27644 0.27928 0.28028 0.33543 Eigenvalues --- 0.34579 0.36631 0.38712 0.46266 0.52403 Eigenvalues --- 0.58176 0.65588 0.74974 0.764481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D10 D7 D6 D11 1 0.34133 0.33048 0.32945 0.32167 0.30460 D9 D2 D5 D1 D4 1 0.27482 -0.24430 0.22964 -0.22826 0.21777 RFO step: Lambda0=6.571505966D-03 Lambda=-1.71831646D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.776 Iteration 1 RMS(Cart)= 0.16812249 RMS(Int)= 0.04558431 Iteration 2 RMS(Cart)= 0.06340363 RMS(Int)= 0.00675501 Iteration 3 RMS(Cart)= 0.00430427 RMS(Int)= 0.00524966 Iteration 4 RMS(Cart)= 0.00001515 RMS(Int)= 0.00524965 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00524965 Iteration 1 RMS(Cart)= 0.00012464 RMS(Int)= 0.00005065 Iteration 2 RMS(Cart)= 0.00002428 RMS(Int)= 0.00005472 Iteration 3 RMS(Cart)= 0.00000515 RMS(Int)= 0.00005654 Iteration 4 RMS(Cart)= 0.00000110 RMS(Int)= 0.00005697 Iteration 5 RMS(Cart)= 0.00000024 RMS(Int)= 0.00005706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72423 -0.00714 0.00000 -0.00019 0.00101 2.72523 R2 2.68587 -0.00113 0.00000 0.01126 0.01126 2.69713 R3 4.53534 0.01945 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01980 0.00000 0.00000 0.00000 4.63088 R5 2.05272 -0.00064 0.00000 0.00156 0.00156 2.05428 R6 2.78918 0.00241 0.00000 -0.00691 -0.00411 2.78507 R7 2.57591 0.00213 0.00000 0.00711 0.00697 2.58287 R8 2.05194 -0.00011 0.00000 0.00072 0.00072 2.05266 R9 2.57263 -0.00548 0.00000 -0.01310 -0.01006 2.56257 R10 2.51832 -0.00133 0.00000 0.00241 0.00241 2.52072 R11 2.79613 0.00784 0.00000 0.01085 0.00787 2.80400 R12 2.81734 0.00390 0.00000 0.00273 0.00104 2.81838 R13 2.04183 -0.00005 0.00000 0.00032 0.00032 2.04215 R14 2.04110 -0.00007 0.00000 0.00023 0.00023 2.04133 R15 2.51515 0.00146 0.00000 0.00478 0.00478 2.51993 R16 2.82208 0.00167 0.00000 -0.01235 -0.01476 2.80732 R17 2.04719 0.00099 0.00000 -0.00370 -0.00370 2.04349 R18 2.04446 -0.00010 0.00000 0.00045 0.00045 2.04491 R19 2.05724 0.00040 0.00000 0.00138 0.00138 2.05861 R20 2.03720 0.00017 0.00000 0.00253 0.00253 2.03973 A1 2.33807 0.00043 0.00000 -0.14709 -0.13676 2.20131 A2 1.55887 0.00243 0.00000 0.03088 0.00568 1.56455 A3 1.87696 -0.00088 0.00000 0.08322 0.08914 1.96610 A4 2.06827 -0.00078 0.00000 -0.13740 -0.15348 1.91478 A5 2.07054 -0.00136 0.00000 -0.01435 -0.01094 2.05960 A6 2.15099 -0.00107 0.00000 -0.01566 -0.01175 2.13924 A7 2.05056 0.00244 0.00000 0.02577 0.01734 2.06789 A8 2.05615 -0.00018 0.00000 0.00495 0.00384 2.05999 A9 2.04497 0.00113 0.00000 -0.00651 -0.00658 2.03839 A10 2.15826 -0.00085 0.00000 0.00286 0.00319 2.16145 A11 2.18538 -0.00036 0.00000 -0.02162 -0.01659 2.16879 A12 2.17904 -0.00114 0.00000 -0.02304 -0.01944 2.15959 A13 1.85110 0.00189 0.00000 0.06915 0.05886 1.90996 A14 2.14591 0.00009 0.00000 0.00133 0.00129 2.14720 A15 2.15409 -0.00019 0.00000 0.00038 0.00033 2.15442 A16 1.98087 0.00013 0.00000 -0.00058 -0.00062 1.98025 A17 2.18233 0.00149 0.00000 -0.00154 -0.00349 2.17883 A18 1.86706 -0.00059 0.00000 0.02791 0.02594 1.89301 A19 2.22306 -0.00082 0.00000 -0.01081 -0.01261 2.21045 A20 2.16725 0.00036 0.00000 0.00052 0.00051 2.16776 A21 2.14661 -0.00047 0.00000 -0.00245 -0.00246 2.14415 A22 1.96924 0.00013 0.00000 0.00182 0.00181 1.97105 A23 1.56971 0.00123 0.00000 0.08022 0.07158 1.64129 A24 1.58858 -0.00274 0.00000 -0.07158 -0.07187 1.51671 A25 1.78969 0.00135 0.00000 -0.00371 0.00448 1.79417 A26 2.09070 -0.00143 0.00000 0.00649 0.00586 2.09656 A27 2.13426 0.00115 0.00000 -0.03306 -0.02998 2.10428 A28 2.02639 0.00024 0.00000 0.02426 0.02238 2.04877 A29 1.09856 0.00497 0.00000 0.00286 -0.00220 1.09636 A30 1.99828 -0.00224 0.00000 0.02420 0.01753 2.01582 A31 1.58421 -0.00057 0.00000 0.03270 0.04088 1.62509 A32 1.95904 -0.00004 0.00000 0.01022 0.01062 1.96967 A33 2.22391 0.00040 0.00000 0.00934 0.01014 2.23405 A34 2.09734 -0.00017 0.00000 -0.01464 -0.01797 2.07936 D1 -1.57403 -0.00389 0.00000 0.20151 0.20393 -1.37009 D2 0.41621 -0.00243 0.00000 0.29333 0.27628 0.69250 D3 0.74099 -0.00291 0.00000 -0.28745 -0.29340 0.44758 D4 -1.34978 -0.00148 0.00000 -0.29490 -0.29708 -1.64686 D5 2.89048 -0.00120 0.00000 -0.30093 -0.30305 2.58743 D6 3.12182 -0.00164 0.00000 -0.40854 -0.41384 2.70798 D7 1.03105 -0.00021 0.00000 -0.41599 -0.41751 0.61354 D8 -1.01187 0.00007 0.00000 -0.42202 -0.42349 -1.43536 D9 -1.61763 0.00348 0.00000 -0.27784 -0.26951 -1.88713 D10 0.18980 0.00608 0.00000 -0.27490 -0.26502 -0.07522 D11 2.35305 0.00484 0.00000 -0.26561 -0.25561 2.09744 D12 -0.41885 0.00087 0.00000 0.06674 0.06607 -0.35278 D13 2.94672 0.00052 0.00000 0.06034 0.06358 3.01030 D14 2.56848 0.00085 0.00000 0.03611 0.03153 2.60001 D15 -0.34914 0.00051 0.00000 0.02971 0.02904 -0.32010 D16 1.74581 0.00217 0.00000 0.08022 0.08344 1.82924 D17 -2.94671 -0.00030 0.00000 0.04373 0.04188 -2.90483 D18 -0.08404 -0.00043 0.00000 0.03774 0.03821 -0.04583 D19 -1.23382 0.00219 0.00000 0.11201 0.11940 -1.11443 D20 0.35684 -0.00028 0.00000 0.07551 0.07784 0.43468 D21 -3.06368 -0.00041 0.00000 0.06953 0.07417 -2.98950 D22 1.46113 -0.00133 0.00000 -0.00393 -0.01519 1.44594 D23 -0.40813 -0.00010 0.00000 -0.02848 -0.03055 -0.43869 D24 2.65093 0.00257 0.00000 0.04080 0.03603 2.68696 D25 -1.44218 -0.00181 0.00000 -0.01092 -0.01782 -1.46001 D26 2.97173 -0.00059 0.00000 -0.03548 -0.03319 2.93855 D27 -0.25239 0.00209 0.00000 0.03381 0.03340 -0.21899 D28 0.25388 -0.00108 0.00000 -0.06385 -0.06293 0.19095 D29 -2.96551 -0.00050 0.00000 -0.04484 -0.04391 -3.00942 D30 2.95380 0.00056 0.00000 0.02853 0.02760 2.98140 D31 -0.26559 0.00114 0.00000 0.04755 0.04662 -0.21897 D32 -1.60892 0.00414 0.00000 0.31403 0.31541 -1.29351 D33 1.68013 0.00369 0.00000 0.20861 0.21098 1.89111 D34 1.90634 0.00331 0.00000 0.25151 0.24992 2.15626 D35 -1.08779 0.00286 0.00000 0.14610 0.14549 -0.94230 D36 -2.83000 -0.00786 0.00000 -0.12743 -0.12278 -2.95278 D37 -1.62075 -0.00285 0.00000 -0.11439 -0.11693 -1.73767 D38 1.59665 -0.00533 0.00000 -0.17919 -0.17834 1.41831 D39 -0.06034 -0.00682 0.00000 -0.06493 -0.05706 -0.11740 D40 1.14892 -0.00180 0.00000 -0.05189 -0.05121 1.09770 D41 -1.91688 -0.00429 0.00000 -0.11669 -0.11262 -2.02950 D42 -2.97392 -0.00234 0.00000 -0.08344 -0.08162 -3.05554 D43 0.15296 -0.00064 0.00000 -0.09291 -0.09109 0.06187 D44 -0.01009 -0.00171 0.00000 0.04708 0.04526 0.03517 D45 3.11680 -0.00001 0.00000 0.03761 0.03579 -3.13060 D46 1.95531 -0.00222 0.00000 -0.11093 -0.12026 1.83505 D47 0.37559 -0.00203 0.00000 -0.16254 -0.16149 0.21410 D48 -2.50381 -0.00207 0.00000 -0.14814 -0.14987 -2.65368 D49 -1.03433 -0.00294 0.00000 -0.22071 -0.22819 -1.26252 D50 -2.61405 -0.00275 0.00000 -0.27232 -0.26942 -2.88347 D51 0.78973 -0.00279 0.00000 -0.25791 -0.25780 0.53193 Item Value Threshold Converged? Maximum Force 0.007618 0.000450 NO RMS Force 0.002488 0.000300 NO Maximum Displacement 1.362140 0.001800 NO RMS Displacement 0.220499 0.001200 NO Predicted change in Energy=-4.186627D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.879549 -0.204522 0.269998 2 8 0 1.317394 -1.338303 -0.421572 3 8 0 2.305394 1.019430 -0.328060 4 6 0 -0.505503 -1.283619 1.382333 5 1 0 -0.414586 -1.993091 2.200943 6 6 0 -0.774157 -1.813773 0.033688 7 1 0 -0.543474 -2.857431 -0.159799 8 6 0 -1.589433 0.372317 -0.402798 9 6 0 -2.888034 0.677196 -0.402890 10 1 0 -3.291324 1.536446 0.113706 11 1 0 -3.629559 0.122964 -0.959535 12 6 0 -0.580500 1.015135 0.475006 13 6 0 -0.104417 2.249930 0.311229 14 1 0 0.685649 2.681262 0.910487 15 1 0 -0.462223 2.919524 -0.459878 16 6 0 -0.162362 0.033370 1.508548 17 1 0 0.179898 0.427497 2.464713 18 6 0 -1.038723 -0.906047 -0.938382 19 1 0 -0.884951 -1.007388 -2.001932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.442132 0.000000 3 O 1.427262 2.558084 0.000000 4 C 2.844330 2.565154 4.016295 0.000000 5 H 3.491501 3.210309 4.782200 1.087078 0.000000 6 C 3.112504 2.192696 4.200182 1.473797 2.204186 7 H 3.618520 2.416424 4.813981 2.203745 2.517299 8 C 3.580396 3.372865 3.948926 2.665281 3.708758 9 C 4.894901 4.663498 5.205230 3.564866 4.475302 10 H 5.458326 5.458112 5.637882 4.162088 5.008973 11 H 5.654137 5.186237 6.035402 4.150006 4.980197 12 C 2.753440 3.153493 2.995549 2.472476 3.472148 13 C 3.156288 3.928608 2.780289 3.714042 4.655153 14 H 3.188005 4.281399 2.630448 4.166745 4.972461 15 H 3.971936 4.614931 3.359677 4.589338 5.587130 16 C 2.400000 2.792226 3.230366 1.366798 2.156287 17 H 2.846935 3.569676 3.559171 2.137579 2.506439 18 C 3.235526 2.450556 3.906799 2.410934 3.380321 19 H 3.667249 2.730817 4.133780 3.416655 4.342465 6 7 8 9 10 6 C 0.000000 7 H 1.086220 0.000000 8 C 2.373644 3.403579 0.000000 9 C 3.296059 4.248487 1.333910 0.000000 10 H 4.191241 5.189570 2.125654 1.080659 0.000000 11 H 3.590371 4.364201 2.129377 1.080225 1.806705 12 C 2.869666 3.924425 1.483813 2.491911 2.784039 13 C 4.127864 5.147793 2.498107 3.275970 3.271766 14 H 4.806781 5.773506 3.497419 4.302609 4.214472 15 H 4.769172 5.785313 2.786059 3.303913 3.200893 16 C 2.441606 3.359368 2.409286 3.390781 3.741019 17 H 3.441423 4.266390 3.369896 4.206864 4.336633 18 C 1.356054 2.158555 1.491425 2.492662 3.485237 19 H 2.192323 2.633005 2.226457 3.067100 4.091168 11 12 13 14 15 11 H 0.000000 12 C 3.485777 0.000000 13 C 4.308765 1.333490 0.000000 14 H 5.353773 2.137464 1.081370 0.000000 15 H 4.254694 2.124781 1.082121 1.803407 0.000000 16 C 4.256867 1.485567 2.519934 2.843964 3.506351 17 H 5.131295 2.209629 2.835417 2.784036 3.895606 18 C 2.787785 2.428699 3.520603 4.388686 3.898245 19 H 3.145976 3.212244 4.070635 4.955311 4.239961 16 17 18 19 16 C 0.000000 17 H 1.089372 0.000000 18 C 2.763689 3.852848 0.000000 19 H 3.732128 4.810792 1.079377 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 1.836857 -0.074584 0.007825 2 8 0 1.296895 -1.249104 -0.631461 3 8 0 2.148492 1.163069 -0.631064 4 6 0 -0.399817 -1.273669 1.292228 5 1 0 -0.212125 -1.964554 2.110267 6 6 0 -0.727444 -1.838294 -0.029111 7 1 0 -0.449365 -2.869555 -0.226715 8 6 0 -1.697618 0.290188 -0.432238 9 6 0 -3.008935 0.519226 -0.346766 10 1 0 -3.426211 1.361154 0.186958 11 1 0 -3.752522 -0.085199 -0.845401 12 6 0 -0.671183 1.003270 0.367541 13 6 0 -0.280766 2.261048 0.158338 14 1 0 0.521282 2.746233 0.697481 15 1 0 -0.728711 2.897350 -0.593627 16 6 0 -0.127021 0.062714 1.380533 17 1 0 0.255364 0.490050 2.306761 18 6 0 -1.110137 -0.961837 -0.990491 19 1 0 -1.022984 -1.069729 -2.060920 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6002464 1.0147445 0.7941137 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 348.4962262663 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999517 -0.005530 0.006789 -0.029815 Ang= -3.56 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) = 0.346030031635E-01 A.U. after 17 cycles NFock= 16 Conv=0.78D-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 0.009940921 -0.006416847 -0.011492218 2 8 0.024437260 0.003566226 -0.004904830 3 8 0.003653183 0.000167007 0.003097793 4 6 0.000170298 0.000896882 0.000356710 5 1 0.000082162 0.000354787 -0.000312317 6 6 -0.000176349 0.002405365 0.000251540 7 1 -0.000407969 -0.000074372 0.000225122 8 6 -0.001673802 -0.001766649 0.000820505 9 6 0.002565851 0.005212928 -0.009116516 10 1 0.000109733 -0.000235886 0.000091715 11 1 0.000146299 -0.000243154 0.000377963 12 6 0.002075164 -0.000525060 0.001165252 13 6 -0.003140355 0.002046346 0.002899670 14 1 -0.000753090 0.000253113 0.000878644 15 1 0.000326609 -0.000344585 -0.000426651 16 6 -0.015167882 -0.001313392 0.014633176 17 1 0.000506331 0.001894331 -0.000945693 18 6 -0.016340701 -0.000595928 0.002922660 19 1 -0.006353665 -0.005281111 -0.000522526 ------------------------------------------------------------------- Cartesian Forces: Max 0.024437260 RMS 0.005751226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020906097 RMS 0.003382873 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 22 24 27 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 --- 0.00241 0.00425 0.00988 0.01102 0.01570 Eigenvalues --- 0.01701 0.01725 0.01887 0.01940 0.02035 Eigenvalues --- 0.02249 0.02418 0.03010 0.03748 0.04055 Eigenvalues --- 0.04474 0.04569 0.06086 0.06962 0.07857 Eigenvalues --- 0.08552 0.08617 0.09196 0.10201 0.10417 Eigenvalues --- 0.10733 0.10750 0.10882 0.12771 0.15270 Eigenvalues --- 0.17266 0.25714 0.26025 0.26746 0.26857 Eigenvalues --- 0.26913 0.27644 0.27928 0.28029 0.33915 Eigenvalues --- 0.35009 0.37536 0.38887 0.46016 0.52388 Eigenvalues --- 0.58423 0.65558 0.75023 0.764481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D38 D36 D11 D37 D10 1 0.35462 0.31486 -0.26449 0.26437 -0.25484 D41 D33 D39 D32 D6 1 0.25175 -0.22138 0.21200 -0.20766 -0.18459 RFO step: Lambda0=1.744186620D-02 Lambda=-3.29300575D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12014205 RMS(Int)= 0.02693836 Iteration 2 RMS(Cart)= 0.03546352 RMS(Int)= 0.00284590 Iteration 3 RMS(Cart)= 0.00092359 RMS(Int)= 0.00274204 Iteration 4 RMS(Cart)= 0.00000122 RMS(Int)= 0.00274204 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00274204 Iteration 1 RMS(Cart)= 0.00024523 RMS(Int)= 0.00011509 Iteration 2 RMS(Cart)= 0.00005198 RMS(Int)= 0.00012420 Iteration 3 RMS(Cart)= 0.00001088 RMS(Int)= 0.00012817 Iteration 4 RMS(Cart)= 0.00000227 RMS(Int)= 0.00012908 Iteration 5 RMS(Cart)= 0.00000047 RMS(Int)= 0.00012927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72523 -0.00276 0.00000 0.00838 0.00827 2.73350 R2 2.69713 -0.00006 0.00000 0.00539 0.00539 2.70252 R3 4.53534 0.02091 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01955 0.00000 0.00000 0.00000 4.63088 R5 2.05428 -0.00046 0.00000 -0.00081 -0.00081 2.05347 R6 2.78507 0.00079 0.00000 0.02143 0.02282 2.80789 R7 2.58287 -0.00096 0.00000 0.01004 0.00947 2.59234 R8 2.05266 -0.00006 0.00000 -0.00115 -0.00115 2.05151 R9 2.56257 -0.00081 0.00000 0.00911 0.01111 2.57368 R10 2.52072 -0.00166 0.00000 0.00173 0.00173 2.52245 R11 2.80400 0.00439 0.00000 -0.00993 -0.00945 2.79455 R12 2.81838 0.00152 0.00000 -0.00099 -0.00235 2.81604 R13 2.04215 -0.00018 0.00000 0.00007 0.00007 2.04222 R14 2.04133 -0.00017 0.00000 0.00093 0.00093 2.04226 R15 2.51993 0.00013 0.00000 -0.00181 -0.00181 2.51812 R16 2.80732 0.00241 0.00000 -0.00035 -0.00079 2.80653 R17 2.04349 0.00004 0.00000 -0.00202 -0.00202 2.04148 R18 2.04491 -0.00002 0.00000 0.00039 0.00039 2.04530 R19 2.05861 0.00001 0.00000 -0.00243 -0.00243 2.05619 R20 2.03973 0.00011 0.00000 -0.00426 -0.00426 2.03547 A1 2.20131 0.00244 0.00000 -0.05123 -0.04679 2.15451 A2 1.56455 0.00025 0.00000 0.01194 0.00270 1.56726 A3 1.96610 0.00012 0.00000 0.07571 0.07428 2.04038 A4 1.91478 0.00059 0.00000 -0.14727 -0.15306 1.76172 A5 2.05960 -0.00077 0.00000 0.00095 0.00314 2.06274 A6 2.13924 -0.00087 0.00000 0.00196 0.00448 2.14373 A7 2.06789 0.00178 0.00000 -0.00769 -0.01303 2.05487 A8 2.05999 -0.00059 0.00000 0.00956 0.00960 2.06959 A9 2.03839 0.00127 0.00000 -0.02955 -0.03046 2.00793 A10 2.16145 -0.00058 0.00000 0.01627 0.01660 2.17805 A11 2.16879 -0.00047 0.00000 -0.02827 -0.02896 2.13983 A12 2.15959 -0.00077 0.00000 -0.00561 -0.00947 2.15012 A13 1.90996 0.00133 0.00000 -0.01299 -0.02104 1.88892 A14 2.14720 -0.00001 0.00000 0.00051 0.00026 2.14745 A15 2.15442 -0.00011 0.00000 -0.00287 -0.00313 2.15129 A16 1.98025 0.00014 0.00000 0.00034 0.00008 1.98034 A17 2.17883 0.00028 0.00000 0.02280 0.02083 2.19967 A18 1.89301 0.00035 0.00000 -0.03297 -0.03149 1.86152 A19 2.21045 -0.00062 0.00000 0.01312 0.01122 2.22166 A20 2.16776 -0.00015 0.00000 0.00025 0.00025 2.16802 A21 2.14415 -0.00009 0.00000 -0.00076 -0.00076 2.14339 A22 1.97105 0.00025 0.00000 0.00051 0.00051 1.97157 A23 1.64129 0.00051 0.00000 0.05961 0.05680 1.69808 A24 1.51671 -0.00066 0.00000 -0.04154 -0.04155 1.47516 A25 1.79417 0.00025 0.00000 -0.03390 -0.03203 1.76214 A26 2.09656 -0.00098 0.00000 -0.00788 -0.00917 2.08739 A27 2.10428 0.00083 0.00000 0.00431 0.00693 2.11122 A28 2.04877 0.00007 0.00000 0.00695 0.00570 2.05448 A29 1.09636 0.00344 0.00000 0.01107 0.01234 1.10870 A30 2.01582 -0.00152 0.00000 0.06909 0.06553 2.08135 A31 1.62509 -0.00097 0.00000 -0.15308 -0.14533 1.47976 A32 1.96967 -0.00043 0.00000 -0.04794 -0.04953 1.92014 A33 2.23405 -0.00024 0.00000 0.03145 0.02621 2.26026 A34 2.07936 0.00069 0.00000 0.01460 0.01244 2.09180 D1 -1.37009 -0.00426 0.00000 0.07065 0.06810 -1.30200 D2 0.69250 -0.00296 0.00000 0.15897 0.14671 0.83921 D3 0.44758 -0.00111 0.00000 -0.19650 -0.20005 0.24753 D4 -1.64686 -0.00009 0.00000 -0.18521 -0.18616 -1.83302 D5 2.58743 -0.00002 0.00000 -0.18097 -0.18299 2.40444 D6 2.70798 0.00183 0.00000 -0.22278 -0.22570 2.48228 D7 0.61354 0.00285 0.00000 -0.21149 -0.21181 0.40173 D8 -1.43536 0.00292 0.00000 -0.20725 -0.20864 -1.64400 D9 -1.88713 0.00358 0.00000 -0.16930 -0.16409 -2.05122 D10 -0.07522 0.00495 0.00000 -0.25035 -0.24520 -0.32042 D11 2.09744 0.00457 0.00000 -0.30029 -0.29816 1.79928 D12 -0.35278 0.00043 0.00000 0.00271 0.00270 -0.35007 D13 3.01030 0.00003 0.00000 0.01790 0.01942 3.02972 D14 2.60001 0.00113 0.00000 -0.02414 -0.02513 2.57488 D15 -0.32010 0.00072 0.00000 -0.00895 -0.00841 -0.32851 D16 1.82924 0.00059 0.00000 0.08932 0.09101 1.92026 D17 -2.90483 0.00006 0.00000 0.07527 0.07467 -2.83016 D18 -0.04583 -0.00025 0.00000 0.09031 0.09020 0.04437 D19 -1.11443 -0.00017 0.00000 0.11765 0.12051 -0.99392 D20 0.43468 -0.00069 0.00000 0.10360 0.10417 0.53885 D21 -2.98950 -0.00101 0.00000 0.11864 0.11970 -2.86981 D22 1.44594 -0.00029 0.00000 0.00978 0.00541 1.45135 D23 -0.43869 0.00034 0.00000 -0.09259 -0.09181 -0.53050 D24 2.68696 0.00189 0.00000 -0.23510 -0.23791 2.44905 D25 -1.46001 -0.00075 0.00000 0.02737 0.02484 -1.43517 D26 2.93855 -0.00011 0.00000 -0.07499 -0.07238 2.86617 D27 -0.21899 0.00144 0.00000 -0.21751 -0.21848 -0.43747 D28 0.19095 -0.00046 0.00000 0.14432 0.14409 0.33504 D29 -3.00942 0.00006 0.00000 0.09944 0.09924 -2.91018 D30 2.98140 0.00014 0.00000 -0.03632 -0.03612 2.94529 D31 -0.21897 0.00065 0.00000 -0.08120 -0.08098 -0.29994 D32 -1.29351 0.00319 0.00000 -0.14015 -0.13822 -1.43173 D33 1.89111 0.00288 0.00000 -0.21074 -0.20747 1.68364 D34 2.15626 0.00299 0.00000 0.01656 0.01636 2.17263 D35 -0.94230 0.00268 0.00000 -0.05403 -0.05289 -0.99519 D36 -2.95278 -0.00655 0.00000 0.29143 0.29625 -2.65653 D37 -1.73767 -0.00319 0.00000 0.30599 0.30523 -1.43245 D38 1.41831 -0.00458 0.00000 0.43433 0.43487 1.85318 D39 -0.11740 -0.00629 0.00000 0.13088 0.13637 0.01897 D40 1.09770 -0.00292 0.00000 0.14544 0.14534 1.24305 D41 -2.02950 -0.00432 0.00000 0.27378 0.27499 -1.75451 D42 -3.05554 -0.00118 0.00000 -0.07914 -0.07916 -3.13470 D43 0.06187 -0.00073 0.00000 -0.07858 -0.07859 -0.01672 D44 0.03517 -0.00078 0.00000 0.00329 0.00330 0.03848 D45 -3.13060 -0.00033 0.00000 0.00385 0.00387 -3.12673 D46 1.83505 -0.00113 0.00000 -0.02423 -0.02706 1.80800 D47 0.21410 -0.00136 0.00000 -0.06934 -0.06921 0.14490 D48 -2.65368 -0.00118 0.00000 -0.08359 -0.08454 -2.73822 D49 -1.26252 -0.00148 0.00000 -0.09672 -0.09774 -1.36025 D50 -2.88347 -0.00171 0.00000 -0.14183 -0.13988 -3.02335 D51 0.53193 -0.00153 0.00000 -0.15608 -0.15521 0.37672 Item Value Threshold Converged? Maximum Force 0.005781 0.000450 NO RMS Force 0.001871 0.000300 NO Maximum Displacement 0.697390 0.001800 NO RMS Displacement 0.141525 0.001200 NO Predicted change in Energy= 1.673678D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.830528 -0.203477 0.211396 2 8 0 1.341719 -1.465859 -0.298350 3 8 0 2.213442 0.889957 -0.627056 4 6 0 -0.637225 -1.234733 1.362246 5 1 0 -0.659164 -1.929297 2.197653 6 6 0 -0.826697 -1.778327 -0.007580 7 1 0 -0.651702 -2.836556 -0.175156 8 6 0 -1.533982 0.405609 -0.449178 9 6 0 -2.850451 0.572720 -0.305181 10 1 0 -3.283180 1.395846 0.245378 11 1 0 -3.584286 -0.045347 -0.802600 12 6 0 -0.546430 1.054613 0.439878 13 6 0 -0.098690 2.305149 0.333446 14 1 0 0.629330 2.748323 0.997252 15 1 0 -0.419175 2.977965 -0.451435 16 6 0 -0.189860 0.056686 1.480391 17 1 0 0.204758 0.428338 2.423834 18 6 0 -0.924390 -0.841468 -0.991251 19 1 0 -0.515908 -0.849244 -1.987883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446508 0.000000 3 O 1.430113 2.533341 0.000000 4 C 2.911657 2.593688 4.074056 0.000000 5 H 3.622462 3.232389 4.917218 1.086648 0.000000 6 C 3.096602 2.210025 4.092179 1.485873 2.216735 7 H 3.639230 2.422337 4.722305 2.220282 2.540354 8 C 3.482423 3.434356 3.782779 2.603104 3.636318 9 C 4.772933 4.661560 5.084019 3.308409 4.162452 10 H 5.358078 5.465775 5.588374 3.894666 4.664056 11 H 5.511207 5.151471 5.875309 3.845304 4.594249 12 C 2.699059 3.234636 2.963503 2.469840 3.464996 13 C 3.167014 4.085884 2.875984 3.725482 4.660465 14 H 3.282312 4.466030 2.932800 4.195488 4.998131 15 H 3.952478 4.782443 3.364713 4.591711 5.581799 16 C 2.400000 2.797821 3.303261 1.371808 2.163062 17 H 2.817303 3.505845 3.681824 2.145160 2.521103 18 C 3.072940 2.450556 3.602285 2.403345 3.379767 19 H 3.280183 2.585636 3.510843 3.374416 4.325014 6 7 8 9 10 6 C 0.000000 7 H 1.085613 0.000000 8 C 2.337699 3.371222 0.000000 9 C 3.116339 4.058887 1.334823 0.000000 10 H 4.021650 5.001475 2.126657 1.080697 0.000000 11 H 3.352547 4.096899 2.128853 1.080716 1.807196 12 C 2.881720 3.940881 1.478812 2.468976 2.764791 13 C 4.161859 5.196310 2.506156 3.313811 3.312940 14 H 4.860068 5.848629 3.501484 4.305631 4.207404 15 H 4.794308 5.825724 2.803536 3.423112 3.345322 16 C 2.446812 3.365261 2.377320 3.245505 3.589880 17 H 3.441663 4.260024 3.358263 4.099106 4.224625 18 C 1.361931 2.172728 1.490184 2.486028 3.478321 19 H 2.209385 2.693294 2.231310 3.209916 4.205434 11 12 13 14 15 11 H 0.000000 12 C 3.461536 0.000000 13 C 4.354861 1.332532 0.000000 14 H 5.366434 2.135821 1.080303 0.000000 15 H 4.391089 2.123656 1.082326 1.802995 0.000000 16 C 4.092015 1.485150 2.525744 2.854717 3.509760 17 H 4.999110 2.211919 2.825636 2.756398 3.893207 18 C 2.782885 2.405432 3.512521 4.388028 3.890336 19 H 3.386162 3.085389 3.938634 4.813013 4.125234 16 17 18 19 16 C 0.000000 17 H 1.088087 0.000000 18 C 2.730426 3.814470 0.000000 19 H 3.599437 4.649174 1.077123 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 1.795866 -0.031782 0.092151 2 8 0 1.404441 -1.330053 -0.411499 3 8 0 2.087270 1.085746 -0.751316 4 6 0 -0.577039 -1.249489 1.260167 5 1 0 -0.539808 -1.941141 2.097446 6 6 0 -0.731188 -1.810330 -0.107134 7 1 0 -0.474883 -2.852122 -0.273059 8 6 0 -1.609692 0.310252 -0.550078 9 6 0 -2.934360 0.374291 -0.398731 10 1 0 -3.427029 1.162683 0.152286 11 1 0 -3.620402 -0.300773 -0.890239 12 6 0 -0.670907 1.037177 0.331481 13 6 0 -0.323003 2.318585 0.219238 14 1 0 0.371873 2.819336 0.877607 15 1 0 -0.699613 2.961918 -0.565439 16 6 0 -0.231430 0.073317 1.372395 17 1 0 0.138259 0.477520 2.312545 18 6 0 -0.907483 -0.886929 -1.092581 19 1 0 -0.505324 -0.865703 -2.091586 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5892256 1.0438069 0.8168122 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6056355817 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999690 0.004189 0.023942 -0.005348 Ang= 2.85 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) = 0.534078096082E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 1.0015 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 0.012095286 -0.010565876 -0.013270489 2 8 0.023982332 0.004718587 -0.000751747 3 8 0.003183889 0.000850313 0.004143340 4 6 0.002365850 0.000170700 -0.004147994 5 1 0.001413480 0.000349314 -0.001170517 6 6 0.001245445 0.006688325 0.001871912 7 1 0.001246213 0.001230478 0.000696993 8 6 -0.004077187 -0.004847307 0.003811929 9 6 -0.000660815 0.009331876 -0.014432209 10 1 0.000100205 -0.000612569 0.000599327 11 1 0.000196223 -0.000022653 0.000218634 12 6 0.003172945 0.005059413 0.004138437 13 6 -0.001347308 0.001895901 0.002547048 14 1 -0.000291491 0.000014041 0.000456675 15 1 -0.000189587 -0.000171084 -0.000128239 16 6 -0.015471043 -0.004058793 0.016074302 17 1 -0.001627958 0.001580683 0.000159458 18 6 -0.014286742 -0.003136962 0.003983254 19 1 -0.011049737 -0.008474386 -0.004800115 ------------------------------------------------------------------- Cartesian Forces: Max 0.023982332 RMS 0.006652034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021617104 RMS 0.004073761 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 25 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 --- 0.00160 0.00585 0.00972 0.01148 0.01541 Eigenvalues --- 0.01653 0.01705 0.01893 0.01934 0.02029 Eigenvalues --- 0.02249 0.02378 0.02980 0.03774 0.04050 Eigenvalues --- 0.04462 0.04581 0.06079 0.06665 0.07731 Eigenvalues --- 0.08526 0.08611 0.08894 0.09850 0.10314 Eigenvalues --- 0.10647 0.10724 0.10873 0.12363 0.14498 Eigenvalues --- 0.17135 0.25630 0.26024 0.26735 0.26856 Eigenvalues --- 0.26912 0.27609 0.27927 0.28028 0.33793 Eigenvalues --- 0.34384 0.37388 0.38744 0.45566 0.52369 Eigenvalues --- 0.58035 0.65430 0.75003 0.764121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D7 D6 D10 D5 1 0.32457 0.31993 0.31668 0.26153 0.26121 D9 D4 D3 D11 D2 1 0.25672 0.25657 0.25332 0.23797 -0.21256 RFO step: Lambda0=5.470608685D-03 Lambda=-1.96581258D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.740 Iteration 1 RMS(Cart)= 0.16932438 RMS(Int)= 0.01947150 Iteration 2 RMS(Cart)= 0.02880787 RMS(Int)= 0.00325853 Iteration 3 RMS(Cart)= 0.00054021 RMS(Int)= 0.00323519 Iteration 4 RMS(Cart)= 0.00000108 RMS(Int)= 0.00323519 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00323519 Iteration 1 RMS(Cart)= 0.00003728 RMS(Int)= 0.00001122 Iteration 2 RMS(Cart)= 0.00000408 RMS(Int)= 0.00001188 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00001213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73350 -0.00559 0.00000 -0.01119 -0.01063 2.72288 R2 2.70252 -0.00093 0.00000 -0.00035 -0.00035 2.70217 R3 4.53534 0.02162 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01994 0.00000 0.00000 0.00000 4.63088 R5 2.05347 -0.00115 0.00000 0.00103 0.00103 2.05449 R6 2.80789 -0.00333 0.00000 -0.02743 -0.02737 2.78052 R7 2.59234 -0.00337 0.00000 -0.01631 -0.01660 2.57574 R8 2.05151 -0.00111 0.00000 0.00008 0.00008 2.05159 R9 2.57368 -0.00380 0.00000 -0.00683 -0.00653 2.56715 R10 2.52245 -0.00002 0.00000 -0.00138 -0.00138 2.52107 R11 2.79455 0.01102 0.00000 0.03610 0.03547 2.83002 R12 2.81604 0.00565 0.00000 0.00469 0.00436 2.82040 R13 2.04222 -0.00020 0.00000 -0.00094 -0.00094 2.04128 R14 2.04226 -0.00022 0.00000 -0.00079 -0.00079 2.04146 R15 2.51812 0.00079 0.00000 0.00294 0.00294 2.52106 R16 2.80653 0.00527 0.00000 0.00121 0.00078 2.80730 R17 2.04148 0.00009 0.00000 -0.00511 -0.00511 2.03637 R18 2.04530 0.00004 0.00000 0.00085 0.00085 2.04615 R19 2.05619 0.00009 0.00000 0.00052 0.00052 2.05671 R20 2.03547 0.00031 0.00000 0.00475 0.00475 2.04022 A1 2.15451 0.00358 0.00000 -0.02378 -0.01753 2.13699 A2 1.56726 -0.00135 0.00000 -0.07824 -0.08896 1.47829 A3 2.04038 -0.00014 0.00000 0.17601 0.17382 2.21420 A4 1.76172 0.00422 0.00000 -0.07644 -0.08719 1.67454 A5 2.06274 -0.00147 0.00000 -0.00883 -0.00746 2.05528 A6 2.14373 -0.00185 0.00000 -0.01465 -0.01295 2.13078 A7 2.05487 0.00351 0.00000 0.02200 0.01850 2.07337 A8 2.06959 -0.00219 0.00000 -0.01215 -0.01213 2.05746 A9 2.00793 0.00361 0.00000 0.02839 0.02716 2.03509 A10 2.17805 -0.00125 0.00000 -0.01026 -0.00975 2.16830 A11 2.13983 0.00000 0.00000 -0.01076 -0.00692 2.13291 A12 2.15012 0.00043 0.00000 -0.00935 -0.00645 2.14367 A13 1.88892 0.00013 0.00000 0.05999 0.04945 1.93837 A14 2.14745 0.00006 0.00000 0.00192 0.00183 2.14929 A15 2.15129 -0.00006 0.00000 -0.00020 -0.00029 2.15100 A16 1.98034 0.00007 0.00000 0.00035 0.00026 1.98060 A17 2.19967 0.00143 0.00000 -0.01858 -0.01676 2.18291 A18 1.86152 -0.00052 0.00000 0.04899 0.04444 1.90596 A19 2.22166 -0.00090 0.00000 -0.03170 -0.03007 2.19159 A20 2.16802 -0.00009 0.00000 -0.00327 -0.00329 2.16473 A21 2.14339 -0.00024 0.00000 -0.00203 -0.00205 2.14134 A22 1.97157 0.00034 0.00000 0.00508 0.00506 1.97663 A23 1.69808 -0.00199 0.00000 0.01900 0.01491 1.71300 A24 1.47516 0.00133 0.00000 -0.07098 -0.07246 1.40270 A25 1.76214 0.00036 0.00000 0.04286 0.04797 1.81011 A26 2.08739 -0.00095 0.00000 0.01218 0.01044 2.09784 A27 2.11122 0.00077 0.00000 -0.02663 -0.02679 2.08443 A28 2.05448 0.00025 0.00000 0.01706 0.01927 2.07375 A29 1.10870 0.00105 0.00000 -0.02495 -0.02305 1.08565 A30 2.08135 -0.00148 0.00000 -0.06136 -0.06702 2.01432 A31 1.47976 0.00034 0.00000 0.08909 0.09473 1.57449 A32 1.92014 -0.00024 0.00000 0.04363 0.04110 1.96124 A33 2.26026 -0.00131 0.00000 -0.03097 -0.03136 2.22889 A34 2.09180 0.00180 0.00000 -0.00399 -0.00307 2.08873 D1 -1.30200 -0.00336 0.00000 0.02822 0.02435 -1.27765 D2 0.83921 -0.00309 0.00000 0.18052 0.16804 1.00725 D3 0.24753 -0.00095 0.00000 -0.21418 -0.21071 0.03682 D4 -1.83302 -0.00020 0.00000 -0.21913 -0.21428 -2.04730 D5 2.40444 -0.00067 0.00000 -0.22420 -0.21943 2.18501 D6 2.48228 0.00238 0.00000 -0.22353 -0.22642 2.25586 D7 0.40173 0.00313 0.00000 -0.22849 -0.22998 0.17175 D8 -1.64400 0.00266 0.00000 -0.23355 -0.23513 -1.87912 D9 -2.05122 0.00368 0.00000 -0.18524 -0.18342 -2.23464 D10 -0.32042 0.00451 0.00000 -0.11880 -0.11557 -0.43600 D11 1.79928 0.00647 0.00000 -0.08441 -0.08226 1.71702 D12 -0.35007 -0.00021 0.00000 0.08455 0.08448 -0.26559 D13 3.02972 -0.00078 0.00000 0.06058 0.06207 3.09178 D14 2.57488 0.00048 0.00000 0.07541 0.07363 2.64851 D15 -0.32851 -0.00008 0.00000 0.05144 0.05121 -0.27730 D16 1.92026 -0.00138 0.00000 0.04574 0.04844 1.96870 D17 -2.83016 -0.00107 0.00000 -0.02424 -0.02600 -2.85616 D18 0.04437 -0.00073 0.00000 -0.01024 -0.01013 0.03424 D19 -0.99392 -0.00220 0.00000 0.05426 0.05881 -0.93510 D20 0.53885 -0.00189 0.00000 -0.01572 -0.01563 0.52322 D21 -2.86981 -0.00155 0.00000 -0.00172 0.00025 -2.86956 D22 1.45135 -0.00034 0.00000 -0.07436 -0.08054 1.37081 D23 -0.53050 0.00106 0.00000 0.01635 0.01782 -0.51268 D24 2.44905 0.00309 0.00000 0.08085 0.07859 2.52763 D25 -1.43517 -0.00086 0.00000 -0.10024 -0.10465 -1.53982 D26 2.86617 0.00053 0.00000 -0.00953 -0.00629 2.85988 D27 -0.43747 0.00256 0.00000 0.05497 0.05448 -0.38299 D28 0.33504 -0.00140 0.00000 -0.07744 -0.07556 0.25948 D29 -2.91018 -0.00053 0.00000 -0.05135 -0.04947 -2.95965 D30 2.94529 -0.00003 0.00000 0.03428 0.03239 2.97768 D31 -0.29994 0.00084 0.00000 0.06036 0.05848 -0.24146 D32 -1.43173 0.00496 0.00000 0.30984 0.31088 -1.12084 D33 1.68364 0.00514 0.00000 0.25919 0.26139 1.94503 D34 2.17263 0.00367 0.00000 0.22792 0.22711 2.39974 D35 -0.99519 0.00385 0.00000 0.17726 0.17762 -0.81757 D36 -2.65653 -0.00760 0.00000 -0.21804 -0.21562 -2.87215 D37 -1.43245 -0.00677 0.00000 -0.23812 -0.24014 -1.67259 D38 1.85318 -0.00827 0.00000 -0.29197 -0.29197 1.56120 D39 0.01897 -0.00645 0.00000 -0.13582 -0.13125 -0.11228 D40 1.24305 -0.00561 0.00000 -0.15590 -0.15577 1.08728 D41 -1.75451 -0.00711 0.00000 -0.20975 -0.20761 -1.96212 D42 -3.13470 -0.00029 0.00000 -0.05715 -0.05543 3.09306 D43 -0.01672 0.00013 0.00000 -0.06924 -0.06752 -0.08424 D44 0.03848 -0.00053 0.00000 0.00264 0.00092 0.03940 D45 -3.12673 -0.00011 0.00000 -0.00945 -0.01117 -3.13790 D46 1.80800 -0.00091 0.00000 -0.11345 -0.11990 1.68810 D47 0.14490 0.00059 0.00000 -0.09492 -0.09521 0.04969 D48 -2.73822 0.00018 0.00000 -0.10186 -0.10402 -2.84224 D49 -1.36025 -0.00068 0.00000 -0.16466 -0.16943 -1.52968 D50 -3.02335 0.00082 0.00000 -0.14613 -0.14474 3.11510 D51 0.37672 0.00041 0.00000 -0.15307 -0.15355 0.22317 Item Value Threshold Converged? Maximum Force 0.010685 0.000450 NO RMS Force 0.002868 0.000300 NO Maximum Displacement 0.842224 0.001800 NO RMS Displacement 0.190175 0.001200 NO Predicted change in Energy=-8.307939D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.751931 -0.104659 0.019615 2 8 0 1.329160 -1.468365 -0.174591 3 8 0 2.033864 0.773951 -1.072741 4 6 0 -0.532064 -1.268347 1.424695 5 1 0 -0.467101 -1.964476 2.257262 6 6 0 -0.804358 -1.821376 0.088656 7 1 0 -0.678569 -2.890281 -0.053701 8 6 0 -1.473274 0.386291 -0.454562 9 6 0 -2.767966 0.703045 -0.511566 10 1 0 -3.181616 1.584115 -0.043129 11 1 0 -3.490041 0.142345 -1.087120 12 6 0 -0.536178 1.030204 0.520108 13 6 0 -0.213090 2.324524 0.532212 14 1 0 0.430057 2.778683 1.267959 15 1 0 -0.552531 3.019110 -0.225899 16 6 0 -0.111179 0.024021 1.527017 17 1 0 0.333814 0.369366 2.458279 18 6 0 -0.940091 -0.926241 -0.924144 19 1 0 -0.632131 -1.041013 -1.952545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.440884 0.000000 3 O 1.429925 2.516201 0.000000 4 C 2.923192 2.462089 4.122155 0.000000 5 H 3.659246 3.063754 4.984248 1.087191 0.000000 6 C 3.080016 2.178490 4.017471 1.471389 2.199334 7 H 3.697620 2.463216 4.671438 2.199497 2.498476 8 C 3.296638 3.372206 3.582240 2.674941 3.727262 9 C 4.622121 4.649195 4.835030 3.554539 4.480631 10 H 5.214957 5.448121 5.377518 4.160669 5.025226 11 H 5.363221 5.162538 5.559915 4.129030 4.976118 12 C 2.602663 3.194518 3.034461 2.470148 3.462743 13 C 3.166227 4.155011 3.166853 3.715776 4.629886 14 H 3.408720 4.574577 3.474194 4.162774 4.927593 15 H 3.889570 4.866295 3.528075 4.594253 5.568619 16 C 2.399999 2.682772 3.452875 1.363022 2.148037 17 H 2.860566 3.361544 3.939793 2.121354 2.475619 18 C 2.968612 2.450557 3.428869 2.408437 3.379793 19 H 3.232634 2.681494 3.343005 3.386361 4.313061 6 7 8 9 10 6 C 0.000000 7 H 1.085654 0.000000 8 C 2.369880 3.395316 0.000000 9 C 3.254032 4.181771 1.334094 0.000000 10 H 4.155249 5.126946 2.126614 1.080197 0.000000 11 H 3.528674 4.262528 2.127672 1.080296 1.806584 12 C 2.896478 3.964812 1.497583 2.480375 2.760868 13 C 4.211274 5.268221 2.513669 3.200946 3.113096 14 H 4.906636 5.925621 3.509029 4.207414 4.023695 15 H 4.857229 5.913242 2.798534 3.217750 3.000784 16 C 2.440261 3.363593 2.431707 3.416930 3.785080 17 H 3.421973 4.237954 3.427900 4.307244 4.482287 18 C 1.358476 2.164144 1.492492 2.483127 3.478866 19 H 2.192061 2.650954 2.233534 3.111262 4.127595 11 12 13 14 15 11 H 0.000000 12 C 3.478043 0.000000 13 C 4.257059 1.334090 0.000000 14 H 5.278622 2.133089 1.077601 0.000000 15 H 4.200768 2.124274 1.082775 1.804133 0.000000 16 C 4.273689 1.485562 2.508453 2.819256 3.498294 17 H 5.219508 2.224882 2.798479 2.689039 3.874475 18 C 2.769599 2.465094 3.635516 4.517641 4.025362 19 H 3.212000 3.226943 4.204338 5.107834 4.412737 16 17 18 19 16 C 0.000000 17 H 1.088362 0.000000 18 C 2.756498 3.839560 0.000000 19 H 3.676009 4.730495 1.079639 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 1.710111 0.239127 0.005191 2 8 0 1.547848 -1.168787 -0.254798 3 8 0 1.856297 1.200823 -1.042882 4 6 0 -0.360405 -1.378091 1.286838 5 1 0 -0.191932 -2.086508 2.094146 6 6 0 -0.492025 -1.912669 -0.077672 7 1 0 -0.170102 -2.934029 -0.256090 8 6 0 -1.536871 0.159226 -0.559210 9 6 0 -2.865613 0.238946 -0.648069 10 1 0 -3.444947 1.009559 -0.160881 11 1 0 -3.458097 -0.417486 -1.268634 12 6 0 -0.758749 0.918948 0.470404 13 6 0 -0.677018 2.248578 0.542514 14 1 0 -0.146973 2.779103 1.316348 15 1 0 -1.116979 2.902638 -0.199807 16 6 0 -0.184579 -0.036622 1.452294 17 1 0 0.165311 0.342682 2.410541 18 6 0 -0.761498 -1.013676 -1.059839 19 1 0 -0.410659 -1.026126 -2.080808 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4895118 1.0672727 0.8527349 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5406706736 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998391 -0.009467 -0.002530 -0.055851 Ang= -6.50 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) = 0.470680809497E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 1.0014 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 0.018773401 -0.007715974 -0.014236352 2 8 0.028271768 -0.000886107 -0.006169925 3 8 0.001991763 0.003465917 0.003415401 4 6 -0.001922787 -0.001381456 0.003553226 5 1 0.000618143 -0.000479078 -0.000198355 6 6 -0.003836865 0.001960906 -0.002886529 7 1 0.001703093 0.000075984 -0.000532198 8 6 0.004425853 -0.004077741 0.008259383 9 6 0.002608819 0.006618800 -0.011145144 10 1 -0.000205034 -0.000254770 0.000687121 11 1 -0.000101913 -0.000176640 0.000014854 12 6 -0.003119502 -0.004415049 0.000387132 13 6 0.000030903 0.000940495 -0.000876936 14 1 0.000129985 0.000595225 0.001087396 15 1 -0.000692816 0.000088265 0.000538018 16 6 -0.021769088 0.003691381 0.017703244 17 1 -0.000767977 0.004101914 -0.000694604 18 6 -0.015211223 0.003726814 0.003636273 19 1 -0.010926521 -0.005878887 -0.002542006 ------------------------------------------------------------------- Cartesian Forces: Max 0.028271768 RMS 0.007351311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028672375 RMS 0.004383436 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 26 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 --- 0.00273 0.00430 0.00972 0.01194 0.01601 Eigenvalues --- 0.01692 0.01724 0.01912 0.01955 0.02031 Eigenvalues --- 0.02252 0.02407 0.02958 0.03764 0.04098 Eigenvalues --- 0.04483 0.04579 0.06067 0.06861 0.07873 Eigenvalues --- 0.08550 0.08622 0.09222 0.10264 0.10503 Eigenvalues --- 0.10737 0.10795 0.10883 0.12672 0.14916 Eigenvalues --- 0.17221 0.25724 0.26049 0.26786 0.26858 Eigenvalues --- 0.26915 0.27623 0.27927 0.28029 0.34088 Eigenvalues --- 0.34994 0.37735 0.38958 0.44955 0.52331 Eigenvalues --- 0.58381 0.65250 0.75063 0.764021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D4 D3 1 0.35345 0.35240 0.34351 0.25427 0.25321 D5 D9 D11 D10 D51 1 0.24433 0.20522 0.19477 0.18768 0.17938 RFO step: Lambda0=9.650309025D-03 Lambda=-1.66233418D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.832 Iteration 1 RMS(Cart)= 0.18247838 RMS(Int)= 0.02829122 Iteration 2 RMS(Cart)= 0.04393728 RMS(Int)= 0.00334295 Iteration 3 RMS(Cart)= 0.00116449 RMS(Int)= 0.00319088 Iteration 4 RMS(Cart)= 0.00000228 RMS(Int)= 0.00319088 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00319088 Iteration 1 RMS(Cart)= 0.00019540 RMS(Int)= 0.00005759 Iteration 2 RMS(Cart)= 0.00002015 RMS(Int)= 0.00006068 Iteration 3 RMS(Cart)= 0.00000344 RMS(Int)= 0.00006172 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00006193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72288 -0.00116 0.00000 0.00502 0.00738 2.73026 R2 2.70217 -0.00009 0.00000 0.00979 0.00979 2.71196 R3 4.53534 0.02867 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.02433 0.00000 0.00000 0.00000 4.63088 R5 2.05449 0.00019 0.00000 0.00283 0.00283 2.05732 R6 2.78052 0.00324 0.00000 0.00654 0.00937 2.78990 R7 2.57574 0.00267 0.00000 0.00432 0.00386 2.57960 R8 2.05159 0.00019 0.00000 -0.00019 -0.00019 2.05140 R9 2.56715 -0.00223 0.00000 -0.00107 0.00223 2.56938 R10 2.52107 -0.00032 0.00000 0.00269 0.00269 2.52376 R11 2.83002 -0.00143 0.00000 -0.02301 -0.02479 2.80523 R12 2.82040 -0.00025 0.00000 -0.01513 -0.01679 2.80361 R13 2.04128 0.00017 0.00000 0.00082 0.00082 2.04210 R14 2.04146 0.00015 0.00000 0.00065 0.00065 2.04211 R15 2.52106 0.00145 0.00000 0.00847 0.00847 2.52953 R16 2.80730 -0.00117 0.00000 -0.02243 -0.02255 2.78475 R17 2.03637 0.00107 0.00000 0.00135 0.00135 2.03772 R18 2.04615 -0.00010 0.00000 -0.00061 -0.00061 2.04554 R19 2.05671 0.00039 0.00000 0.00348 0.00348 2.06018 R20 2.04022 -0.00007 0.00000 0.00503 0.00503 2.04526 A1 2.13699 0.00219 0.00000 -0.05481 -0.04802 2.08897 A2 1.47829 0.00148 0.00000 -0.01480 -0.02222 1.45608 A3 2.21420 -0.00483 0.00000 0.04781 0.04297 2.25717 A4 1.67454 0.00133 0.00000 -0.16758 -0.16718 1.50735 A5 2.05528 -0.00018 0.00000 -0.00519 -0.00239 2.05289 A6 2.13078 0.00026 0.00000 -0.00248 -0.00024 2.13054 A7 2.07337 0.00010 0.00000 0.00158 -0.00413 2.06924 A8 2.05746 0.00059 0.00000 0.00948 0.00964 2.06710 A9 2.03509 0.00046 0.00000 -0.00689 -0.00798 2.02711 A10 2.16830 -0.00085 0.00000 -0.00152 -0.00069 2.16761 A11 2.13291 -0.00161 0.00000 -0.01109 -0.00717 2.12575 A12 2.14367 -0.00040 0.00000 -0.02343 -0.02005 2.12362 A13 1.93837 0.00272 0.00000 0.06167 0.05186 1.99023 A14 2.14929 0.00006 0.00000 0.00162 0.00153 2.15082 A15 2.15100 -0.00004 0.00000 0.00090 0.00081 2.15182 A16 1.98060 0.00002 0.00000 -0.00097 -0.00106 1.97954 A17 2.18291 -0.00026 0.00000 -0.01561 -0.01419 2.16872 A18 1.90596 0.00037 0.00000 0.02986 0.02525 1.93121 A19 2.19159 -0.00013 0.00000 -0.01938 -0.01847 2.17313 A20 2.16473 0.00006 0.00000 -0.00277 -0.00281 2.16192 A21 2.14134 -0.00004 0.00000 -0.00050 -0.00054 2.14080 A22 1.97663 0.00001 0.00000 0.00377 0.00372 1.98036 A23 1.71300 0.00127 0.00000 0.07004 0.06231 1.77530 A24 1.40270 -0.00060 0.00000 -0.10649 -0.10311 1.29959 A25 1.81011 -0.00082 0.00000 0.02092 0.02332 1.83343 A26 2.09784 -0.00101 0.00000 0.01366 0.01142 2.10926 A27 2.08443 0.00160 0.00000 -0.01027 -0.00828 2.07615 A28 2.07375 -0.00065 0.00000 -0.00008 0.00032 2.07407 A29 1.08565 0.00644 0.00000 0.09422 0.09650 1.18216 A30 2.01432 -0.00210 0.00000 -0.05428 -0.06344 1.95088 A31 1.57449 -0.00126 0.00000 0.05719 0.06233 1.63683 A32 1.96124 -0.00054 0.00000 0.02985 0.02861 1.98985 A33 2.22889 0.00106 0.00000 0.01720 0.01314 2.24203 A34 2.08873 -0.00023 0.00000 -0.03626 -0.03765 2.05109 D1 -1.27765 -0.00278 0.00000 0.09046 0.08422 -1.19343 D2 1.00725 -0.00681 0.00000 0.11596 0.10249 1.10974 D3 0.03682 -0.00018 0.00000 -0.23930 -0.24261 -0.20580 D4 -2.04730 0.00103 0.00000 -0.23789 -0.23672 -2.28402 D5 2.18501 0.00177 0.00000 -0.21657 -0.21627 1.96875 D6 2.25586 0.00183 0.00000 -0.30343 -0.30835 1.94751 D7 0.17175 0.00304 0.00000 -0.30202 -0.30246 -0.13071 D8 -1.87912 0.00378 0.00000 -0.28070 -0.28201 -2.16113 D9 -2.23464 0.00402 0.00000 -0.09781 -0.08900 -2.32364 D10 -0.43600 0.00664 0.00000 -0.00452 -0.00177 -0.43776 D11 1.71702 0.00499 0.00000 -0.03083 -0.03122 1.68580 D12 -0.26559 0.00044 0.00000 0.10270 0.10177 -0.16382 D13 3.09178 -0.00043 0.00000 0.09785 0.09721 -3.09419 D14 2.64851 0.00134 0.00000 0.07366 0.07197 2.72048 D15 -0.27730 0.00048 0.00000 0.06881 0.06741 -0.20989 D16 1.96870 -0.00026 0.00000 0.09487 0.09446 2.06316 D17 -2.85616 -0.00031 0.00000 0.01234 0.01088 -2.84528 D18 0.03424 -0.00070 0.00000 0.02733 0.02712 0.06136 D19 -0.93510 -0.00114 0.00000 0.12557 0.12598 -0.80913 D20 0.52322 -0.00119 0.00000 0.04303 0.04240 0.56562 D21 -2.86956 -0.00158 0.00000 0.05803 0.05864 -2.81092 D22 1.37081 0.00118 0.00000 -0.07843 -0.08139 1.28941 D23 -0.51268 0.00171 0.00000 -0.02757 -0.02808 -0.54076 D24 2.52763 0.00516 0.00000 0.09646 0.09621 2.62384 D25 -1.53982 0.00004 0.00000 -0.08506 -0.08757 -1.62740 D26 2.85988 0.00057 0.00000 -0.03420 -0.03426 2.82562 D27 -0.38299 0.00402 0.00000 0.08983 0.09003 -0.29297 D28 0.25948 -0.00198 0.00000 -0.06793 -0.06652 0.19296 D29 -2.95965 -0.00124 0.00000 -0.04187 -0.04046 -3.00011 D30 2.97768 0.00072 0.00000 0.02668 0.02526 3.00294 D31 -0.24146 0.00146 0.00000 0.05273 0.05132 -0.19014 D32 -1.12084 0.00258 0.00000 0.33524 0.33601 -0.78483 D33 1.94503 0.00225 0.00000 0.26340 0.26496 2.21000 D34 2.39974 0.00072 0.00000 0.26711 0.26525 2.66499 D35 -0.81757 0.00039 0.00000 0.19528 0.19420 -0.62337 D36 -2.87215 -0.00950 0.00000 -0.27528 -0.27335 3.13769 D37 -1.67259 -0.00291 0.00000 -0.17170 -0.17420 -1.84679 D38 1.56120 -0.00614 0.00000 -0.28769 -0.28671 1.27449 D39 -0.11228 -0.00792 0.00000 -0.20335 -0.19943 -0.31172 D40 1.08728 -0.00134 0.00000 -0.09976 -0.10029 0.98699 D41 -1.96212 -0.00457 0.00000 -0.21575 -0.21280 -2.17492 D42 3.09306 -0.00072 0.00000 -0.07616 -0.07494 3.01812 D43 -0.08424 0.00057 0.00000 -0.05762 -0.05641 -0.14065 D44 0.03940 -0.00035 0.00000 0.00518 0.00397 0.04336 D45 -3.13790 0.00094 0.00000 0.02372 0.02250 -3.11540 D46 1.68810 0.00115 0.00000 -0.15236 -0.15885 1.52925 D47 0.04969 -0.00013 0.00000 -0.17124 -0.17076 -0.12107 D48 -2.84224 -0.00006 0.00000 -0.18467 -0.18575 -3.02799 D49 -1.52968 0.00081 0.00000 -0.22442 -0.22988 -1.75956 D50 3.11510 -0.00047 0.00000 -0.24330 -0.24178 2.87331 D51 0.22317 -0.00040 0.00000 -0.25673 -0.25678 -0.03361 Item Value Threshold Converged? Maximum Force 0.008218 0.000450 NO RMS Force 0.002265 0.000300 NO Maximum Displacement 0.893808 0.001800 NO RMS Displacement 0.219070 0.001200 NO Predicted change in Energy=-3.153089D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.598165 -0.004338 -0.213436 2 8 0 1.409521 -1.435886 -0.163390 3 8 0 1.560881 0.673753 -1.477687 4 6 0 -0.477753 -1.291484 1.515117 5 1 0 -0.364236 -1.975141 2.354742 6 6 0 -0.827707 -1.870924 0.203100 7 1 0 -0.804977 -2.950559 0.092183 8 6 0 -1.343198 0.365786 -0.447073 9 6 0 -2.571025 0.813462 -0.722091 10 1 0 -2.958495 1.749131 -0.345061 11 1 0 -3.256620 0.298520 -1.379793 12 6 0 -0.494423 0.999295 0.593062 13 6 0 -0.335914 2.320937 0.734159 14 1 0 0.191960 2.778567 1.555550 15 1 0 -0.718208 3.035057 0.016114 16 6 0 -0.019307 -0.006477 1.559636 17 1 0 0.526999 0.328728 2.441524 18 6 0 -0.905789 -0.997487 -0.835974 19 1 0 -0.711239 -1.180046 -1.884879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444791 0.000000 3 O 1.435105 2.490153 0.000000 4 C 2.992336 2.529831 4.120080 0.000000 5 H 3.785580 3.126980 5.040855 1.088689 0.000000 6 C 3.089094 2.308411 3.873729 1.476349 2.203459 7 H 3.814277 2.695098 4.604064 2.210055 2.502971 8 C 2.973751 3.302115 3.096883 2.710300 3.780009 9 C 4.278980 4.606133 4.202748 3.717214 4.702459 10 H 4.884171 5.408966 4.781636 4.342774 5.281034 11 H 5.002105 5.124517 4.833084 4.316332 5.242344 12 C 2.456957 3.182346 2.935686 2.469439 3.459441 13 C 3.169464 4.238615 3.347134 3.698594 4.591663 14 H 3.584869 4.711563 3.937603 4.124981 4.852401 15 H 3.828342 4.954673 3.605752 4.585171 5.540448 16 C 2.400000 2.655857 3.490707 1.365063 2.151001 17 H 2.882211 3.267765 4.067944 2.119634 2.471770 18 C 2.764721 2.450556 3.047835 2.407753 3.380792 19 H 3.083725 2.743465 2.960558 3.409825 4.327467 6 7 8 9 10 6 C 0.000000 7 H 1.085555 0.000000 8 C 2.385650 3.402737 0.000000 9 C 3.331826 4.236723 1.335518 0.000000 10 H 4.236217 5.188055 2.129140 1.080630 0.000000 11 H 3.621002 4.328254 2.129713 1.080639 1.806606 12 C 2.915700 3.993578 1.484464 2.465043 2.741165 13 C 4.253890 5.331118 2.496506 3.064125 2.893027 14 H 4.948395 5.996516 3.491235 4.084528 3.820658 15 H 4.910764 5.986728 2.780317 2.985525 2.608245 16 C 2.443330 3.382057 2.432724 3.519921 3.917762 17 H 3.418222 4.248210 3.441367 4.454344 4.683084 18 C 1.359655 2.164747 1.483605 2.462827 3.463887 19 H 2.202392 2.655612 2.203691 2.963942 4.000160 11 12 13 14 15 11 H 0.000000 12 C 3.465975 0.000000 13 C 4.133944 1.338570 0.000000 14 H 5.163292 2.136192 1.078313 0.000000 15 H 3.985064 2.127740 1.082454 1.806670 0.000000 16 C 4.383317 1.473627 2.489680 2.793049 3.481646 17 H 5.377654 2.215801 2.761994 2.626578 3.841533 18 C 2.738938 2.489679 3.715106 4.602502 4.125852 19 H 2.986676 3.307072 4.388292 5.321930 4.623950 16 17 18 19 16 C 0.000000 17 H 1.090202 0.000000 18 C 2.739871 3.814934 0.000000 19 H 3.704148 4.746304 1.082303 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 1.458756 0.708594 -0.044349 2 8 0 1.887236 -0.664799 -0.177073 3 8 0 1.213457 1.493478 -1.220492 4 6 0 0.020009 -1.557802 1.277593 5 1 0 0.361419 -2.252848 2.042834 6 6 0 0.023405 -2.025657 -0.122659 7 1 0 0.504601 -2.971708 -0.350408 8 6 0 -1.346272 -0.125106 -0.573457 9 6 0 -2.630166 -0.182558 -0.936670 10 1 0 -3.396531 0.444916 -0.504555 11 1 0 -2.995916 -0.827656 -1.722707 12 6 0 -0.904956 0.636050 0.622167 13 6 0 -1.325629 1.869509 0.927751 14 1 0 -1.088105 2.374004 1.850696 15 1 0 -1.930277 2.463910 0.254852 16 6 0 -0.108075 -0.220270 1.518423 17 1 0 0.194108 0.172465 2.489497 18 6 0 -0.354130 -1.115357 -1.059400 19 1 0 -0.040057 -1.042868 -2.092591 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3910614 1.1265473 0.9361824 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 351.2974190753 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990719 -0.031306 0.003870 -0.132216 Ang= -15.62 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) = 0.454212856324E-01 A.U. after 17 cycles NFock= 16 Conv=0.38D-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 0.023704926 -0.012888171 -0.021938092 2 8 0.024806515 0.003190495 -0.003289296 3 8 0.003138763 0.005867057 0.003849002 4 6 0.002347548 -0.002097627 -0.004733830 5 1 -0.000058241 0.000264557 -0.000918440 6 6 -0.000994129 0.006864362 -0.000058844 7 1 0.002409686 0.000955401 -0.000104507 8 6 -0.003936651 -0.001014548 0.000951847 9 6 0.001559898 0.004689957 -0.009114423 10 1 -0.000374459 -0.000230801 0.000357361 11 1 -0.000094362 -0.000090682 -0.000033938 12 6 -0.003655245 0.002235607 0.004866772 13 6 0.001478585 0.001538561 -0.000758390 14 1 0.000606419 0.000163254 0.000151516 15 1 -0.000485715 0.000057903 0.000481627 16 6 -0.021038122 -0.003191189 0.028214234 17 1 -0.001614216 0.003786097 -0.000139643 18 6 -0.020078203 -0.003622881 0.002879834 19 1 -0.007722995 -0.006477352 -0.000662790 ------------------------------------------------------------------- Cartesian Forces: Max 0.028214234 RMS 0.008333567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033393784 RMS 0.004911915 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 --- 0.00327 0.00424 0.00973 0.01199 0.01610 Eigenvalues --- 0.01689 0.01729 0.01911 0.01962 0.02023 Eigenvalues --- 0.02247 0.02438 0.02953 0.03774 0.04105 Eigenvalues --- 0.04493 0.04580 0.06033 0.07143 0.07810 Eigenvalues --- 0.08557 0.08620 0.09429 0.10266 0.10564 Eigenvalues --- 0.10747 0.10868 0.11247 0.13033 0.15159 Eigenvalues --- 0.17256 0.25807 0.26072 0.26822 0.26864 Eigenvalues --- 0.26919 0.27628 0.27928 0.28029 0.34387 Eigenvalues --- 0.35393 0.37800 0.39516 0.44216 0.52295 Eigenvalues --- 0.58674 0.65135 0.75132 0.764231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D7 D8 D10 D9 1 0.37841 0.37652 0.37341 0.25603 0.25203 D11 D3 D4 D5 A2 1 0.24885 0.23928 0.23740 0.23428 0.16021 RFO step: Lambda0=1.793962756D-02 Lambda=-8.21918934D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.819 Iteration 1 RMS(Cart)= 0.13197019 RMS(Int)= 0.03144352 Iteration 2 RMS(Cart)= 0.03452303 RMS(Int)= 0.00457890 Iteration 3 RMS(Cart)= 0.00189380 RMS(Int)= 0.00420006 Iteration 4 RMS(Cart)= 0.00000510 RMS(Int)= 0.00420006 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00420006 Iteration 1 RMS(Cart)= 0.00034416 RMS(Int)= 0.00009676 Iteration 2 RMS(Cart)= 0.00003490 RMS(Int)= 0.00010138 Iteration 3 RMS(Cart)= 0.00000436 RMS(Int)= 0.00010257 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00010275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73026 -0.00498 0.00000 0.00244 0.00474 2.73499 R2 2.71196 -0.00070 0.00000 0.00652 0.00652 2.71847 R3 4.53534 0.03339 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.02510 0.00000 0.00000 0.00000 4.63088 R5 2.05732 -0.00088 0.00000 0.00195 0.00195 2.05927 R6 2.78990 -0.00336 0.00000 -0.02693 -0.02545 2.76444 R7 2.57960 -0.00074 0.00000 -0.01334 -0.01405 2.56554 R8 2.05140 -0.00089 0.00000 -0.00348 -0.00348 2.04793 R9 2.56938 -0.00616 0.00000 -0.00787 -0.00551 2.56387 R10 2.52376 0.00227 0.00000 0.00264 0.00264 2.52640 R11 2.80523 0.00884 0.00000 0.02076 0.02196 2.82719 R12 2.80361 0.00535 0.00000 0.00524 0.00535 2.80896 R13 2.04210 0.00006 0.00000 -0.00029 -0.00029 2.04180 R14 2.04211 0.00012 0.00000 0.00084 0.00084 2.04295 R15 2.52953 0.00191 0.00000 0.00408 0.00408 2.53362 R16 2.78475 0.00503 0.00000 0.00413 0.00530 2.79005 R17 2.03772 0.00048 0.00000 0.00058 0.00058 2.03829 R18 2.04554 -0.00011 0.00000 -0.00161 -0.00161 2.04393 R19 2.06018 0.00024 0.00000 0.00088 0.00088 2.06106 R20 2.04526 0.00035 0.00000 0.00558 0.00558 2.05084 A1 2.08897 0.00378 0.00000 -0.01076 -0.00326 2.08571 A2 1.45608 -0.00123 0.00000 -0.19103 -0.20081 1.25526 A3 2.25717 -0.00374 0.00000 0.06571 0.04844 2.30561 A4 1.50735 0.00689 0.00000 -0.07599 -0.08240 1.42496 A5 2.05289 -0.00141 0.00000 0.00030 0.00163 2.05452 A6 2.13054 -0.00150 0.00000 -0.00884 -0.00782 2.12271 A7 2.06924 0.00320 0.00000 0.00348 0.00023 2.06946 A8 2.06710 -0.00152 0.00000 0.00179 0.00011 2.06721 A9 2.02711 0.00310 0.00000 -0.00296 -0.00128 2.02582 A10 2.16761 -0.00139 0.00000 0.00053 0.00021 2.16782 A11 2.12575 0.00091 0.00000 0.00980 0.01208 2.13783 A12 2.12362 -0.00067 0.00000 -0.00764 -0.00511 2.11851 A13 1.99023 -0.00011 0.00000 0.01226 0.00662 1.99684 A14 2.15082 0.00027 0.00000 0.00323 0.00323 2.15404 A15 2.15182 -0.00013 0.00000 -0.00196 -0.00197 2.14985 A16 1.97954 -0.00012 0.00000 -0.00097 -0.00098 1.97856 A17 2.16872 0.00116 0.00000 -0.00337 -0.00259 2.16613 A18 1.93121 -0.00152 0.00000 0.00398 0.00361 1.93483 A19 2.17313 0.00040 0.00000 -0.00032 -0.00060 2.17253 A20 2.16192 -0.00012 0.00000 -0.00371 -0.00374 2.15818 A21 2.14080 0.00019 0.00000 0.00114 0.00111 2.14191 A22 1.98036 -0.00007 0.00000 0.00277 0.00274 1.98310 A23 1.77530 -0.00158 0.00000 0.05821 0.05005 1.82536 A24 1.29959 0.00333 0.00000 -0.06369 -0.06098 1.23861 A25 1.83343 -0.00195 0.00000 -0.01539 -0.01012 1.82331 A26 2.10926 -0.00192 0.00000 0.00560 0.00382 2.11308 A27 2.07615 0.00182 0.00000 -0.02040 -0.01920 2.05695 A28 2.07407 0.00007 0.00000 0.02017 0.02067 2.09474 A29 1.18216 0.00362 0.00000 -0.00120 0.00233 1.18448 A30 1.95088 -0.00122 0.00000 -0.09582 -0.10369 1.84719 A31 1.63683 -0.00171 0.00000 0.10609 0.11252 1.74935 A32 1.98985 -0.00061 0.00000 0.02607 0.02514 2.01499 A33 2.24203 -0.00159 0.00000 -0.02270 -0.02359 2.21844 A34 2.05109 0.00216 0.00000 -0.00422 -0.00309 2.04800 D1 -1.19343 -0.00354 0.00000 0.18071 0.16547 -1.02795 D2 1.10974 -0.00751 0.00000 0.12939 0.10904 1.21878 D3 -0.20580 0.00098 0.00000 -0.23283 -0.22903 -0.43483 D4 -2.28402 0.00238 0.00000 -0.22158 -0.21584 -2.49985 D5 1.96875 0.00143 0.00000 -0.23516 -0.23145 1.73729 D6 1.94751 0.00349 0.00000 -0.39390 -0.39651 1.55100 D7 -0.13071 0.00489 0.00000 -0.38265 -0.38331 -0.51402 D8 -2.16113 0.00393 0.00000 -0.39624 -0.39893 -2.56006 D9 -2.32364 0.00274 0.00000 -0.23796 -0.23554 -2.55918 D10 -0.43776 0.00347 0.00000 -0.18037 -0.17500 -0.61277 D11 1.68580 0.00463 0.00000 -0.16205 -0.16170 1.52410 D12 -0.16382 -0.00093 0.00000 0.04019 0.03896 -0.12486 D13 -3.09419 -0.00172 0.00000 0.04320 0.04361 -3.05058 D14 2.72048 0.00008 0.00000 0.01794 0.01421 2.73469 D15 -0.20989 -0.00071 0.00000 0.02095 0.01886 -0.19103 D16 2.06316 -0.00265 0.00000 0.06876 0.06936 2.13252 D17 -2.84528 0.00016 0.00000 0.02791 0.02651 -2.81877 D18 0.06136 0.00000 0.00000 0.05671 0.05642 0.11778 D19 -0.80913 -0.00377 0.00000 0.09053 0.09359 -0.71554 D20 0.56562 -0.00095 0.00000 0.04968 0.05075 0.61636 D21 -2.81092 -0.00111 0.00000 0.07848 0.08065 -2.73027 D22 1.28941 0.00129 0.00000 -0.13164 -0.14016 1.14926 D23 -0.54076 0.00121 0.00000 -0.01436 -0.01386 -0.55462 D24 2.62384 0.00316 0.00000 0.03143 0.02887 2.65271 D25 -1.62740 0.00043 0.00000 -0.12857 -0.13518 -1.76258 D26 2.82562 0.00035 0.00000 -0.01129 -0.00888 2.81673 D27 -0.29297 0.00229 0.00000 0.03449 0.03384 -0.25913 D28 0.19296 -0.00069 0.00000 -0.03836 -0.03872 0.15424 D29 -3.00011 -0.00018 0.00000 -0.03076 -0.03113 -3.03124 D30 3.00294 -0.00022 0.00000 0.01718 0.01754 3.02048 D31 -0.19014 0.00028 0.00000 0.02477 0.02513 -0.16500 D32 -0.78483 0.00179 0.00000 0.18181 0.18062 -0.60421 D33 2.21000 0.00198 0.00000 0.18399 0.18374 2.39374 D34 2.66499 0.00147 0.00000 0.13370 0.13014 2.79513 D35 -0.62337 0.00167 0.00000 0.13588 0.13326 -0.49011 D36 3.13769 -0.00703 0.00000 -0.09543 -0.09358 3.04411 D37 -1.84679 -0.00353 0.00000 -0.12285 -0.12485 -1.97164 D38 1.27449 -0.00530 0.00000 -0.16359 -0.16355 1.11094 D39 -0.31172 -0.00641 0.00000 -0.04396 -0.04036 -0.35208 D40 0.98699 -0.00291 0.00000 -0.07138 -0.07164 0.91535 D41 -2.17492 -0.00467 0.00000 -0.11212 -0.11033 -2.28525 D42 3.01812 0.00040 0.00000 -0.00446 -0.00392 3.01419 D43 -0.14065 0.00061 0.00000 0.01107 0.01161 -0.12903 D44 0.04336 0.00032 0.00000 -0.00723 -0.00777 0.03559 D45 -3.11540 0.00053 0.00000 0.00830 0.00776 -3.10764 D46 1.52925 0.00195 0.00000 -0.08721 -0.09449 1.43475 D47 -0.12107 0.00146 0.00000 -0.11828 -0.11830 -0.23937 D48 -3.02799 0.00139 0.00000 -0.14170 -0.14354 3.11165 D49 -1.75956 0.00222 0.00000 -0.08533 -0.09156 -1.85111 D50 2.87331 0.00174 0.00000 -0.11640 -0.11537 2.75794 D51 -0.03361 0.00166 0.00000 -0.13982 -0.14060 -0.17421 Item Value Threshold Converged? Maximum Force 0.007666 0.000450 NO RMS Force 0.002538 0.000300 NO Maximum Displacement 0.650793 0.001800 NO RMS Displacement 0.150397 0.001200 NO Predicted change in Energy= 1.036148D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.474520 0.104682 -0.360397 2 8 0 1.395665 -1.284462 0.038010 3 8 0 1.216496 0.464897 -1.729013 4 6 0 -0.432784 -1.308974 1.539061 5 1 0 -0.283653 -1.991247 2.375572 6 6 0 -0.825537 -1.884976 0.252987 7 1 0 -0.837001 -2.963975 0.152640 8 6 0 -1.294814 0.368174 -0.444592 9 6 0 -2.459799 0.880233 -0.854400 10 1 0 -2.832233 1.842668 -0.534341 11 1 0 -3.103378 0.387879 -1.570031 12 6 0 -0.482329 0.991486 0.646107 13 6 0 -0.397588 2.312427 0.859403 14 1 0 0.096372 2.749650 1.712783 15 1 0 -0.821689 3.042269 0.183143 16 6 0 0.045646 -0.038658 1.562563 17 1 0 0.683950 0.250093 2.398473 18 6 0 -0.895377 -1.021092 -0.790836 19 1 0 -0.747832 -1.250176 -1.841329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.447297 0.000000 3 O 1.438554 2.492936 0.000000 4 C 3.040424 2.365794 4.067807 0.000000 5 H 3.869059 2.963756 5.013053 1.089718 0.000000 6 C 3.102458 2.310968 3.690546 1.462881 2.193239 7 H 3.875951 2.796195 4.417537 2.196493 2.488739 8 C 2.783114 3.194181 2.822369 2.736934 3.813482 9 C 4.040344 4.510754 3.801657 3.824928 4.838773 10 H 4.647469 5.289769 4.440462 4.470929 5.446261 11 H 4.743476 5.062007 4.323485 4.435971 5.401747 12 C 2.372494 3.012736 2.967237 2.468186 3.453580 13 C 3.141153 4.102201 3.566305 3.684796 4.564358 14 H 3.632247 4.557092 4.280272 4.096659 4.802063 15 H 3.767947 4.863982 3.801761 4.574175 5.516567 16 C 2.400000 2.387224 3.529720 1.357627 2.140567 17 H 2.873589 2.903994 4.167240 2.101517 2.441389 18 C 2.658770 2.450556 2.747425 2.392758 3.367721 19 H 2.994603 2.850907 2.610110 3.395549 4.306611 6 7 8 9 10 6 C 0.000000 7 H 1.083715 0.000000 8 C 2.404896 3.416065 0.000000 9 C 3.397573 4.292498 1.336913 0.000000 10 H 4.306048 5.249449 2.132098 1.080475 0.000000 11 H 3.698354 4.397611 2.130236 1.081080 1.806263 12 C 2.923418 4.001871 1.496086 2.484811 2.764058 13 C 4.262520 5.341631 2.507097 3.039903 2.844413 14 H 4.945774 5.995894 3.501584 4.076660 3.801172 15 H 4.927742 6.006341 2.787235 2.904185 2.448695 16 C 2.425457 3.365179 2.447655 3.600462 4.027230 17 H 3.382334 4.205626 3.465901 4.567430 4.847807 18 C 1.356739 2.160637 1.486437 2.463025 3.466745 19 H 2.189788 2.630774 2.206609 2.905771 3.952042 11 12 13 14 15 11 H 0.000000 12 C 3.485040 0.000000 13 C 4.114284 1.340732 0.000000 14 H 5.156863 2.136313 1.078619 0.000000 15 H 3.914780 2.129604 1.081600 1.807834 0.000000 16 C 4.462223 1.476430 2.493691 2.792812 3.485280 17 H 5.487428 2.231739 2.791359 2.657669 3.869223 18 C 2.732693 2.507166 3.752790 4.633591 4.179110 19 H 2.881914 3.358999 4.484280 5.416918 4.746475 16 17 18 19 16 C 0.000000 17 H 1.090667 0.000000 18 C 2.718306 3.779137 0.000000 19 H 3.699170 4.719823 1.085258 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 1.135558 1.074206 -0.074100 2 8 0 1.916172 -0.142524 -0.004270 3 8 0 0.711121 1.571027 -1.355686 4 6 0 0.478658 -1.637449 1.134033 5 1 0 1.011713 -2.299518 1.815944 6 6 0 0.515373 -1.957749 -0.292880 7 1 0 1.161048 -2.762336 -0.624818 8 6 0 -1.225412 -0.319127 -0.553859 9 6 0 -2.462311 -0.496652 -1.029151 10 1 0 -3.342238 -0.065197 -0.574177 11 1 0 -2.675400 -1.054585 -1.930283 12 6 0 -0.957353 0.335657 0.764350 13 6 0 -1.691561 1.337370 1.269396 14 1 0 -1.563852 1.728291 2.266537 15 1 0 -2.471939 1.831626 0.706741 16 6 0 0.087966 -0.392877 1.510267 17 1 0 0.420494 -0.026433 2.482223 18 6 0 -0.064996 -1.054112 -1.121948 19 1 0 0.190724 -0.857530 -2.158166 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576749 1.1587110 1.0135938 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 353.9041835297 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991975 -0.041002 -0.013269 -0.118862 Ang= -14.53 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) = 0.581860441231E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 1.0017 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 0.029367770 -0.014123673 -0.027680524 2 8 0.038062234 0.003934746 -0.011590251 3 8 0.005797647 0.006702447 0.002691666 4 6 -0.001517027 -0.007746809 0.005660891 5 1 -0.000056455 -0.000223899 -0.000654061 6 6 -0.005408601 0.002728850 -0.004886489 7 1 0.002107467 -0.000450550 -0.000710821 8 6 -0.004019206 -0.000060756 0.002987334 9 6 0.003866851 0.003407191 -0.006365753 10 1 -0.000338874 -0.000369521 0.000288705 11 1 0.000019341 -0.000145905 0.000172037 12 6 -0.006542926 -0.002595955 0.002150846 13 6 0.001556115 -0.000486997 -0.000718678 14 1 0.000735774 0.000140564 0.000039899 15 1 -0.000528185 0.000252316 0.000450252 16 6 -0.025867200 0.009340554 0.040010314 17 1 -0.002726061 0.006399448 0.000437405 18 6 -0.027315186 -0.002302378 -0.002162110 19 1 -0.007193477 -0.004399674 -0.000120662 ------------------------------------------------------------------- Cartesian Forces: Max 0.040010314 RMS 0.011126889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049745944 RMS 0.007053811 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 --- 0.00251 0.00567 0.00972 0.01203 0.01625 Eigenvalues --- 0.01693 0.01739 0.01911 0.01972 0.02021 Eigenvalues --- 0.02242 0.02444 0.02921 0.03743 0.04287 Eigenvalues --- 0.04513 0.04607 0.05960 0.07254 0.07632 Eigenvalues --- 0.08559 0.08616 0.09345 0.10232 0.10535 Eigenvalues --- 0.10747 0.10868 0.11452 0.13263 0.15270 Eigenvalues --- 0.17311 0.25860 0.26077 0.26831 0.26869 Eigenvalues --- 0.26921 0.27615 0.27927 0.28028 0.34344 Eigenvalues --- 0.35504 0.37715 0.39599 0.42797 0.52247 Eigenvalues --- 0.58701 0.64812 0.75182 0.763771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D32 D38 D36 D33 D34 1 0.33797 -0.31458 -0.30982 0.29152 0.23925 D37 D41 D39 D51 D50 1 -0.23199 -0.21293 -0.20817 -0.20523 -0.20147 RFO step: Lambda0=6.618064645D-03 Lambda=-2.14973745D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.851 Iteration 1 RMS(Cart)= 0.16743993 RMS(Int)= 0.03902268 Iteration 2 RMS(Cart)= 0.04978777 RMS(Int)= 0.00471068 Iteration 3 RMS(Cart)= 0.00227375 RMS(Int)= 0.00402321 Iteration 4 RMS(Cart)= 0.00000691 RMS(Int)= 0.00402320 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00402320 Iteration 1 RMS(Cart)= 0.00042041 RMS(Int)= 0.00014978 Iteration 2 RMS(Cart)= 0.00005725 RMS(Int)= 0.00015936 Iteration 3 RMS(Cart)= 0.00001067 RMS(Int)= 0.00016296 Iteration 4 RMS(Cart)= 0.00000209 RMS(Int)= 0.00016370 Iteration 5 RMS(Cart)= 0.00000041 RMS(Int)= 0.00016385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73499 -0.00916 0.00000 -0.00731 -0.00574 2.72925 R2 2.71847 -0.00192 0.00000 -0.00984 -0.00984 2.70864 R3 4.53534 0.04975 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.03605 0.00000 0.00000 0.00000 4.63088 R5 2.05927 -0.00037 0.00000 -0.00190 -0.00190 2.05737 R6 2.76444 0.00609 0.00000 0.00619 0.01026 2.77470 R7 2.56554 0.00981 0.00000 0.00547 0.00570 2.57125 R8 2.04793 0.00049 0.00000 0.00161 0.00161 2.04953 R9 2.56387 -0.00262 0.00000 -0.00631 -0.00219 2.56168 R10 2.52640 -0.00017 0.00000 -0.00201 -0.00201 2.52439 R11 2.82719 0.00471 0.00000 -0.00106 -0.00162 2.82558 R12 2.80896 0.00469 0.00000 0.00673 0.00567 2.81463 R13 2.04180 -0.00013 0.00000 0.00023 0.00023 2.04204 R14 2.04295 -0.00006 0.00000 -0.00059 -0.00059 2.04235 R15 2.53362 -0.00002 0.00000 -0.00621 -0.00621 2.52740 R16 2.79005 0.00072 0.00000 0.01123 0.01159 2.80163 R17 2.03829 0.00043 0.00000 0.00109 0.00109 2.03939 R18 2.04393 0.00010 0.00000 0.00102 0.00102 2.04495 R19 2.06106 0.00043 0.00000 -0.00143 -0.00143 2.05963 R20 2.05084 0.00007 0.00000 -0.00588 -0.00588 2.04496 A1 2.08571 -0.00191 0.00000 0.03399 0.04821 2.13392 A2 1.25526 0.00562 0.00000 0.13122 0.12333 1.37859 A3 2.30561 -0.00245 0.00000 -0.07741 -0.09059 2.21502 A4 1.42496 0.00866 0.00000 0.11729 0.11686 1.54181 A5 2.05452 -0.00044 0.00000 -0.00709 -0.00458 2.04994 A6 2.12271 -0.00012 0.00000 0.00107 0.00298 2.12569 A7 2.06946 0.00095 0.00000 0.01452 0.00934 2.07880 A8 2.06721 0.00008 0.00000 -0.00251 -0.00304 2.06417 A9 2.02582 0.00177 0.00000 0.00103 0.00086 2.02668 A10 2.16782 -0.00134 0.00000 -0.00041 0.00002 2.16784 A11 2.13783 -0.00164 0.00000 -0.01024 -0.00653 2.13130 A12 2.11851 -0.00115 0.00000 0.00777 0.01066 2.12917 A13 1.99684 0.00295 0.00000 -0.01704 -0.02668 1.97017 A14 2.15404 0.00030 0.00000 -0.00326 -0.00332 2.15072 A15 2.14985 -0.00025 0.00000 0.00118 0.00112 2.15096 A16 1.97856 -0.00003 0.00000 0.00136 0.00130 1.97987 A17 2.16613 0.00087 0.00000 0.00741 0.00815 2.17428 A18 1.93483 0.00049 0.00000 -0.01705 -0.02015 1.91468 A19 2.17253 -0.00146 0.00000 0.01836 0.01886 2.19139 A20 2.15818 -0.00026 0.00000 0.00548 0.00548 2.16366 A21 2.14191 0.00042 0.00000 -0.00210 -0.00210 2.13981 A22 1.98310 -0.00015 0.00000 -0.00338 -0.00338 1.97972 A23 1.82536 -0.00162 0.00000 -0.06440 -0.07109 1.75426 A24 1.23861 0.00486 0.00000 0.07124 0.07382 1.31243 A25 1.82331 -0.00260 0.00000 0.01903 0.02268 1.84599 A26 2.11308 -0.00356 0.00000 0.00367 0.00030 2.11338 A27 2.05695 0.00285 0.00000 0.01384 0.01764 2.07459 A28 2.09474 0.00042 0.00000 -0.02317 -0.02384 2.07090 A29 1.18448 0.00936 0.00000 -0.06718 -0.06558 1.11890 A30 1.84719 -0.00134 0.00000 0.10793 0.09971 1.94690 A31 1.74935 -0.00477 0.00000 -0.07919 -0.07271 1.67663 A32 2.01499 -0.00235 0.00000 -0.02866 -0.02854 1.98645 A33 2.21844 0.00075 0.00000 0.01417 0.01211 2.23055 A34 2.04800 0.00139 0.00000 0.01759 0.01817 2.06617 D1 -1.02795 -0.01160 0.00000 -0.03949 -0.05319 -1.08114 D2 1.21878 -0.01187 0.00000 -0.06645 -0.08474 1.13404 D3 -0.43483 0.00243 0.00000 0.24255 0.24040 -0.19443 D4 -2.49985 0.00527 0.00000 0.21463 0.21777 -2.28209 D5 1.73729 0.00361 0.00000 0.23611 0.23658 1.97387 D6 1.55100 0.00449 0.00000 0.39587 0.38869 1.93969 D7 -0.51402 0.00733 0.00000 0.36795 0.36605 -0.14797 D8 -2.56006 0.00567 0.00000 0.38943 0.38486 -2.17520 D9 -2.55918 0.00534 0.00000 0.13416 0.14205 -2.41713 D10 -0.61277 0.00457 0.00000 0.05811 0.06159 -0.55118 D11 1.52410 0.00344 0.00000 0.08450 0.08498 1.60908 D12 -0.12486 -0.00005 0.00000 -0.06574 -0.06708 -0.19195 D13 -3.05058 -0.00228 0.00000 -0.05664 -0.05711 -3.10769 D14 2.73469 0.00139 0.00000 -0.03355 -0.03563 2.69906 D15 -0.19103 -0.00084 0.00000 -0.02445 -0.02566 -0.21669 D16 2.13252 -0.00326 0.00000 -0.09811 -0.09767 2.03485 D17 -2.81877 0.00111 0.00000 -0.04991 -0.05153 -2.87030 D18 0.11778 -0.00039 0.00000 -0.08377 -0.08482 0.03296 D19 -0.71554 -0.00472 0.00000 -0.13036 -0.12933 -0.84487 D20 0.61636 -0.00035 0.00000 -0.08216 -0.08319 0.53317 D21 -2.73027 -0.00185 0.00000 -0.11602 -0.11649 -2.84676 D22 1.14926 0.00510 0.00000 0.11859 0.11378 1.26304 D23 -0.55462 0.00186 0.00000 0.01200 0.01268 -0.54194 D24 2.65271 0.00574 0.00000 -0.04642 -0.04881 2.60390 D25 -1.76258 0.00250 0.00000 0.12854 0.12483 -1.63775 D26 2.81673 -0.00074 0.00000 0.02195 0.02373 2.84046 D27 -0.25913 0.00314 0.00000 -0.03646 -0.03776 -0.29689 D28 0.15424 -0.00104 0.00000 0.06037 0.06104 0.21529 D29 -3.03124 -0.00042 0.00000 0.03873 0.03941 -2.99183 D30 3.02048 0.00012 0.00000 -0.02998 -0.03066 2.98982 D31 -0.16500 0.00074 0.00000 -0.05162 -0.05229 -0.21729 D32 -0.60421 0.00047 0.00000 -0.34647 -0.34591 -0.95012 D33 2.39374 -0.00036 0.00000 -0.28096 -0.27944 2.11430 D34 2.79513 -0.00008 0.00000 -0.26545 -0.26697 2.52816 D35 -0.49011 -0.00091 0.00000 -0.19995 -0.20050 -0.69061 D36 3.04411 -0.01004 0.00000 0.23018 0.23471 -3.00437 D37 -1.97164 -0.00049 0.00000 0.19511 0.19235 -1.77930 D38 1.11094 -0.00398 0.00000 0.24762 0.24754 1.35848 D39 -0.35208 -0.00959 0.00000 0.14727 0.15308 -0.19900 D40 0.91535 -0.00004 0.00000 0.11220 0.11072 1.02607 D41 -2.28525 -0.00352 0.00000 0.16472 0.16591 -2.11933 D42 3.01419 0.00015 0.00000 0.03912 0.04028 3.05447 D43 -0.12903 0.00021 0.00000 0.03950 0.04066 -0.08838 D44 0.03559 0.00090 0.00000 -0.03222 -0.03338 0.00222 D45 -3.10764 0.00096 0.00000 -0.03184 -0.03300 -3.14064 D46 1.43475 0.00292 0.00000 0.15341 0.14835 1.58310 D47 -0.23937 0.00108 0.00000 0.19123 0.19063 -0.04874 D48 3.11165 0.00235 0.00000 0.22144 0.21904 -2.95249 D49 -1.85111 0.00231 0.00000 0.21811 0.21452 -1.63660 D50 2.75794 0.00048 0.00000 0.25592 0.25680 3.01474 D51 -0.17421 0.00175 0.00000 0.28613 0.28521 0.11099 Item Value Threshold Converged? Maximum Force 0.011202 0.000450 NO RMS Force 0.003226 0.000300 NO Maximum Displacement 0.709777 0.001800 NO RMS Displacement 0.208319 0.001200 NO Predicted change in Energy=-8.828014D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.633549 0.000050 -0.139934 2 8 0 1.359777 -1.413906 -0.031960 3 8 0 1.592094 0.693919 -1.393457 4 6 0 -0.492750 -1.297955 1.471563 5 1 0 -0.383660 -1.996486 2.299479 6 6 0 -0.810846 -1.857009 0.151635 7 1 0 -0.743879 -2.931365 0.019145 8 6 0 -1.381871 0.378693 -0.450150 9 6 0 -2.640115 0.776159 -0.658325 10 1 0 -3.048846 1.687890 -0.246769 11 1 0 -3.329490 0.248011 -1.301659 12 6 0 -0.508408 1.013848 0.583947 13 6 0 -0.254753 2.324694 0.662048 14 1 0 0.313888 2.782526 1.456847 15 1 0 -0.605912 3.031640 -0.078185 16 6 0 -0.061992 -0.010234 1.558605 17 1 0 0.432406 0.318552 2.472593 18 6 0 -0.900312 -0.967565 -0.867425 19 1 0 -0.670242 -1.130563 -1.912193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444259 0.000000 3 O 1.433350 2.520034 0.000000 4 C 2.966966 2.388698 4.064785 0.000000 5 H 3.742463 2.968935 4.977917 1.088711 0.000000 6 C 3.083626 2.222982 3.829969 1.468310 2.194350 7 H 3.777654 2.594352 4.538161 2.200139 2.490718 8 C 3.054891 3.302261 3.135867 2.700863 3.768070 9 C 4.374389 4.603027 4.296368 3.667362 4.639801 10 H 4.978458 5.394742 4.882745 4.289704 5.211643 11 H 5.103220 5.134523 4.942596 4.257683 5.165644 12 C 2.477856 3.124651 2.902515 2.476396 3.467091 13 C 3.100456 4.131039 3.208640 3.719616 4.622812 14 H 3.468917 4.573890 3.757702 4.159472 4.902607 15 H 3.769554 4.860962 3.467869 4.599991 5.566394 16 C 2.400000 2.553746 3.456371 1.360645 2.144193 17 H 2.893006 3.183427 4.053655 2.114491 2.460759 18 C 2.808198 2.450556 3.041271 2.397108 3.369701 19 H 3.118757 2.781464 2.952285 3.392540 4.309308 6 7 8 9 10 6 C 0.000000 7 H 1.084565 0.000000 8 C 2.384654 3.403492 0.000000 9 C 3.306937 4.219054 1.335850 0.000000 10 H 4.211137 5.169246 2.129359 1.080598 0.000000 11 H 3.589811 4.305617 2.129641 1.080767 1.806878 12 C 2.918935 3.992387 1.495231 2.478691 2.756492 13 C 4.249282 5.317775 2.508844 3.135490 3.006397 14 H 4.949129 5.986185 3.505801 4.150373 3.925368 15 H 4.898337 5.965396 2.789014 3.092207 2.793208 16 C 2.439451 3.371634 2.434838 3.489973 3.881275 17 H 3.415492 4.238516 3.440587 4.410492 4.624839 18 C 1.355580 2.160322 1.489439 2.472087 3.471722 19 H 2.192460 2.641662 2.218523 3.014660 4.046613 11 12 13 14 15 11 H 0.000000 12 C 3.478581 0.000000 13 C 4.197948 1.337445 0.000000 14 H 5.225641 2.136901 1.079198 0.000000 15 H 4.082078 2.125891 1.082142 1.806769 0.000000 16 C 4.350212 1.482561 2.508557 2.819778 3.496846 17 H 5.329336 2.221609 2.788344 2.667761 3.865931 18 C 2.750835 2.487181 3.687141 4.575992 4.086957 19 H 3.056929 3.294755 4.328759 5.256540 4.548809 16 17 18 19 16 C 0.000000 17 H 1.089910 0.000000 18 C 2.739505 3.819157 0.000000 19 H 3.697505 4.747854 1.082146 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 1.540500 0.587562 -0.076428 2 8 0 1.760511 -0.838541 -0.137328 3 8 0 1.294927 1.374654 -1.248892 4 6 0 -0.055566 -1.532489 1.250541 5 1 0 0.265013 -2.249549 2.004428 6 6 0 -0.134462 -2.000750 -0.138862 7 1 0 0.296241 -2.966294 -0.380730 8 6 0 -1.416405 -0.029069 -0.533417 9 6 0 -2.729700 -0.052994 -0.776685 10 1 0 -3.433020 0.612346 -0.296730 11 1 0 -3.183833 -0.698819 -1.514744 12 6 0 -0.834507 0.730775 0.615385 13 6 0 -1.042730 2.031153 0.848665 14 1 0 -0.681757 2.552469 1.721932 15 1 0 -1.595818 2.664473 0.167467 16 6 0 -0.089608 -0.195595 1.501360 17 1 0 0.242602 0.165797 2.474466 18 6 0 -0.496978 -1.075456 -1.060823 19 1 0 -0.201192 -1.023767 -2.100477 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4158494 1.1360251 0.9281184 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 352.0556442644 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985640 0.052517 -0.003277 0.160451 Ang= 19.44 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) = 0.506222212591E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 1.0015 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 0.022880569 -0.010436744 -0.018404224 2 8 0.034568884 0.002565099 -0.009570249 3 8 0.003938403 0.002277188 0.002847726 4 6 -0.002303911 -0.002793977 0.005608804 5 1 -0.000087255 -0.000134345 -0.000110824 6 6 -0.003034948 0.001591823 -0.002748610 7 1 0.001863407 -0.000231390 -0.000379206 8 6 -0.000706855 -0.002112625 0.006420779 9 6 0.004092092 0.005306498 -0.009401437 10 1 -0.000081889 -0.000364246 0.000408582 11 1 0.000003449 -0.000138764 0.000287502 12 6 -0.002815499 -0.004410466 0.000507826 13 6 -0.000892806 0.000165627 0.001575974 14 1 0.000349621 -0.000148407 -0.000106523 15 1 -0.000495416 0.000137152 0.000183841 16 6 -0.025747416 0.007215496 0.027247671 17 1 -0.000951479 0.004133205 -0.000774668 18 6 -0.021999491 0.002479409 -0.002512266 19 1 -0.008579459 -0.005100530 -0.001080699 ------------------------------------------------------------------- Cartesian Forces: Max 0.034568884 RMS 0.009027499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038738501 RMS 0.005560083 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 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 --- 0.00211 0.00575 0.00963 0.01118 0.01604 Eigenvalues --- 0.01694 0.01738 0.01910 0.01961 0.02038 Eigenvalues --- 0.02250 0.02503 0.03003 0.03860 0.04423 Eigenvalues --- 0.04562 0.04927 0.06033 0.07165 0.07886 Eigenvalues --- 0.08555 0.08624 0.09284 0.10265 0.10544 Eigenvalues --- 0.10741 0.10867 0.11073 0.12886 0.15123 Eigenvalues --- 0.17287 0.25792 0.26081 0.26810 0.26862 Eigenvalues --- 0.26917 0.27630 0.27927 0.28028 0.34304 Eigenvalues --- 0.35362 0.37816 0.39313 0.44063 0.52312 Eigenvalues --- 0.58697 0.65120 0.75110 0.764021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D32 D38 D36 D33 D37 1 0.34777 -0.29164 -0.28834 0.26018 -0.25614 D34 D7 D6 D51 D41 1 0.25087 0.20152 0.19952 -0.19598 -0.18964 RFO step: Lambda0=1.684253190D-02 Lambda=-8.70232935D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14017746 RMS(Int)= 0.04327178 Iteration 2 RMS(Cart)= 0.07372050 RMS(Int)= 0.00284915 Iteration 3 RMS(Cart)= 0.00393868 RMS(Int)= 0.00194664 Iteration 4 RMS(Cart)= 0.00001120 RMS(Int)= 0.00194662 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00194662 Iteration 1 RMS(Cart)= 0.00016573 RMS(Int)= 0.00003618 Iteration 2 RMS(Cart)= 0.00001146 RMS(Int)= 0.00003734 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00003753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72925 -0.00698 0.00000 0.00316 0.00282 2.73207 R2 2.70864 -0.00150 0.00000 0.01637 0.01637 2.72501 R3 4.53534 0.03874 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.02987 0.00000 0.00000 0.00000 4.63088 R5 2.05737 -0.00001 0.00000 -0.00134 -0.00134 2.05602 R6 2.77470 0.00554 0.00000 0.04354 0.04289 2.81760 R7 2.57125 0.00479 0.00000 0.01830 0.01834 2.58958 R8 2.04953 0.00039 0.00000 -0.00270 -0.00270 2.04683 R9 2.56168 -0.00032 0.00000 0.01061 0.00984 2.57152 R10 2.52439 -0.00099 0.00000 -0.00634 -0.00634 2.51805 R11 2.82558 0.00126 0.00000 -0.02286 -0.02331 2.80226 R12 2.81463 0.00216 0.00000 0.00964 0.00907 2.82370 R13 2.04204 -0.00012 0.00000 0.00028 0.00028 2.04231 R14 2.04235 -0.00011 0.00000 -0.00041 -0.00041 2.04195 R15 2.52740 0.00005 0.00000 -0.00613 -0.00613 2.52127 R16 2.80163 -0.00158 0.00000 -0.00673 -0.00752 2.79411 R17 2.03939 0.00004 0.00000 0.00134 0.00134 2.04072 R18 2.04495 0.00012 0.00000 0.00362 0.00362 2.04857 R19 2.05963 0.00017 0.00000 -0.00274 -0.00274 2.05689 R20 2.04496 -0.00001 0.00000 -0.00782 -0.00782 2.03714 A1 2.13392 -0.00116 0.00000 -0.13670 -0.13940 1.99452 A2 1.37859 0.00405 0.00000 0.08020 0.08206 1.46065 A3 2.21502 -0.00333 0.00000 0.02980 0.03211 2.24713 A4 1.54181 0.00441 0.00000 -0.02840 -0.03046 1.51136 A5 2.04994 -0.00006 0.00000 -0.00500 -0.00442 2.04553 A6 2.12569 0.00006 0.00000 0.00425 0.00494 2.13063 A7 2.07880 0.00021 0.00000 -0.00217 -0.00336 2.07543 A8 2.06417 0.00019 0.00000 0.01123 0.01288 2.07705 A9 2.02668 0.00100 0.00000 -0.02807 -0.03080 1.99589 A10 2.16784 -0.00081 0.00000 0.01724 0.01839 2.18623 A11 2.13130 -0.00168 0.00000 -0.01565 -0.01328 2.11802 A12 2.12917 -0.00016 0.00000 0.00793 0.00769 2.13686 A13 1.97017 0.00234 0.00000 -0.02877 -0.03778 1.93238 A14 2.15072 -0.00001 0.00000 -0.00393 -0.00408 2.14664 A15 2.15096 -0.00002 0.00000 0.00056 0.00040 2.15137 A16 1.97987 0.00006 0.00000 0.00164 0.00149 1.98135 A17 2.17428 0.00038 0.00000 0.02333 0.02054 2.19482 A18 1.91468 0.00133 0.00000 -0.04249 -0.05119 1.86349 A19 2.19139 -0.00177 0.00000 0.03197 0.02893 2.22031 A20 2.16366 -0.00017 0.00000 0.00883 0.00842 2.17208 A21 2.13981 0.00006 0.00000 -0.00734 -0.00774 2.13207 A22 1.97972 0.00010 0.00000 -0.00144 -0.00184 1.97788 A23 1.75426 -0.00044 0.00000 -0.02531 -0.02415 1.73011 A24 1.31243 0.00212 0.00000 -0.02433 -0.02722 1.28521 A25 1.84599 -0.00133 0.00000 0.10886 0.10984 1.95582 A26 2.11338 -0.00206 0.00000 -0.00210 -0.00430 2.10908 A27 2.07459 0.00186 0.00000 -0.01153 -0.01281 2.06178 A28 2.07090 -0.00001 0.00000 -0.00043 0.00112 2.07202 A29 1.11890 0.00761 0.00000 -0.00826 -0.00600 1.11290 A30 1.94690 -0.00150 0.00000 0.05958 0.05659 2.00349 A31 1.67663 -0.00318 0.00000 -0.02808 -0.02565 1.65098 A32 1.98645 -0.00199 0.00000 -0.04401 -0.04572 1.94073 A33 2.23055 0.00122 0.00000 0.05551 0.05582 2.28637 A34 2.06617 0.00076 0.00000 -0.01150 -0.01008 2.05609 D1 -1.08114 -0.00758 0.00000 -0.08601 -0.08334 -1.16448 D2 1.13404 -0.00926 0.00000 -0.03007 -0.03197 1.10207 D3 -0.19443 0.00135 0.00000 0.02640 0.02672 -0.16771 D4 -2.28209 0.00327 0.00000 0.02509 0.02692 -2.25517 D5 1.97387 0.00268 0.00000 0.04700 0.04841 2.02228 D6 1.93969 0.00216 0.00000 -0.07912 -0.07915 1.86054 D7 -0.14797 0.00408 0.00000 -0.08044 -0.07895 -0.22692 D8 -2.17520 0.00349 0.00000 -0.05853 -0.05746 -2.23266 D9 -2.41713 0.00562 0.00000 0.04867 0.04921 -2.36792 D10 -0.55118 0.00594 0.00000 -0.02689 -0.02786 -0.57904 D11 1.60908 0.00449 0.00000 -0.03203 -0.03186 1.57723 D12 -0.19195 0.00031 0.00000 -0.03434 -0.03394 -0.22589 D13 -3.10769 -0.00132 0.00000 -0.03847 -0.03844 3.13706 D14 2.69906 0.00123 0.00000 -0.04622 -0.04502 2.65403 D15 -0.21669 -0.00040 0.00000 -0.05034 -0.04952 -0.26621 D16 2.03485 -0.00136 0.00000 0.01203 0.01347 2.04832 D17 -2.87030 0.00072 0.00000 -0.03122 -0.03241 -2.90271 D18 0.03296 -0.00028 0.00000 -0.09910 -0.09909 -0.06613 D19 -0.84487 -0.00231 0.00000 0.02586 0.02659 -0.81828 D20 0.53317 -0.00022 0.00000 -0.01738 -0.01930 0.51387 D21 -2.84676 -0.00122 0.00000 -0.08526 -0.08597 -2.93273 D22 1.26304 0.00347 0.00000 0.07663 0.07673 1.33977 D23 -0.54194 0.00186 0.00000 -0.00713 -0.00458 -0.54652 D24 2.60390 0.00499 0.00000 -0.00898 -0.00862 2.59528 D25 -1.63775 0.00156 0.00000 0.07362 0.07330 -1.56444 D26 2.84046 -0.00005 0.00000 -0.01014 -0.00800 2.83246 D27 -0.29689 0.00308 0.00000 -0.01199 -0.01204 -0.30893 D28 0.21529 -0.00154 0.00000 0.09938 0.10101 0.31630 D29 -2.99183 -0.00082 0.00000 0.06479 0.06643 -2.92540 D30 2.98982 0.00062 0.00000 -0.02947 -0.03111 2.95871 D31 -0.21729 0.00133 0.00000 -0.06407 -0.06570 -0.28299 D32 -0.95012 0.00190 0.00000 -0.50765 -0.50418 -1.45430 D33 2.11430 0.00106 0.00000 -0.33273 -0.33035 1.78394 D34 2.52816 0.00032 0.00000 -0.39633 -0.39419 2.13397 D35 -0.69061 -0.00052 0.00000 -0.22141 -0.22036 -0.91097 D36 -3.00437 -0.00990 0.00000 0.28753 0.29004 -2.71432 D37 -1.77930 -0.00236 0.00000 0.28625 0.28550 -1.49380 D38 1.35848 -0.00517 0.00000 0.28810 0.28913 1.64761 D39 -0.19900 -0.00866 0.00000 0.17121 0.17393 -0.02507 D40 1.02607 -0.00112 0.00000 0.16993 0.16938 1.19545 D41 -2.11933 -0.00393 0.00000 0.17178 0.17302 -1.94632 D42 3.05447 -0.00010 0.00000 0.08071 0.08391 3.13839 D43 -0.08838 0.00005 0.00000 0.13720 0.14040 0.05202 D44 0.00222 0.00072 0.00000 -0.11852 -0.12171 -0.11949 D45 -3.14064 0.00087 0.00000 -0.06202 -0.06522 3.07732 D46 1.58310 0.00107 0.00000 0.10496 0.10430 1.68740 D47 -0.04874 -0.00012 0.00000 0.14890 0.14809 0.09935 D48 -2.95249 0.00062 0.00000 0.21812 0.21701 -2.73548 D49 -1.63660 0.00034 0.00000 0.28147 0.28091 -1.35569 D50 3.01474 -0.00086 0.00000 0.32542 0.32470 -2.94375 D51 0.11099 -0.00011 0.00000 0.39463 0.39361 0.50461 Item Value Threshold Converged? Maximum Force 0.008832 0.000450 NO RMS Force 0.002560 0.000300 NO Maximum Displacement 0.655005 0.001800 NO RMS Displacement 0.208050 0.001200 NO Predicted change in Energy= 1.216181D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.613863 0.055431 0.020901 2 8 0 1.391212 -1.372534 -0.018226 3 8 0 1.688912 0.679574 -1.276873 4 6 0 -0.622024 -1.267756 1.410629 5 1 0 -0.590808 -1.988551 2.225015 6 6 0 -0.780922 -1.806426 0.029437 7 1 0 -0.646774 -2.867947 -0.138977 8 6 0 -1.428710 0.411201 -0.436734 9 6 0 -2.745017 0.618228 -0.432189 10 1 0 -3.207924 1.451658 0.076850 11 1 0 -3.440378 0.024372 -1.007865 12 6 0 -0.542368 1.058660 0.560345 13 6 0 -0.046471 2.294437 0.476482 14 1 0 0.595866 2.746530 1.217568 15 1 0 -0.299997 2.963887 -0.337610 16 6 0 -0.216867 0.031266 1.572624 17 1 0 0.085793 0.354237 2.567024 18 6 0 -0.818413 -0.855277 -0.943013 19 1 0 -0.490335 -0.880093 -1.969584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445748 0.000000 3 O 1.442014 2.425688 0.000000 4 C 2.946415 2.470976 4.044155 0.000000 5 H 3.727808 3.056143 4.957745 1.088000 0.000000 6 C 3.033410 2.215558 3.739882 1.491008 2.211306 7 H 3.698944 2.530658 4.397174 2.227668 2.522881 8 C 3.097298 3.362859 3.239973 2.623431 3.680461 9 C 4.418356 4.609000 4.514086 3.385264 4.300772 10 H 5.020181 5.397884 5.138841 3.982595 4.826898 11 H 5.157972 5.125913 5.177960 3.932153 4.756408 12 C 2.438607 3.159775 2.915079 2.478213 3.472602 13 C 2.824431 3.969678 2.948490 3.727346 4.658074 14 H 3.116142 4.373380 3.418961 4.199407 4.984389 15 H 3.500073 4.665484 3.171129 4.589863 5.583749 16 C 2.400000 2.662212 3.488829 1.370348 2.155251 17 H 2.984464 3.371850 4.177484 2.114028 2.462400 18 C 2.770286 2.450556 2.958700 2.397569 3.372316 19 H 3.043827 2.755089 2.767946 3.404917 4.339750 6 7 8 9 10 6 C 0.000000 7 H 1.083138 0.000000 8 C 2.356865 3.384213 0.000000 9 C 3.154317 4.079463 1.332495 0.000000 10 H 4.062967 5.026436 2.124129 1.080745 0.000000 11 H 3.391242 4.113964 2.126649 1.080553 1.807702 12 C 2.923609 3.989762 1.482893 2.455762 2.737408 13 C 4.190029 5.233485 2.508211 3.304165 3.296175 14 H 4.902714 5.908191 3.505621 4.291021 4.176930 15 H 4.808523 5.845511 2.792852 3.389569 3.303733 16 C 2.465095 3.394089 2.377064 3.279534 3.633356 17 H 3.443690 4.271015 3.364450 4.132608 4.272455 18 C 1.360789 2.174114 1.494239 2.478702 3.474455 19 H 2.222300 2.706873 2.213056 3.113219 4.124347 11 12 13 14 15 11 H 0.000000 12 C 3.453620 0.000000 13 C 4.344546 1.334200 0.000000 14 H 5.352939 2.139257 1.079904 0.000000 15 H 4.353387 2.120131 1.084059 1.807869 0.000000 16 C 4.129164 1.478580 2.520418 2.856442 3.500881 17 H 5.032148 2.217556 2.855212 2.793612 3.923774 18 C 2.766350 2.449376 3.539994 4.431852 3.901447 19 H 3.231982 3.187791 4.032107 4.948753 4.180400 16 17 18 19 16 C 0.000000 17 H 1.088459 0.000000 18 C 2.734273 3.821108 0.000000 19 H 3.667778 4.736697 1.078006 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 1.606444 0.227493 0.067065 2 8 0 1.544130 -1.207441 -0.098071 3 8 0 1.689418 0.963637 -1.170114 4 6 0 -0.549508 -1.434433 1.194554 5 1 0 -0.487851 -2.214366 1.950627 6 6 0 -0.566454 -1.867901 -0.231953 7 1 0 -0.307197 -2.891570 -0.472942 8 6 0 -1.424332 0.301554 -0.567099 9 6 0 -2.753337 0.369084 -0.635876 10 1 0 -3.333998 1.103624 -0.096160 11 1 0 -3.344219 -0.243172 -1.301905 12 6 0 -0.674764 0.951176 0.535222 13 6 0 -0.313013 2.234560 0.581632 14 1 0 0.230982 2.686810 1.397556 15 1 0 -0.589650 2.940410 -0.193243 16 6 0 -0.299266 -0.118645 1.484265 17 1 0 -0.093171 0.148802 2.519031 18 6 0 -0.650193 -0.846979 -1.127751 19 1 0 -0.261182 -0.750487 -2.128479 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5024636 1.1450496 0.9275973 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 353.5549441877 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992677 0.009125 0.017447 0.119180 Ang= 13.88 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) = 0.658971565204E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 1.0019 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 0.030111637 -0.012482246 -0.024660231 2 8 0.028062961 -0.004812568 0.005335914 3 8 0.004361257 0.010589184 0.003117137 4 6 0.004447716 -0.000828555 -0.005698821 5 1 -0.000723263 0.000653943 -0.000572570 6 6 -0.000028604 0.011690302 0.002046487 7 1 0.002320311 0.000899178 0.000537229 8 6 -0.003693973 -0.005432512 0.006368676 9 6 -0.002339259 0.009300203 -0.014076559 10 1 -0.000412431 -0.000548038 0.000601877 11 1 -0.000287858 -0.000127443 0.000076554 12 6 0.006768578 -0.000721638 -0.002945294 13 6 -0.006712629 0.007174082 0.006127631 14 1 0.000302286 -0.000250345 -0.000145556 15 1 0.000354247 0.000252659 -0.000081362 16 6 -0.031524990 -0.008262859 0.028507372 17 1 0.002647286 0.004142156 -0.001409293 18 6 -0.026754403 -0.002776543 0.000010642 19 1 -0.006898869 -0.008458959 -0.003139832 ------------------------------------------------------------------- Cartesian Forces: Max 0.031524990 RMS 0.010404025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038348465 RMS 0.005931724 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 --- 0.00310 0.00607 0.01004 0.01112 0.01607 Eigenvalues --- 0.01692 0.01737 0.01909 0.01957 0.02042 Eigenvalues --- 0.02247 0.02510 0.03007 0.03855 0.04418 Eigenvalues --- 0.04561 0.04947 0.06033 0.07096 0.07971 Eigenvalues --- 0.08533 0.08623 0.08852 0.10019 0.10303 Eigenvalues --- 0.10630 0.10723 0.10871 0.12490 0.14716 Eigenvalues --- 0.17016 0.25733 0.26059 0.26751 0.26857 Eigenvalues --- 0.26914 0.27619 0.27927 0.28027 0.34358 Eigenvalues --- 0.34859 0.37204 0.38533 0.44187 0.52331 Eigenvalues --- 0.58315 0.65196 0.75032 0.764431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D32 D8 D6 D7 D51 1 0.28133 -0.25781 -0.25528 -0.24504 -0.23275 D36 D34 D38 D33 D50 1 -0.23062 0.22683 -0.22431 0.22361 -0.20026 RFO step: Lambda0=6.234081155D-03 Lambda=-2.12475472D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.614 Iteration 1 RMS(Cart)= 0.11531009 RMS(Int)= 0.03492072 Iteration 2 RMS(Cart)= 0.03751972 RMS(Int)= 0.00442197 Iteration 3 RMS(Cart)= 0.00261745 RMS(Int)= 0.00340538 Iteration 4 RMS(Cart)= 0.00001046 RMS(Int)= 0.00340537 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00340537 Iteration 1 RMS(Cart)= 0.00031420 RMS(Int)= 0.00006959 Iteration 2 RMS(Cart)= 0.00001975 RMS(Int)= 0.00007218 Iteration 3 RMS(Cart)= 0.00000311 RMS(Int)= 0.00007292 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00007306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73207 0.00108 0.00000 -0.00125 0.00008 2.73215 R2 2.72501 0.00200 0.00000 -0.01218 -0.01218 2.71283 R3 4.53534 0.03835 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.03005 0.00000 0.00000 0.00000 4.63088 R5 2.05602 -0.00088 0.00000 0.00012 0.00012 2.05614 R6 2.81760 -0.00652 0.00000 -0.02158 -0.01806 2.79954 R7 2.58958 -0.00414 0.00000 -0.01710 -0.01736 2.57222 R8 2.04683 -0.00068 0.00000 0.00413 0.00413 2.05096 R9 2.57152 -0.00828 0.00000 -0.01026 -0.00647 2.56505 R10 2.51805 0.00430 0.00000 0.00106 0.00106 2.51911 R11 2.80226 0.01099 0.00000 0.01846 0.01761 2.81987 R12 2.82370 0.00589 0.00000 0.00537 0.00432 2.82802 R13 2.04231 0.00004 0.00000 -0.00013 -0.00013 2.04218 R14 2.04195 0.00021 0.00000 -0.00055 -0.00055 2.04140 R15 2.52127 0.00403 0.00000 -0.00139 -0.00139 2.51989 R16 2.79411 0.00711 0.00000 0.02081 0.02162 2.81573 R17 2.04072 -0.00002 0.00000 -0.00121 -0.00121 2.03951 R18 2.04857 0.00013 0.00000 0.00003 0.00003 2.04861 R19 2.05689 0.00068 0.00000 0.00165 0.00165 2.05854 R20 2.03714 0.00109 0.00000 0.00058 0.00058 2.03771 A1 1.99452 0.00749 0.00000 0.11344 0.13096 2.12549 A2 1.46065 -0.00427 0.00000 0.07099 0.06052 1.52117 A3 2.24713 -0.00272 0.00000 -0.13606 -0.14342 2.10371 A4 1.51136 0.00688 0.00000 0.13446 0.13313 1.64449 A5 2.04553 -0.00135 0.00000 0.00482 0.00667 2.05220 A6 2.13063 -0.00202 0.00000 0.00450 0.00599 2.13662 A7 2.07543 0.00383 0.00000 0.00182 -0.00275 2.07269 A8 2.07705 -0.00265 0.00000 -0.01479 -0.01595 2.06110 A9 1.99589 0.00457 0.00000 0.01571 0.01672 2.01261 A10 2.18623 -0.00172 0.00000 -0.00723 -0.00757 2.17867 A11 2.11802 0.00154 0.00000 0.01208 0.01487 2.13289 A12 2.13686 -0.00100 0.00000 0.01530 0.01824 2.15510 A13 1.93238 -0.00008 0.00000 -0.03240 -0.03788 1.89451 A14 2.14664 0.00040 0.00000 -0.00264 -0.00264 2.14399 A15 2.15137 0.00002 0.00000 0.00210 0.00210 2.15347 A16 1.98135 -0.00034 0.00000 0.00053 0.00053 1.98188 A17 2.19482 0.00277 0.00000 0.00934 0.00820 2.20302 A18 1.86349 -0.00188 0.00000 -0.01955 -0.01829 1.84520 A19 2.22031 -0.00071 0.00000 0.00759 0.00701 2.22732 A20 2.17208 -0.00039 0.00000 0.00102 0.00102 2.17310 A21 2.13207 0.00057 0.00000 -0.00121 -0.00122 2.13085 A22 1.97788 -0.00015 0.00000 0.00047 0.00047 1.97834 A23 1.73011 -0.00175 0.00000 -0.04926 -0.05597 1.67415 A24 1.28521 0.00545 0.00000 0.08177 0.08470 1.36991 A25 1.95582 -0.00364 0.00000 -0.00344 -0.00006 1.95576 A26 2.10908 -0.00186 0.00000 -0.00307 -0.00478 2.10430 A27 2.06178 0.00205 0.00000 0.02059 0.02376 2.08554 A28 2.07202 -0.00034 0.00000 -0.02649 -0.02817 2.04386 A29 1.11290 0.00151 0.00000 -0.06052 -0.05963 1.05327 A30 2.00349 0.00084 0.00000 0.05469 0.04929 2.05278 A31 1.65098 -0.00239 0.00000 -0.04202 -0.04054 1.61044 A32 1.94073 -0.00086 0.00000 -0.00682 -0.00731 1.93342 A33 2.28637 -0.00278 0.00000 -0.03547 -0.03562 2.25075 A34 2.05609 0.00364 0.00000 0.04230 0.04184 2.09793 D1 -1.16448 -0.00451 0.00000 -0.01323 -0.02443 -1.18891 D2 1.10207 -0.00794 0.00000 -0.10426 -0.11658 0.98549 D3 -0.16771 0.00029 0.00000 0.22747 0.22638 0.05867 D4 -2.25517 0.00170 0.00000 0.21706 0.21869 -2.03648 D5 2.02228 -0.00012 0.00000 0.22001 0.22110 2.24337 D6 1.86054 0.00578 0.00000 0.39881 0.39125 2.25180 D7 -0.22692 0.00719 0.00000 0.38840 0.38356 0.15664 D8 -2.23266 0.00537 0.00000 0.39136 0.38597 -1.84669 D9 -2.36792 0.00190 0.00000 0.14129 0.14697 -2.22096 D10 -0.57904 0.00111 0.00000 0.08927 0.09246 -0.48658 D11 1.57723 0.00426 0.00000 0.13537 0.13672 1.71394 D12 -0.22589 -0.00135 0.00000 -0.11360 -0.11441 -0.34030 D13 3.13706 -0.00209 0.00000 -0.08418 -0.08460 3.05245 D14 2.65403 0.00018 0.00000 -0.06775 -0.06946 2.58457 D15 -0.26621 -0.00056 0.00000 -0.03834 -0.03966 -0.30586 D16 2.04832 -0.00390 0.00000 -0.06782 -0.06788 1.98044 D17 -2.90271 0.00141 0.00000 -0.00097 -0.00182 -2.90453 D18 -0.06613 0.00084 0.00000 -0.03851 -0.03909 -0.10522 D19 -0.81828 -0.00567 0.00000 -0.11602 -0.11513 -0.93341 D20 0.51387 -0.00037 0.00000 -0.04917 -0.04907 0.46481 D21 -2.93273 -0.00093 0.00000 -0.08670 -0.08634 -3.01907 D22 1.33977 0.00207 0.00000 0.08957 0.08580 1.42557 D23 -0.54652 0.00040 0.00000 0.03940 0.03891 -0.50761 D24 2.59528 0.00223 0.00000 -0.01212 -0.01226 2.58303 D25 -1.56444 0.00133 0.00000 0.12194 0.11879 -1.44565 D26 2.83246 -0.00033 0.00000 0.07177 0.07190 2.90436 D27 -0.30893 0.00149 0.00000 0.02025 0.02074 -0.28819 D28 0.31630 -0.00129 0.00000 0.01636 0.01683 0.33313 D29 -2.92540 -0.00040 0.00000 0.01623 0.01670 -2.90870 D30 2.95871 -0.00017 0.00000 -0.00463 -0.00511 2.95360 D31 -0.28299 0.00071 0.00000 -0.00476 -0.00524 -0.28823 D32 -1.45430 0.00655 0.00000 -0.12915 -0.12967 -1.58397 D33 1.78394 0.00478 0.00000 -0.10165 -0.10151 1.68244 D34 2.13397 0.00586 0.00000 -0.12124 -0.12296 2.01101 D35 -0.91097 0.00409 0.00000 -0.09373 -0.09480 -1.00577 D36 -2.71432 -0.00741 0.00000 0.08505 0.08599 -2.62833 D37 -1.49380 -0.00580 0.00000 0.02774 0.02618 -1.46762 D38 1.64761 -0.00735 0.00000 0.07169 0.07220 1.71981 D39 -0.02507 -0.00594 0.00000 0.07587 0.07790 0.05283 D40 1.19545 -0.00433 0.00000 0.01856 0.01808 1.21354 D41 -1.94632 -0.00589 0.00000 0.06251 0.06410 -1.88221 D42 3.13839 -0.00073 0.00000 0.02035 0.02089 -3.12391 D43 0.05202 -0.00127 0.00000 0.01359 0.01413 0.06614 D44 -0.11949 0.00141 0.00000 -0.01415 -0.01469 -0.13418 D45 3.07732 0.00086 0.00000 -0.02091 -0.02145 3.05587 D46 1.68740 0.00132 0.00000 0.10105 0.09619 1.78359 D47 0.09935 -0.00034 0.00000 0.11080 0.11144 0.21079 D48 -2.73548 -0.00018 0.00000 0.14048 0.13906 -2.59642 D49 -1.35569 -0.00074 0.00000 0.12899 0.12481 -1.23088 D50 -2.94375 -0.00240 0.00000 0.13874 0.14007 -2.80368 D51 0.50461 -0.00224 0.00000 0.16842 0.16769 0.67229 Item Value Threshold Converged? Maximum Force 0.009976 0.000450 NO RMS Force 0.003347 0.000300 NO Maximum Displacement 0.784093 0.001800 NO RMS Displacement 0.143242 0.001200 NO Predicted change in Energy=-6.990549D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.712171 -0.064485 0.172884 2 8 0 1.338960 -1.428262 -0.129014 3 8 0 1.933946 0.905460 -0.861949 4 6 0 -0.621601 -1.254659 1.366114 5 1 0 -0.613351 -1.979862 2.177223 6 6 0 -0.764725 -1.771631 -0.014809 7 1 0 -0.534134 -2.816621 -0.195773 8 6 0 -1.516454 0.414889 -0.435757 9 6 0 -2.835507 0.579459 -0.335455 10 1 0 -3.284280 1.397774 0.209358 11 1 0 -3.552750 -0.034289 -0.860666 12 6 0 -0.559757 1.067238 0.505449 13 6 0 0.013467 2.260479 0.345065 14 1 0 0.715020 2.699842 1.037592 15 1 0 -0.225149 2.906111 -0.492458 16 6 0 -0.254326 0.043827 1.544438 17 1 0 -0.033754 0.405807 2.547916 18 6 0 -0.878197 -0.824333 -0.980312 19 1 0 -0.540941 -0.855848 -2.004041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445793 0.000000 3 O 1.435569 2.517431 0.000000 4 C 2.878681 2.471709 4.020099 0.000000 5 H 3.618576 3.071564 4.904117 1.088064 0.000000 6 C 3.014066 2.134581 3.894520 1.481450 2.207098 7 H 3.571561 2.332484 4.515429 2.210626 2.517449 8 C 3.320281 3.412431 3.511063 2.614362 3.657607 9 C 4.621087 4.636780 4.809485 3.340764 4.219200 10 H 5.206155 5.429118 5.349761 3.932345 4.734425 11 H 5.365495 5.138804 5.566593 3.878077 4.653396 12 C 2.559894 3.199249 2.848597 2.477050 3.475992 13 C 2.884562 3.948226 2.642195 3.715111 4.661566 14 H 3.063256 4.334918 2.883373 4.187190 4.996294 15 H 3.608370 4.622263 2.966617 4.574218 5.581275 16 C 2.400000 2.739716 3.364765 1.361159 2.150495 17 H 2.984997 3.523366 3.968460 2.121171 2.482893 18 C 2.935513 2.450556 3.303686 2.399321 3.372746 19 H 3.231374 2.716140 3.245250 3.394629 4.330314 6 7 8 9 10 6 C 0.000000 7 H 1.085322 0.000000 8 C 2.350140 3.386030 0.000000 9 C 3.149376 4.104776 1.333058 0.000000 10 H 4.055063 5.048620 2.123074 1.080676 0.000000 11 H 3.392184 4.158785 2.128100 1.080264 1.807715 12 C 2.893417 3.946737 1.492213 2.474689 2.760425 13 C 4.122257 5.135107 2.521220 3.377217 3.411424 14 H 4.826103 5.789036 3.517278 4.357468 4.286694 15 H 4.732923 5.738742 2.806577 3.500275 3.482227 16 C 2.446967 3.359879 2.377357 3.237807 3.577182 17 H 3.441383 4.261719 3.331784 4.024153 4.125381 18 C 1.357367 2.168662 1.496524 2.493498 3.484582 19 H 2.201313 2.667304 2.241855 3.179515 4.183761 11 12 13 14 15 11 H 0.000000 12 C 3.469530 0.000000 13 C 4.408816 1.333467 0.000000 14 H 5.412275 2.138604 1.079263 0.000000 15 H 4.455834 2.118781 1.084077 1.807628 0.000000 16 C 4.082919 1.490019 2.534513 2.872446 3.513185 17 H 4.918887 2.210394 2.880034 2.846813 3.941070 18 C 2.791365 2.426300 3.473867 4.362349 3.818466 19 H 3.324644 3.161671 3.941721 4.844781 4.066564 16 17 18 19 16 C 0.000000 17 H 1.089335 0.000000 18 C 2.741766 3.830760 0.000000 19 H 3.671957 4.750719 1.078311 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 1.701035 0.014545 0.083682 2 8 0 1.393958 -1.347635 -0.291132 3 8 0 1.886680 1.045332 -0.898088 4 6 0 -0.585453 -1.340711 1.189148 5 1 0 -0.550707 -2.105353 1.962453 6 6 0 -0.692501 -1.792311 -0.217725 7 1 0 -0.412246 -2.815017 -0.448926 8 6 0 -1.540901 0.376197 -0.535448 9 6 0 -2.866977 0.474880 -0.441490 10 1 0 -3.357846 1.242833 0.139160 11 1 0 -3.550465 -0.143352 -1.005053 12 6 0 -0.623624 1.022600 0.448150 13 6 0 -0.104848 2.247468 0.354859 14 1 0 0.569581 2.682442 1.076490 15 1 0 -0.365794 2.923536 -0.451406 16 6 0 -0.280210 -0.037613 1.437176 17 1 0 -0.085350 0.282229 2.460103 18 6 0 -0.841285 -0.803010 -1.135108 19 1 0 -0.494050 -0.766604 -2.155332 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5709439 1.1086773 0.8725092 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 352.5471586385 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999336 0.001892 -0.010718 0.034776 Ang= 4.18 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) = 0.606331440155E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 1.0018 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 0.022246031 -0.008436789 -0.014862850 2 8 0.031523988 0.002256081 -0.002926322 3 8 0.006172693 -0.001234081 0.003414463 4 6 -0.001675535 -0.005730779 0.001592243 5 1 -0.000109206 0.000361077 -0.000412902 6 6 0.000688239 0.003425691 0.000143896 7 1 -0.000334937 -0.000407246 -0.000140861 8 6 0.002677042 -0.003232433 0.007879267 9 6 -0.000726262 0.009101551 -0.013888427 10 1 -0.000271049 -0.000739645 0.000687689 11 1 0.000044364 0.000049812 -0.000050206 12 6 0.002435784 -0.004771117 -0.004755994 13 6 -0.010675848 0.005015434 0.007238503 14 1 0.000874034 -0.000214495 -0.000247756 15 1 0.000619982 0.000161190 0.000009789 16 6 -0.025267604 0.007082890 0.021250683 17 1 0.004118070 0.002347843 -0.001486501 18 6 -0.023593666 0.000761886 -0.000995370 19 1 -0.008746119 -0.005796869 -0.002449343 ------------------------------------------------------------------- Cartesian Forces: Max 0.031523988 RMS 0.008722917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034487884 RMS 0.005277383 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 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 --- 0.00320 0.00544 0.01016 0.01104 0.01610 Eigenvalues --- 0.01704 0.01736 0.01912 0.01955 0.02058 Eigenvalues --- 0.02250 0.02506 0.03087 0.03885 0.04429 Eigenvalues --- 0.04562 0.05073 0.06059 0.07064 0.08026 Eigenvalues --- 0.08515 0.08624 0.08771 0.09776 0.10302 Eigenvalues --- 0.10642 0.10719 0.10873 0.12441 0.14604 Eigenvalues --- 0.16934 0.25701 0.26053 0.26715 0.26856 Eigenvalues --- 0.26913 0.27622 0.27927 0.28027 0.34322 Eigenvalues --- 0.34621 0.36925 0.38647 0.45033 0.52395 Eigenvalues --- 0.58258 0.65403 0.75007 0.764661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D7 D8 D3 D4 1 0.36448 0.35918 0.35245 0.25997 0.25466 D5 D9 D11 D1 D10 1 0.24794 0.21751 0.20282 -0.19313 0.19020 RFO step: Lambda0=9.753638358D-03 Lambda=-2.01538407D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.925 Iteration 1 RMS(Cart)= 0.17348059 RMS(Int)= 0.04053030 Iteration 2 RMS(Cart)= 0.06290052 RMS(Int)= 0.00451323 Iteration 3 RMS(Cart)= 0.00216013 RMS(Int)= 0.00409633 Iteration 4 RMS(Cart)= 0.00000449 RMS(Int)= 0.00409632 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00409632 Iteration 1 RMS(Cart)= 0.00017648 RMS(Int)= 0.00004828 Iteration 2 RMS(Cart)= 0.00001607 RMS(Int)= 0.00005061 Iteration 3 RMS(Cart)= 0.00000252 RMS(Int)= 0.00005132 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00005146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73215 -0.00449 0.00000 -0.01051 -0.00950 2.72265 R2 2.71283 -0.00234 0.00000 0.00499 0.00499 2.71782 R3 4.53534 0.03449 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.02901 0.00000 0.00000 0.00000 4.63088 R5 2.05614 -0.00055 0.00000 0.00096 0.00096 2.05710 R6 2.79954 0.00074 0.00000 -0.01272 -0.00981 2.78973 R7 2.57222 0.00522 0.00000 0.00747 0.00736 2.57958 R8 2.05096 0.00034 0.00000 -0.00119 -0.00119 2.04977 R9 2.56505 -0.00107 0.00000 -0.01057 -0.00757 2.55748 R10 2.51911 0.00098 0.00000 0.00188 0.00188 2.52099 R11 2.81987 0.00342 0.00000 0.01409 0.01299 2.83287 R12 2.82802 0.00404 0.00000 0.00361 0.00275 2.83077 R13 2.04218 -0.00010 0.00000 -0.00026 -0.00026 2.04192 R14 2.04140 -0.00003 0.00000 0.00076 0.00076 2.04217 R15 2.51989 -0.00035 0.00000 0.00587 0.00587 2.52576 R16 2.81573 0.00300 0.00000 -0.01399 -0.01465 2.80108 R17 2.03951 0.00032 0.00000 0.00008 0.00008 2.03959 R18 2.04861 -0.00005 0.00000 -0.00156 -0.00156 2.04705 R19 2.05854 0.00024 0.00000 0.00065 0.00065 2.05919 R20 2.03771 -0.00024 0.00000 0.00624 0.00624 2.04395 A1 2.12549 -0.00046 0.00000 -0.05438 -0.04387 2.08162 A2 1.52117 -0.00056 0.00000 -0.09742 -0.10932 1.41185 A3 2.10371 0.00248 0.00000 0.08801 0.07829 2.18200 A4 1.64449 0.00533 0.00000 -0.10074 -0.10531 1.53917 A5 2.05220 -0.00050 0.00000 -0.00652 -0.00377 2.04843 A6 2.13662 -0.00056 0.00000 -0.01377 -0.01104 2.12558 A7 2.07269 0.00132 0.00000 0.01357 0.00712 2.07981 A8 2.06110 -0.00037 0.00000 0.00197 0.00201 2.06311 A9 2.01261 0.00160 0.00000 0.00167 0.00039 2.01300 A10 2.17867 -0.00095 0.00000 -0.00164 -0.00079 2.17787 A11 2.13289 0.00062 0.00000 -0.00350 0.00062 2.13352 A12 2.15510 -0.00180 0.00000 -0.01892 -0.01636 2.13874 A13 1.89451 0.00192 0.00000 0.06788 0.05604 1.95055 A14 2.14399 0.00050 0.00000 0.00486 0.00475 2.14875 A15 2.15347 -0.00025 0.00000 -0.00179 -0.00189 2.15158 A16 1.98188 -0.00019 0.00000 -0.00087 -0.00098 1.98090 A17 2.20302 0.00005 0.00000 -0.01605 -0.01581 2.18721 A18 1.84520 0.00149 0.00000 0.04834 0.04154 1.88674 A19 2.22732 -0.00137 0.00000 -0.01845 -0.01818 2.20914 A20 2.17310 -0.00029 0.00000 -0.00573 -0.00573 2.16737 A21 2.13085 0.00069 0.00000 0.00327 0.00326 2.13412 A22 1.97834 -0.00036 0.00000 0.00261 0.00260 1.98095 A23 1.67415 -0.00224 0.00000 0.09140 0.08391 1.75805 A24 1.36991 0.00611 0.00000 -0.07536 -0.07463 1.29528 A25 1.95576 -0.00272 0.00000 -0.04954 -0.04337 1.91239 A26 2.10430 -0.00230 0.00000 0.00251 -0.00025 2.10405 A27 2.08554 0.00150 0.00000 -0.02817 -0.02459 2.06095 A28 2.04386 0.00033 0.00000 0.03640 0.03555 2.07941 A29 1.05327 0.00329 0.00000 0.05906 0.06150 1.11478 A30 2.05278 -0.00007 0.00000 -0.07567 -0.08522 1.96756 A31 1.61044 -0.00119 0.00000 0.05090 0.05703 1.66747 A32 1.93342 -0.00016 0.00000 0.03181 0.03112 1.96454 A33 2.25075 -0.00033 0.00000 -0.00377 -0.00491 2.24584 A34 2.09793 0.00060 0.00000 -0.02540 -0.02514 2.07278 D1 -1.18891 -0.00987 0.00000 0.13370 0.12351 -1.06541 D2 0.98549 -0.00739 0.00000 0.15223 0.13420 1.11969 D3 0.05867 0.00226 0.00000 -0.25333 -0.25264 -0.19397 D4 -2.03648 0.00420 0.00000 -0.23972 -0.23361 -2.27009 D5 2.24337 0.00159 0.00000 -0.25431 -0.25286 1.99051 D6 2.25180 0.00221 0.00000 -0.35484 -0.36027 1.89152 D7 0.15664 0.00416 0.00000 -0.34123 -0.34125 -0.18461 D8 -1.84669 0.00155 0.00000 -0.35583 -0.36050 -2.20719 D9 -2.22096 0.00241 0.00000 -0.17987 -0.17239 -2.39335 D10 -0.48658 0.00368 0.00000 -0.07784 -0.07523 -0.56181 D11 1.71394 0.00358 0.00000 -0.10666 -0.10480 1.60914 D12 -0.34030 0.00019 0.00000 0.06334 0.06279 -0.27751 D13 3.05245 -0.00081 0.00000 0.05561 0.05640 3.10885 D14 2.58457 0.00139 0.00000 0.02843 0.02630 2.61087 D15 -0.30586 0.00038 0.00000 0.02070 0.01991 -0.28596 D16 1.98044 -0.00346 0.00000 0.09551 0.09781 2.07824 D17 -2.90453 0.00233 0.00000 0.06114 0.05914 -2.84539 D18 -0.10522 0.00082 0.00000 0.10406 0.10338 -0.00184 D19 -0.93341 -0.00474 0.00000 0.13101 0.13488 -0.79853 D20 0.46481 0.00106 0.00000 0.09664 0.09622 0.56102 D21 -3.01907 -0.00046 0.00000 0.13956 0.14045 -2.87861 D22 1.42557 0.00092 0.00000 -0.10411 -0.10916 1.31640 D23 -0.50761 0.00030 0.00000 -0.01228 -0.01219 -0.51980 D24 2.58303 0.00305 0.00000 0.04865 0.04639 2.62942 D25 -1.44565 -0.00030 0.00000 -0.11307 -0.11651 -1.56216 D26 2.90436 -0.00092 0.00000 -0.02124 -0.01954 2.88482 D27 -0.28819 0.00183 0.00000 0.03969 0.03904 -0.24915 D28 0.33313 -0.00202 0.00000 -0.08100 -0.07876 0.25438 D29 -2.90870 -0.00122 0.00000 -0.05245 -0.05021 -2.95890 D30 2.95360 0.00032 0.00000 0.04793 0.04568 2.99928 D31 -0.28823 0.00112 0.00000 0.07647 0.07423 -0.21400 D32 -1.58397 0.00615 0.00000 0.40713 0.40931 -1.17466 D33 1.68244 0.00484 0.00000 0.29545 0.29838 1.98082 D34 2.01101 0.00505 0.00000 0.31490 0.31424 2.32525 D35 -1.00577 0.00374 0.00000 0.20322 0.20331 -0.80246 D36 -2.62833 -0.00830 0.00000 -0.27275 -0.26895 -2.89728 D37 -1.46762 -0.00461 0.00000 -0.20640 -0.20895 -1.67657 D38 1.71981 -0.00705 0.00000 -0.26175 -0.26158 1.45823 D39 0.05283 -0.00640 0.00000 -0.17375 -0.16808 -0.11525 D40 1.21354 -0.00271 0.00000 -0.10739 -0.10807 1.10547 D41 -1.88221 -0.00516 0.00000 -0.16274 -0.16070 -2.04292 D42 -3.12391 -0.00017 0.00000 -0.07613 -0.07361 3.08567 D43 0.06614 -0.00125 0.00000 -0.08013 -0.07761 -0.01147 D44 -0.13418 0.00165 0.00000 0.06435 0.06183 -0.07235 D45 3.05587 0.00057 0.00000 0.06035 0.05782 3.11370 D46 1.78359 -0.00162 0.00000 -0.13421 -0.14024 1.64335 D47 0.21079 -0.00306 0.00000 -0.19697 -0.19604 0.01475 D48 -2.59642 -0.00181 0.00000 -0.22681 -0.22927 -2.82569 D49 -1.23088 -0.00310 0.00000 -0.24829 -0.25326 -1.48414 D50 -2.80368 -0.00453 0.00000 -0.31105 -0.30906 -3.11274 D51 0.67229 -0.00329 0.00000 -0.34090 -0.34229 0.33001 Item Value Threshold Converged? Maximum Force 0.007940 0.000450 NO RMS Force 0.002769 0.000300 NO Maximum Displacement 0.876640 0.001800 NO RMS Displacement 0.226760 0.001200 NO Predicted change in Energy=-5.241980D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.631387 0.033700 -0.068241 2 8 0 1.379641 -1.384511 -0.035006 3 8 0 1.572583 0.728982 -1.325847 4 6 0 -0.563344 -1.288229 1.441339 5 1 0 -0.525312 -1.992257 2.270729 6 6 0 -0.786194 -1.841740 0.091040 7 1 0 -0.640585 -2.906357 -0.057109 8 6 0 -1.411647 0.386155 -0.434651 9 6 0 -2.699530 0.712390 -0.555567 10 1 0 -3.128600 1.597912 -0.109126 11 1 0 -3.398603 0.153001 -1.160731 12 6 0 -0.515440 1.029867 0.580097 13 6 0 -0.131922 2.310201 0.570685 14 1 0 0.474151 2.767293 1.337912 15 1 0 -0.442369 3.001363 -0.203494 16 6 0 -0.123190 -0.002395 1.568877 17 1 0 0.272216 0.311036 2.534701 18 6 0 -0.865745 -0.927581 -0.903730 19 1 0 -0.598861 -1.037931 -1.946075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.440765 0.000000 3 O 1.438210 2.484019 0.000000 4 C 2.973747 2.442141 4.035919 0.000000 5 H 3.771821 3.051985 4.974099 1.088573 0.000000 6 C 3.063878 2.217157 3.765635 1.476261 2.200400 7 H 3.715631 2.529390 4.441114 2.206729 2.503537 8 C 3.085213 3.329603 3.133271 2.653774 3.709651 9 C 4.410776 4.616016 4.341031 3.543077 4.475520 10 H 5.010580 5.405976 4.933211 4.161044 5.032905 11 H 5.148647 5.144202 5.007165 4.109332 4.963149 12 C 2.453887 3.130320 2.843061 2.473378 3.462884 13 C 2.949567 4.037645 3.000404 3.727313 4.642850 14 H 3.284660 4.465679 3.529430 4.187403 4.952009 15 H 3.622952 4.752262 3.237811 4.595727 5.573590 16 C 2.400000 2.596379 3.433655 1.365053 2.147987 17 H 2.949503 3.271798 4.095053 2.109797 2.451712 18 C 2.803172 2.450556 2.977890 2.391832 3.365504 19 H 3.106230 2.772503 2.867375 3.396835 4.324071 6 7 8 9 10 6 C 0.000000 7 H 1.084693 0.000000 8 C 2.372985 3.402603 0.000000 9 C 3.256153 4.193213 1.334051 0.000000 10 H 4.166310 5.146004 2.126558 1.080537 0.000000 11 H 3.517187 4.264307 2.128273 1.080667 1.807357 12 C 2.925511 3.989430 1.499088 2.482090 2.761577 13 C 4.230455 5.278763 2.519990 3.227081 3.154295 14 H 4.938253 5.948026 3.516821 4.228491 4.054773 15 H 4.864218 5.912856 2.798615 3.233903 3.032230 16 C 2.450871 3.368163 2.413548 3.414924 3.795941 17 H 3.424347 4.231111 3.414394 4.306055 4.495711 18 C 1.353360 2.164028 1.497980 2.484650 3.482818 19 H 2.197963 2.657244 2.230033 3.067563 4.089209 11 12 13 14 15 11 H 0.000000 12 C 3.480230 0.000000 13 C 4.280480 1.336574 0.000000 14 H 5.298675 2.138276 1.079303 0.000000 15 H 4.215304 2.122770 1.083252 1.808516 0.000000 16 C 4.266525 1.482266 2.518842 2.842768 3.502248 17 H 5.211151 2.226566 2.831492 2.739759 3.904639 18 C 2.765696 2.481141 3.632578 4.524640 4.013250 19 H 3.142235 3.265624 4.214511 5.139617 4.401929 16 17 18 19 16 C 0.000000 17 H 1.089679 0.000000 18 C 2.742470 3.827784 0.000000 19 H 3.695063 4.759815 1.081614 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 1.595943 0.402339 -0.029795 2 8 0 1.658673 -1.032414 -0.145339 3 8 0 1.427502 1.196652 -1.216868 4 6 0 -0.305124 -1.508665 1.226062 5 1 0 -0.141220 -2.271111 1.985536 6 6 0 -0.358185 -1.952636 -0.180857 7 1 0 0.020844 -2.940043 -0.421530 8 6 0 -1.437249 0.132564 -0.525274 9 6 0 -2.760693 0.186795 -0.684173 10 1 0 -3.386765 0.908456 -0.179395 11 1 0 -3.301015 -0.442633 -1.376787 12 6 0 -0.736254 0.843178 0.593161 13 6 0 -0.641150 2.169689 0.726402 14 1 0 -0.174454 2.662925 1.565335 15 1 0 -1.069739 2.855634 0.005829 16 6 0 -0.160396 -0.179035 1.499020 17 1 0 0.125747 0.108861 2.510276 18 6 0 -0.603086 -0.977668 -1.086972 19 1 0 -0.285070 -0.918748 -2.119097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4480515 1.1508007 0.9296404 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 352.9116943254 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995653 -0.009815 -0.005382 -0.092462 Ang= -10.69 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) = 0.555310901606E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 1.0016 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 0.024691720 -0.006881378 -0.021351550 2 8 0.031879562 -0.003316549 -0.003388033 3 8 0.005479766 0.003969728 0.003121022 4 6 0.002116022 -0.003369172 0.002493801 5 1 0.000258128 -0.000004457 -0.000334919 6 6 -0.000740083 0.003826645 0.001544023 7 1 0.000689753 0.000091946 -0.000030967 8 6 0.001990597 -0.002970201 0.006335591 9 6 0.003235257 0.006198489 -0.010111280 10 1 -0.000251934 -0.000549780 0.000673683 11 1 0.000093547 0.000137682 -0.000118578 12 6 -0.000385170 -0.005251929 -0.004709501 13 6 -0.006458371 0.001649174 0.004766157 14 1 0.000808871 -0.000378062 -0.000457332 15 1 0.000254090 0.000105008 -0.000027125 16 6 -0.031167604 0.001392035 0.027330640 17 1 0.001123340 0.004846957 -0.001922910 18 6 -0.025779674 0.005422600 -0.002728846 19 1 -0.007837816 -0.004918736 -0.001083879 ------------------------------------------------------------------- Cartesian Forces: Max 0.031879562 RMS 0.009466089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038520517 RMS 0.005395853 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 --- 0.00374 0.00535 0.01012 0.01115 0.01608 Eigenvalues --- 0.01699 0.01737 0.01909 0.01960 0.02038 Eigenvalues --- 0.02248 0.02524 0.03049 0.03882 0.04435 Eigenvalues --- 0.04564 0.05136 0.06030 0.07260 0.07957 Eigenvalues --- 0.08551 0.08629 0.09168 0.10207 0.10452 Eigenvalues --- 0.10730 0.10757 0.10878 0.12717 0.15096 Eigenvalues --- 0.17254 0.25767 0.26084 0.26787 0.26859 Eigenvalues --- 0.26915 0.27621 0.27927 0.28028 0.34417 Eigenvalues --- 0.35234 0.37647 0.38898 0.44117 0.52341 Eigenvalues --- 0.58493 0.65224 0.75073 0.764541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D7 D8 D3 D4 1 0.38237 0.37298 0.36445 0.26569 0.25629 D5 D9 D11 D10 D51 1 0.24777 0.20687 0.19420 0.17605 0.16143 RFO step: Lambda0=1.452852255D-02 Lambda=-1.45007958D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.898 Iteration 1 RMS(Cart)= 0.16820030 RMS(Int)= 0.03463446 Iteration 2 RMS(Cart)= 0.05040509 RMS(Int)= 0.00416755 Iteration 3 RMS(Cart)= 0.00170499 RMS(Int)= 0.00388622 Iteration 4 RMS(Cart)= 0.00000399 RMS(Int)= 0.00388622 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00388622 Iteration 1 RMS(Cart)= 0.00037075 RMS(Int)= 0.00012419 Iteration 2 RMS(Cart)= 0.00004664 RMS(Int)= 0.00013147 Iteration 3 RMS(Cart)= 0.00000748 RMS(Int)= 0.00013386 Iteration 4 RMS(Cart)= 0.00000134 RMS(Int)= 0.00013429 Iteration 5 RMS(Cart)= 0.00000025 RMS(Int)= 0.00013437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72265 -0.00122 0.00000 0.00180 0.00409 2.72674 R2 2.71782 -0.00103 0.00000 0.00807 0.00807 2.72589 R3 4.53534 0.03852 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.03016 0.00000 0.00000 0.00000 4.63088 R5 2.05710 -0.00024 0.00000 0.00094 0.00094 2.05804 R6 2.78973 0.00075 0.00000 -0.00727 -0.00344 2.78629 R7 2.57958 0.00113 0.00000 -0.00134 -0.00066 2.57892 R8 2.04977 0.00001 0.00000 -0.00215 -0.00215 2.04762 R9 2.55748 0.00032 0.00000 -0.00060 0.00269 2.56017 R10 2.52099 -0.00069 0.00000 0.00043 0.00043 2.52142 R11 2.83287 -0.00080 0.00000 -0.01007 -0.01093 2.82193 R12 2.83077 -0.00011 0.00000 -0.01356 -0.01518 2.81559 R13 2.04192 -0.00007 0.00000 -0.00008 -0.00008 2.04184 R14 2.04217 -0.00007 0.00000 0.00073 0.00073 2.04290 R15 2.52576 -0.00026 0.00000 0.00678 0.00678 2.53254 R16 2.80108 0.00103 0.00000 -0.01700 -0.01648 2.78459 R17 2.03959 -0.00003 0.00000 -0.00086 -0.00086 2.03873 R18 2.04705 0.00001 0.00000 -0.00087 -0.00087 2.04618 R19 2.05919 0.00010 0.00000 0.00223 0.00223 2.06143 R20 2.04395 -0.00039 0.00000 0.00634 0.00634 2.05029 A1 2.08162 0.00103 0.00000 -0.03608 -0.02611 2.05551 A2 1.41185 0.00085 0.00000 -0.09000 -0.09827 1.31357 A3 2.18200 -0.00096 0.00000 0.07622 0.06513 2.24713 A4 1.53917 0.00332 0.00000 -0.14521 -0.14433 1.39484 A5 2.04843 0.00005 0.00000 0.00577 0.00822 2.05665 A6 2.12558 -0.00007 0.00000 -0.00129 0.00035 2.12593 A7 2.07981 0.00048 0.00000 -0.00810 -0.01260 2.06721 A8 2.06311 -0.00023 0.00000 0.00408 0.00387 2.06697 A9 2.01300 0.00169 0.00000 -0.00214 -0.00300 2.01000 A10 2.17787 -0.00106 0.00000 -0.00163 -0.00071 2.17717 A11 2.13352 -0.00108 0.00000 -0.00654 -0.00307 2.13045 A12 2.13874 -0.00063 0.00000 -0.00934 -0.00633 2.13240 A13 1.95055 0.00201 0.00000 0.04212 0.03305 1.98360 A14 2.14875 0.00016 0.00000 0.00333 0.00327 2.15202 A15 2.15158 -0.00008 0.00000 -0.00149 -0.00155 2.15002 A16 1.98090 -0.00005 0.00000 -0.00065 -0.00071 1.98019 A17 2.18721 0.00022 0.00000 -0.00545 -0.00630 2.18091 A18 1.88674 0.00147 0.00000 0.02859 0.02575 1.91249 A19 2.20914 -0.00167 0.00000 -0.02179 -0.02296 2.18618 A20 2.16737 -0.00030 0.00000 -0.00663 -0.00663 2.16073 A21 2.13412 0.00037 0.00000 0.00091 0.00090 2.13502 A22 1.98095 -0.00003 0.00000 0.00596 0.00595 1.98690 A23 1.75805 -0.00107 0.00000 0.07077 0.06210 1.82015 A24 1.29528 0.00374 0.00000 -0.10299 -0.09873 1.19655 A25 1.91239 -0.00267 0.00000 -0.03235 -0.02881 1.88359 A26 2.10405 -0.00167 0.00000 0.01219 0.00949 2.11354 A27 2.06095 0.00208 0.00000 -0.00686 -0.00361 2.05734 A28 2.07941 -0.00055 0.00000 0.01336 0.01067 2.09008 A29 1.11478 0.00409 0.00000 0.07020 0.07266 1.18744 A30 1.96756 0.00052 0.00000 -0.08242 -0.09177 1.87579 A31 1.66747 -0.00254 0.00000 0.05077 0.05659 1.72406 A32 1.96454 -0.00110 0.00000 0.03764 0.03783 2.00237 A33 2.24584 0.00013 0.00000 -0.00839 -0.00921 2.23663 A34 2.07278 0.00095 0.00000 -0.02962 -0.03024 2.04255 D1 -1.06541 -0.00844 0.00000 0.07797 0.06767 -0.99774 D2 1.11969 -0.00887 0.00000 0.10791 0.08810 1.20779 D3 -0.19397 0.00197 0.00000 -0.25979 -0.26090 -0.45487 D4 -2.27009 0.00325 0.00000 -0.25084 -0.24780 -2.51789 D5 1.99051 0.00250 0.00000 -0.24316 -0.24420 1.74631 D6 1.89152 0.00364 0.00000 -0.35263 -0.35679 1.53473 D7 -0.18461 0.00492 0.00000 -0.34368 -0.34369 -0.52829 D8 -2.20719 0.00417 0.00000 -0.33600 -0.34009 -2.54727 D9 -2.39335 0.00336 0.00000 -0.14197 -0.13267 -2.52601 D10 -0.56181 0.00312 0.00000 -0.04464 -0.04021 -0.60202 D11 1.60914 0.00298 0.00000 -0.08309 -0.08092 1.52822 D12 -0.27751 0.00021 0.00000 0.04164 0.04025 -0.23726 D13 3.10885 -0.00126 0.00000 0.04060 0.03972 -3.13462 D14 2.61087 0.00214 0.00000 0.02623 0.02389 2.63476 D15 -0.28596 0.00067 0.00000 0.02518 0.02336 -0.26260 D16 2.07824 -0.00274 0.00000 0.13003 0.12948 2.20773 D17 -2.84539 0.00090 0.00000 0.05090 0.04969 -2.79570 D18 -0.00184 0.00027 0.00000 0.12310 0.12218 0.12034 D19 -0.79853 -0.00479 0.00000 0.14516 0.14545 -0.65307 D20 0.56102 -0.00114 0.00000 0.06604 0.06566 0.62669 D21 -2.87861 -0.00177 0.00000 0.13823 0.13815 -2.74047 D22 1.31640 0.00355 0.00000 -0.09211 -0.09639 1.22002 D23 -0.51980 0.00129 0.00000 -0.00308 -0.00255 -0.52235 D24 2.62942 0.00364 0.00000 0.05566 0.05372 2.68313 D25 -1.56216 0.00180 0.00000 -0.09414 -0.09765 -1.65981 D26 2.88482 -0.00046 0.00000 -0.00511 -0.00381 2.88101 D27 -0.24915 0.00189 0.00000 0.05364 0.05245 -0.19670 D28 0.25438 -0.00147 0.00000 -0.06168 -0.06099 0.19339 D29 -2.95890 -0.00087 0.00000 -0.04006 -0.03936 -2.99827 D30 2.99928 -0.00006 0.00000 0.03018 0.02949 3.02877 D31 -0.21400 0.00054 0.00000 0.05180 0.05111 -0.16289 D32 -1.17466 0.00364 0.00000 0.35572 0.35650 -0.81816 D33 1.98082 0.00231 0.00000 0.25445 0.25526 2.23608 D34 2.32525 0.00283 0.00000 0.28213 0.28046 2.60571 D35 -0.80246 0.00149 0.00000 0.18086 0.17923 -0.62324 D36 -2.89728 -0.00798 0.00000 -0.24517 -0.24124 -3.13852 D37 -1.67657 -0.00357 0.00000 -0.17916 -0.18198 -1.85855 D38 1.45823 -0.00566 0.00000 -0.23141 -0.23158 1.22665 D39 -0.11525 -0.00727 0.00000 -0.17061 -0.16432 -0.27956 D40 1.10547 -0.00286 0.00000 -0.10460 -0.10506 1.00041 D41 -2.04292 -0.00495 0.00000 -0.15685 -0.15466 -2.19758 D42 3.08567 0.00004 0.00000 -0.05332 -0.05181 3.03386 D43 -0.01147 -0.00097 0.00000 -0.06053 -0.05902 -0.07049 D44 -0.07235 0.00164 0.00000 0.06696 0.06546 -0.00690 D45 3.11370 0.00063 0.00000 0.05975 0.05824 -3.11125 D46 1.64335 0.00054 0.00000 -0.13986 -0.14648 1.49687 D47 0.01475 -0.00076 0.00000 -0.16166 -0.16147 -0.14672 D48 -2.82569 -0.00057 0.00000 -0.23120 -0.23289 -3.05858 D49 -1.48414 -0.00083 0.00000 -0.24292 -0.24826 -1.73240 D50 -3.11274 -0.00213 0.00000 -0.26473 -0.26325 2.90719 D51 0.33001 -0.00194 0.00000 -0.33427 -0.33468 -0.00467 Item Value Threshold Converged? Maximum Force 0.005976 0.000450 NO RMS Force 0.002185 0.000300 NO Maximum Displacement 0.805339 0.001800 NO RMS Displacement 0.209779 0.001200 NO Predicted change in Energy= 3.588761D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.452515 0.130596 -0.302229 2 8 0 1.429679 -1.275214 0.022146 3 8 0 1.146416 0.512341 -1.659183 4 6 0 -0.510074 -1.311825 1.516184 5 1 0 -0.448822 -1.992882 2.363817 6 6 0 -0.796027 -1.887865 0.189389 7 1 0 -0.712477 -2.960893 0.063997 8 6 0 -1.310453 0.368342 -0.434310 9 6 0 -2.523282 0.827614 -0.748014 10 1 0 -2.912408 1.769226 -0.388271 11 1 0 -3.194063 0.314445 -1.422840 12 6 0 -0.476361 0.996839 0.633039 13 6 0 -0.263727 2.313333 0.765957 14 1 0 0.262393 2.755348 1.597663 15 1 0 -0.640706 3.035664 0.052818 16 6 0 -0.025862 -0.037552 1.580887 17 1 0 0.532152 0.251386 2.472576 18 6 0 -0.851780 -0.993785 -0.826953 19 1 0 -0.658476 -1.164220 -1.880870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.442929 0.000000 3 O 1.442480 2.470315 0.000000 4 C 3.039565 2.448699 4.019265 0.000000 5 H 3.902825 3.086622 5.000545 1.089069 0.000000 6 C 3.061342 2.314536 3.598790 1.474441 2.204477 7 H 3.791915 2.726187 4.299789 2.206635 2.509130 8 C 2.776322 3.227685 2.749046 2.695922 3.761290 9 C 4.060976 4.543230 3.794247 3.709016 4.684237 10 H 4.663160 5.318907 4.434978 4.346382 5.272258 11 H 4.783331 5.098430 4.351411 4.299583 5.215254 12 C 2.312070 3.027938 2.849987 2.472047 3.454676 13 C 2.975038 4.037146 3.333674 3.710161 4.596836 14 H 3.451855 4.482214 4.052113 4.140681 4.861944 15 H 3.598201 4.782374 3.534390 4.589027 5.537491 16 C 2.400000 2.465782 3.489222 1.364705 2.148299 17 H 2.925953 3.023355 4.185314 2.108210 2.451709 18 C 2.617125 2.450556 2.637007 2.389185 3.367727 19 H 2.936825 2.827398 2.473385 3.403496 4.329897 6 7 8 9 10 6 C 0.000000 7 H 1.083556 0.000000 8 C 2.396686 3.419019 0.000000 9 C 3.352009 4.276818 1.334277 0.000000 10 H 4.264631 5.236246 2.128580 1.080493 0.000000 11 H 3.633184 4.369987 2.127929 1.081055 1.807222 12 C 2.936075 4.005397 1.493302 2.475041 2.752086 13 C 4.273856 5.339624 2.513816 3.099203 2.940035 14 H 4.966177 5.998159 3.507215 4.120478 3.872432 15 H 4.927872 5.996997 2.792931 3.010134 2.638002 16 C 2.439894 3.364271 2.424034 3.522698 3.933723 17 H 3.399029 4.203462 3.443669 4.476597 4.727925 18 C 1.354784 2.163958 1.489946 2.473388 3.474602 19 H 2.197398 2.648294 2.205982 2.954364 3.989131 11 12 13 14 15 11 H 0.000000 12 C 3.475371 0.000000 13 C 4.168124 1.340163 0.000000 14 H 5.198897 2.137430 1.078848 0.000000 15 H 4.012759 2.126140 1.082794 1.811273 0.000000 16 C 4.379929 1.473544 2.499470 2.807786 3.486787 17 H 5.391003 2.226364 2.792417 2.666096 3.870791 18 C 2.748242 2.497018 3.717553 4.601754 4.129771 19 H 2.970765 3.320103 4.388040 5.320827 4.623688 16 17 18 19 16 C 0.000000 17 H 1.090859 0.000000 18 C 2.719231 3.788484 0.000000 19 H 3.695043 4.730120 1.084968 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 1.161844 1.007594 -0.105483 2 8 0 1.940330 -0.204966 -0.029980 3 8 0 0.694727 1.426644 -1.404309 4 6 0 0.362136 -1.620546 1.195405 5 1 0 0.798044 -2.311011 1.916039 6 6 0 0.455023 -1.968240 -0.234440 7 1 0 1.132800 -2.760403 -0.529716 8 6 0 -1.248044 -0.306588 -0.521810 9 6 0 -2.506973 -0.544494 -0.894363 10 1 0 -3.362074 -0.076356 -0.428408 11 1 0 -2.767382 -1.190239 -1.721334 12 6 0 -0.919040 0.441312 0.728131 13 6 0 -1.491080 1.592417 1.107295 14 1 0 -1.309595 2.068038 2.058483 15 1 0 -2.210542 2.113061 0.487822 16 6 0 0.037758 -0.338622 1.532850 17 1 0 0.332293 0.018930 2.520463 18 6 0 -0.097036 -1.068116 -1.083232 19 1 0 0.160039 -0.879667 -2.120322 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3763155 1.1941846 1.0218125 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 355.0919158984 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.979524 -0.027747 -0.003974 -0.199367 Ang= -23.23 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) = 0.610654112340E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 1.0018 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 0.035270585 -0.010741260 -0.029763963 2 8 0.033965168 -0.000440510 -0.003676830 3 8 0.007352376 0.008218686 0.001394893 4 6 0.003418931 -0.004680898 -0.000151565 5 1 0.000728510 -0.000035933 -0.001136294 6 6 -0.001639994 0.007259504 0.001504944 7 1 0.000598197 0.000087190 -0.000014308 8 6 -0.006077159 -0.001073909 0.002907158 9 6 0.001877979 0.004347780 -0.008065725 10 1 -0.000461742 -0.000398854 0.000522305 11 1 0.000067317 0.000120162 -0.000212120 12 6 -0.004215861 -0.000081857 0.001782539 13 6 -0.003571657 0.001243048 0.001607771 14 1 0.000965131 0.000077696 -0.000367532 15 1 0.000305490 0.000300871 0.000262621 16 6 -0.028613027 -0.001571898 0.038974420 17 1 -0.002184070 0.005479467 -0.000338630 18 6 -0.030995292 -0.002696560 -0.004361295 19 1 -0.006790880 -0.005412724 -0.000868388 ------------------------------------------------------------------- Cartesian Forces: Max 0.038974420 RMS 0.011271611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050563550 RMS 0.007155625 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 --- 0.00373 0.00646 0.01014 0.01132 0.01603 Eigenvalues --- 0.01693 0.01737 0.01901 0.01962 0.02011 Eigenvalues --- 0.02245 0.02537 0.03015 0.03982 0.04438 Eigenvalues --- 0.04567 0.05176 0.05987 0.07368 0.07861 Eigenvalues --- 0.08558 0.08627 0.09294 0.10224 0.10486 Eigenvalues --- 0.10744 0.10865 0.11158 0.13028 0.15287 Eigenvalues --- 0.17332 0.25824 0.26096 0.26821 0.26865 Eigenvalues --- 0.26918 0.27611 0.27927 0.28029 0.34493 Eigenvalues --- 0.35559 0.37741 0.39391 0.42876 0.52290 Eigenvalues --- 0.58613 0.64960 0.75137 0.764511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D32 D38 D36 D33 D37 1 0.36685 -0.34572 -0.30833 0.28562 -0.26706 D34 D41 D51 D39 D50 1 0.26110 -0.23540 -0.20691 -0.19800 -0.19252 RFO step: Lambda0=1.536743987D-02 Lambda=-1.86659018D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16809719 RMS(Int)= 0.04579596 Iteration 2 RMS(Cart)= 0.07991765 RMS(Int)= 0.00363813 Iteration 3 RMS(Cart)= 0.00383077 RMS(Int)= 0.00299010 Iteration 4 RMS(Cart)= 0.00000911 RMS(Int)= 0.00299010 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00299010 Iteration 1 RMS(Cart)= 0.00017670 RMS(Int)= 0.00008044 Iteration 2 RMS(Cart)= 0.00003399 RMS(Int)= 0.00008644 Iteration 3 RMS(Cart)= 0.00000653 RMS(Int)= 0.00008884 Iteration 4 RMS(Cart)= 0.00000125 RMS(Int)= 0.00008934 Iteration 5 RMS(Cart)= 0.00000024 RMS(Int)= 0.00008944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72674 -0.00380 0.00000 -0.00936 -0.00897 2.71777 R2 2.72589 -0.00070 0.00000 -0.00453 -0.00453 2.72136 R3 4.53534 0.05056 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.03733 0.00000 0.00000 0.00000 4.63088 R5 2.05804 -0.00082 0.00000 -0.00247 -0.00247 2.05558 R6 2.78629 -0.00166 0.00000 0.01038 0.01167 2.79796 R7 2.57892 0.00167 0.00000 0.00253 0.00285 2.58176 R8 2.04762 -0.00004 0.00000 0.00065 0.00065 2.04827 R9 2.56017 -0.00357 0.00000 -0.00152 -0.00042 2.55975 R10 2.52142 0.00188 0.00000 -0.00103 -0.00103 2.52039 R11 2.82193 0.00825 0.00000 0.00533 0.00470 2.82663 R12 2.81559 0.00589 0.00000 0.01623 0.01499 2.83058 R13 2.04184 -0.00001 0.00000 -0.00039 -0.00039 2.04144 R14 2.04290 0.00003 0.00000 -0.00012 -0.00012 2.04278 R15 2.53254 0.00138 0.00000 -0.00728 -0.00728 2.52526 R16 2.78459 0.00501 0.00000 0.02112 0.02075 2.80534 R17 2.03873 0.00022 0.00000 0.00104 0.00104 2.03977 R18 2.04618 -0.00008 0.00000 0.00141 0.00141 2.04760 R19 2.06143 0.00006 0.00000 -0.00124 -0.00124 2.06019 R20 2.05029 0.00048 0.00000 -0.00704 -0.00704 2.04325 A1 2.05551 0.00046 0.00000 0.01115 0.01065 2.06615 A2 1.31357 0.00047 0.00000 0.08571 0.08441 1.39798 A3 2.24713 0.00071 0.00000 0.00516 -0.00204 2.24509 A4 1.39484 0.01086 0.00000 0.07214 0.07143 1.46628 A5 2.05665 -0.00145 0.00000 -0.00610 -0.00433 2.05232 A6 2.12593 -0.00167 0.00000 0.00176 0.00344 2.12937 A7 2.06721 0.00370 0.00000 0.00631 0.00278 2.06999 A8 2.06697 -0.00119 0.00000 -0.00091 0.00007 2.06704 A9 2.01000 0.00324 0.00000 -0.01043 -0.01309 1.99691 A10 2.17717 -0.00152 0.00000 0.00473 0.00582 2.18299 A11 2.13045 -0.00016 0.00000 -0.00545 -0.00230 2.12815 A12 2.13240 -0.00153 0.00000 0.01065 0.01088 2.14328 A13 1.98360 0.00170 0.00000 -0.04047 -0.05281 1.93080 A14 2.15202 0.00026 0.00000 -0.00193 -0.00209 2.14993 A15 2.15002 -0.00011 0.00000 -0.00010 -0.00025 2.14977 A16 1.98019 -0.00014 0.00000 0.00069 0.00053 1.98072 A17 2.18091 0.00034 0.00000 0.02543 0.02504 2.20595 A18 1.91249 -0.00087 0.00000 -0.03811 -0.04480 1.86769 A19 2.18618 0.00044 0.00000 0.02306 0.02261 2.20879 A20 2.16073 -0.00021 0.00000 0.00448 0.00444 2.16518 A21 2.13502 0.00062 0.00000 -0.00065 -0.00069 2.13433 A22 1.98690 -0.00038 0.00000 -0.00429 -0.00432 1.98258 A23 1.82015 -0.00226 0.00000 -0.05662 -0.05813 1.76202 A24 1.19655 0.00882 0.00000 0.07547 0.07316 1.26971 A25 1.88359 -0.00436 0.00000 0.02864 0.03178 1.91537 A26 2.11354 -0.00361 0.00000 -0.00273 -0.00468 2.10886 A27 2.05734 0.00203 0.00000 0.01142 0.01262 2.06996 A28 2.09008 0.00101 0.00000 -0.01969 -0.01999 2.07009 A29 1.18744 0.00434 0.00000 -0.06911 -0.06525 1.12219 A30 1.87579 0.00067 0.00000 0.11794 0.10948 1.98526 A31 1.72406 -0.00296 0.00000 -0.10675 -0.10013 1.62393 A32 2.00237 -0.00300 0.00000 -0.04804 -0.04862 1.95375 A33 2.23663 -0.00025 0.00000 0.02021 0.01576 2.25239 A34 2.04255 0.00308 0.00000 0.03236 0.03418 2.07672 D1 -0.99774 -0.01317 0.00000 -0.09610 -0.10246 -1.10020 D2 1.20779 -0.01212 0.00000 -0.05012 -0.06070 1.14709 D3 -0.45487 0.00502 0.00000 0.17946 0.17735 -0.27752 D4 -2.51789 0.00752 0.00000 0.15899 0.16155 -2.35635 D5 1.74631 0.00370 0.00000 0.17560 0.17493 1.92125 D6 1.53473 0.00602 0.00000 0.25940 0.25716 1.79189 D7 -0.52829 0.00852 0.00000 0.23893 0.24135 -0.28694 D8 -2.54727 0.00470 0.00000 0.25555 0.25474 -2.29253 D9 -2.52601 0.00307 0.00000 0.06462 0.07188 -2.45413 D10 -0.60202 0.00039 0.00000 -0.03787 -0.03762 -0.63964 D11 1.52822 0.00269 0.00000 -0.00702 -0.01039 1.51783 D12 -0.23726 -0.00047 0.00000 -0.06086 -0.06113 -0.29839 D13 -3.13462 -0.00243 0.00000 -0.03430 -0.03412 3.11444 D14 2.63476 0.00153 0.00000 -0.05285 -0.05306 2.58171 D15 -0.26260 -0.00042 0.00000 -0.02629 -0.02605 -0.28865 D16 2.20773 -0.00632 0.00000 -0.09265 -0.09029 2.11744 D17 -2.79570 0.00244 0.00000 -0.03585 -0.03774 -2.83344 D18 0.12034 -0.00025 0.00000 -0.09338 -0.09433 0.02601 D19 -0.65307 -0.00849 0.00000 -0.09976 -0.09748 -0.75056 D20 0.62669 0.00027 0.00000 -0.04296 -0.04493 0.58176 D21 -2.74047 -0.00242 0.00000 -0.10049 -0.10152 -2.84199 D22 1.22002 0.00405 0.00000 0.09136 0.08924 1.30926 D23 -0.52235 0.00056 0.00000 -0.03254 -0.03124 -0.55359 D24 2.68313 0.00375 0.00000 -0.12167 -0.12312 2.56001 D25 -1.65981 0.00183 0.00000 0.12092 0.11950 -1.54031 D26 2.88101 -0.00165 0.00000 -0.00298 -0.00098 2.88002 D27 -0.19670 0.00154 0.00000 -0.09210 -0.09286 -0.28956 D28 0.19339 -0.00083 0.00000 0.09998 0.10233 0.29571 D29 -2.99827 -0.00038 0.00000 0.06504 0.06740 -2.93087 D30 3.02877 -0.00050 0.00000 -0.05030 -0.05266 2.97611 D31 -0.16289 -0.00005 0.00000 -0.08524 -0.08758 -0.25047 D32 -0.81816 0.00252 0.00000 -0.48257 -0.47941 -1.29757 D33 2.23608 0.00139 0.00000 -0.35654 -0.35227 1.88381 D34 2.60571 0.00271 0.00000 -0.35180 -0.35051 2.25520 D35 -0.62324 0.00159 0.00000 -0.22577 -0.22337 -0.84661 D36 -3.13852 -0.00674 0.00000 0.35071 0.35651 -2.78201 D37 -1.85855 -0.00220 0.00000 0.30992 0.30721 -1.55133 D38 1.22665 -0.00512 0.00000 0.38853 0.38845 1.61511 D39 -0.27956 -0.00669 0.00000 0.21683 0.22376 -0.05580 D40 1.00041 -0.00215 0.00000 0.17603 0.17447 1.17488 D41 -2.19758 -0.00506 0.00000 0.25465 0.25571 -1.94186 D42 3.03386 0.00018 0.00000 0.07189 0.07470 3.10856 D43 -0.07049 -0.00077 0.00000 0.08832 0.09112 0.02063 D44 -0.00690 0.00154 0.00000 -0.07070 -0.07351 -0.08040 D45 -3.11125 0.00059 0.00000 -0.05427 -0.05708 3.11486 D46 1.49687 0.00325 0.00000 0.14412 0.14200 1.63887 D47 -0.14672 -0.00033 0.00000 0.16872 0.16834 0.02162 D48 -3.05858 0.00229 0.00000 0.22330 0.22078 -2.83780 D49 -1.73240 0.00212 0.00000 0.27075 0.26955 -1.46285 D50 2.90719 -0.00146 0.00000 0.29535 0.29589 -3.08010 D51 -0.00467 0.00116 0.00000 0.34993 0.34833 0.34366 Item Value Threshold Converged? Maximum Force 0.009474 0.000450 NO RMS Force 0.003175 0.000300 NO Maximum Displacement 0.784425 0.001800 NO RMS Displacement 0.236995 0.001200 NO Predicted change in Energy= 2.801808D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.581474 0.048232 -0.086667 2 8 0 1.385885 -1.371874 0.029160 3 8 0 1.561516 0.637053 -1.400716 4 6 0 -0.617304 -1.275752 1.425066 5 1 0 -0.614902 -1.980556 2.253604 6 6 0 -0.795165 -1.822169 0.060507 7 1 0 -0.634411 -2.882628 -0.095769 8 6 0 -1.411259 0.405528 -0.442045 9 6 0 -2.717449 0.668593 -0.501263 10 1 0 -3.169390 1.528524 -0.028736 11 1 0 -3.412286 0.085079 -1.088852 12 6 0 -0.519473 1.050243 0.571093 13 6 0 -0.087484 2.314719 0.556723 14 1 0 0.533246 2.750181 1.324947 15 1 0 -0.375605 3.016038 -0.217358 16 6 0 -0.161603 0.004864 1.562515 17 1 0 0.237296 0.316018 2.528233 18 6 0 -0.821280 -0.886246 -0.918369 19 1 0 -0.463168 -0.954948 -1.936268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.438183 0.000000 3 O 1.440081 2.472080 0.000000 4 C 2.978741 2.443474 4.048595 0.000000 5 H 3.796962 3.053161 4.994270 1.087764 0.000000 6 C 3.027949 2.227270 3.706331 1.480617 2.206186 7 H 3.674258 2.525784 4.348923 2.212529 2.516678 8 C 3.034865 3.347419 3.132099 2.634990 3.687019 9 C 4.363195 4.613264 4.372591 3.449903 4.362109 10 H 4.976478 5.400574 5.005849 4.060867 4.903889 11 H 5.093463 5.137617 5.014044 3.997945 4.823300 12 C 2.418813 3.129015 2.896424 2.479736 3.467809 13 C 2.887272 4.005010 3.060283 3.731783 4.648329 14 H 3.223658 4.404248 3.598874 4.188308 4.955858 15 H 3.557402 4.734700 3.288213 4.601677 5.579325 16 C 2.400000 2.577073 3.485619 1.366211 2.150576 17 H 2.952326 3.227011 4.158517 2.116848 2.464937 18 C 2.708912 2.450556 2.868939 2.384326 3.361774 19 H 2.933931 2.730519 2.630708 3.380124 4.316240 6 7 8 9 10 6 C 0.000000 7 H 1.083899 0.000000 8 C 2.365326 3.396376 0.000000 9 C 3.196038 4.136984 1.333732 0.000000 10 H 4.107561 5.088111 2.126727 1.080285 0.000000 11 H 3.436269 4.184505 2.127241 1.080994 1.807313 12 C 2.930436 3.990663 1.495790 2.475217 2.758733 13 C 4.226214 5.266620 2.528819 3.278075 3.234039 14 H 4.926446 5.925403 3.521471 4.270254 4.127278 15 H 4.864307 5.905592 2.817414 3.327962 3.170727 16 C 2.448567 3.363193 2.395921 3.351428 3.728325 17 H 3.424542 4.228072 3.398279 4.246489 4.428744 18 C 1.354560 2.167287 1.497879 2.487360 3.483703 19 H 2.202137 2.670714 2.232145 3.126804 4.138834 11 12 13 14 15 11 H 0.000000 12 C 3.472078 0.000000 13 C 4.328223 1.336308 0.000000 14 H 5.338204 2.136891 1.079399 0.000000 15 H 4.309461 2.122899 1.083542 1.809805 0.000000 16 C 4.195608 1.484522 2.520424 2.841834 3.504413 17 H 5.143548 2.223102 2.826153 2.731417 3.899234 18 C 2.772336 2.461621 3.600074 4.482278 3.989720 19 H 3.239917 3.211046 4.128785 5.035508 4.327938 16 17 18 19 16 C 0.000000 17 H 1.090205 0.000000 18 C 2.717359 3.800670 0.000000 19 H 3.640558 4.694440 1.081241 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 1.567205 0.362282 0.004889 2 8 0 1.640776 -1.073616 -0.029094 3 8 0 1.519383 1.075050 -1.245514 4 6 0 -0.429389 -1.499107 1.197256 5 1 0 -0.345187 -2.276256 1.953683 6 6 0 -0.410685 -1.919112 -0.222418 7 1 0 -0.039636 -2.908699 -0.462993 8 6 0 -1.409197 0.197641 -0.564616 9 6 0 -2.735003 0.220133 -0.708049 10 1 0 -3.373113 0.926133 -0.196782 11 1 0 -3.265552 -0.414935 -1.403574 12 6 0 -0.724969 0.883093 0.575286 13 6 0 -0.543708 2.199640 0.715172 14 1 0 -0.068962 2.656992 1.569892 15 1 0 -0.910553 2.914842 -0.011446 16 6 0 -0.237796 -0.178732 1.491253 17 1 0 0.030837 0.095046 2.511758 18 6 0 -0.552775 -0.904390 -1.108410 19 1 0 -0.123251 -0.796095 -2.094748 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4642998 1.1571893 0.9435064 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 353.7119264378 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975892 0.026682 0.017655 0.215894 Ang= 25.21 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) = 0.647738776926E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 1.0019 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 0.031915412 -0.005551780 -0.023213847 2 8 0.032039876 -0.006092749 -0.000315579 3 8 0.004052571 0.005554658 0.003770620 4 6 0.002260922 -0.002570300 0.001525211 5 1 0.000564038 -0.000064732 -0.000442606 6 6 0.000083064 0.005757510 0.002103461 7 1 0.000510269 0.000013024 0.000237582 8 6 0.000320435 -0.003573613 0.007985051 9 6 0.002117690 0.007292047 -0.012143710 10 1 -0.000187372 -0.000432362 0.000691368 11 1 0.000039792 0.000117926 -0.000072379 12 6 0.002336239 -0.005116953 -0.003575135 13 6 -0.007399289 0.002403777 0.004460102 14 1 0.000629293 -0.000078713 -0.000301290 15 1 0.000392107 0.000053513 -0.000032392 16 6 -0.032155743 0.001455894 0.029951521 17 1 0.000216203 0.003798091 -0.001619097 18 6 -0.028155114 0.002938689 -0.005791364 19 1 -0.009580392 -0.005903927 -0.003217518 ------------------------------------------------------------------- Cartesian Forces: Max 0.032155743 RMS 0.010341691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041783268 RMS 0.005948373 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 35 37 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 --- 0.00386 0.00586 0.01006 0.01136 0.01610 Eigenvalues --- 0.01700 0.01749 0.01905 0.01964 0.02246 Eigenvalues --- 0.02277 0.02544 0.03127 0.04104 0.04432 Eigenvalues --- 0.04573 0.05113 0.06078 0.07183 0.08073 Eigenvalues --- 0.08543 0.08636 0.08994 0.10084 0.10355 Eigenvalues --- 0.10633 0.10730 0.10871 0.12522 0.14853 Eigenvalues --- 0.17173 0.25743 0.26080 0.26772 0.26858 Eigenvalues --- 0.26914 0.27610 0.27927 0.28028 0.34448 Eigenvalues --- 0.35067 0.37459 0.38605 0.43679 0.52350 Eigenvalues --- 0.58324 0.65113 0.75057 0.764821000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D38 D36 D32 D37 D33 1 0.31332 0.30774 -0.29370 0.26325 -0.25189 D8 D6 D7 D41 D39 1 -0.24978 -0.24840 -0.23623 0.19791 0.19233 RFO step: Lambda0=2.346418778D-02 Lambda=-4.62239438D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14594092 RMS(Int)= 0.03430370 Iteration 2 RMS(Cart)= 0.06081704 RMS(Int)= 0.00377414 Iteration 3 RMS(Cart)= 0.00250898 RMS(Int)= 0.00347017 Iteration 4 RMS(Cart)= 0.00000276 RMS(Int)= 0.00347017 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00347017 Iteration 1 RMS(Cart)= 0.00015652 RMS(Int)= 0.00007279 Iteration 2 RMS(Cart)= 0.00002997 RMS(Int)= 0.00007821 Iteration 3 RMS(Cart)= 0.00000579 RMS(Int)= 0.00008038 Iteration 4 RMS(Cart)= 0.00000112 RMS(Int)= 0.00008084 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.00008093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71777 0.00164 0.00000 0.02327 0.02454 2.74231 R2 2.72136 -0.00123 0.00000 0.01356 0.01356 2.73492 R3 4.53534 0.04178 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.03347 0.00000 0.00000 0.00000 4.63088 R5 2.05558 -0.00029 0.00000 -0.00087 -0.00087 2.05470 R6 2.79796 0.00002 0.00000 -0.00507 -0.00591 2.79205 R7 2.58176 0.00024 0.00000 0.00596 0.00518 2.58695 R8 2.04827 0.00003 0.00000 0.00136 0.00136 2.04963 R9 2.55975 -0.00085 0.00000 -0.00779 -0.00748 2.55227 R10 2.52039 -0.00004 0.00000 -0.00069 -0.00069 2.51969 R11 2.82663 0.00306 0.00000 0.00995 0.01073 2.83737 R12 2.83058 0.00178 0.00000 0.02765 0.02693 2.85751 R13 2.04144 0.00004 0.00000 0.00004 0.00004 2.04149 R14 2.04278 -0.00005 0.00000 -0.00052 -0.00052 2.04226 R15 2.52526 0.00014 0.00000 -0.00615 -0.00615 2.51911 R16 2.80534 0.00210 0.00000 0.00749 0.00867 2.81401 R17 2.03977 0.00012 0.00000 0.00018 0.00018 2.03995 R18 2.04760 -0.00005 0.00000 0.00119 0.00119 2.04879 R19 2.06019 -0.00027 0.00000 -0.00463 -0.00463 2.05556 R20 2.04325 0.00023 0.00000 -0.00468 -0.00468 2.03857 A1 2.06615 0.00167 0.00000 -0.13937 -0.15770 1.90845 A2 1.39798 -0.00028 0.00000 -0.03621 -0.03786 1.36013 A3 2.24509 -0.00273 0.00000 -0.11322 -0.12685 2.11824 A4 1.46628 0.00624 0.00000 0.07609 0.07297 1.53925 A5 2.05232 -0.00070 0.00000 0.00636 0.00693 2.05925 A6 2.12937 -0.00101 0.00000 0.00317 0.00376 2.13313 A7 2.06999 0.00226 0.00000 0.00498 0.00210 2.07209 A8 2.06704 -0.00087 0.00000 -0.00264 -0.00283 2.06421 A9 1.99691 0.00263 0.00000 -0.02215 -0.02364 1.97327 A10 2.18299 -0.00120 0.00000 0.00955 0.00932 2.19232 A11 2.12815 -0.00121 0.00000 -0.01748 -0.01920 2.10895 A12 2.14328 -0.00105 0.00000 -0.00867 -0.01201 2.13127 A13 1.93080 0.00272 0.00000 -0.03993 -0.05032 1.88048 A14 2.14993 0.00008 0.00000 -0.00145 -0.00177 2.14816 A15 2.14977 0.00000 0.00000 0.00056 0.00024 2.15001 A16 1.98072 -0.00004 0.00000 -0.00240 -0.00273 1.97799 A17 2.20595 -0.00049 0.00000 0.03662 0.03822 2.24417 A18 1.86769 0.00084 0.00000 -0.06522 -0.06960 1.79809 A19 2.20879 -0.00028 0.00000 0.02661 0.02801 2.23679 A20 2.16518 -0.00004 0.00000 0.00160 0.00159 2.16677 A21 2.13433 0.00028 0.00000 0.00049 0.00048 2.13481 A22 1.98258 -0.00021 0.00000 -0.00174 -0.00175 1.98083 A23 1.76202 -0.00076 0.00000 0.01347 0.01521 1.77723 A24 1.26971 0.00451 0.00000 0.03700 0.03419 1.30390 A25 1.91537 -0.00306 0.00000 0.00747 0.00786 1.92323 A26 2.10886 -0.00249 0.00000 -0.01707 -0.02000 2.08885 A27 2.06996 0.00150 0.00000 -0.02806 -0.02822 2.04174 A28 2.07009 0.00069 0.00000 0.03044 0.03200 2.10209 A29 1.12219 0.00379 0.00000 -0.04815 -0.04631 1.07588 A30 1.98526 -0.00046 0.00000 0.01926 0.01042 1.99569 A31 1.62393 -0.00154 0.00000 -0.00294 0.00070 1.62463 A32 1.95375 -0.00215 0.00000 -0.05860 -0.06142 1.89233 A33 2.25239 0.00063 0.00000 0.03923 0.03800 2.29039 A34 2.07672 0.00158 0.00000 0.01816 0.02089 2.09761 D1 -1.10020 -0.00651 0.00000 0.15672 0.14306 -0.95715 D2 1.14709 -0.00947 0.00000 -0.02342 -0.02244 1.12464 D3 -0.27752 0.00264 0.00000 0.06428 0.05977 -0.21775 D4 -2.35635 0.00484 0.00000 0.08370 0.08163 -2.27472 D5 1.92125 0.00242 0.00000 0.04293 0.03946 1.96071 D6 1.79189 0.00394 0.00000 -0.17344 -0.16920 1.62269 D7 -0.28694 0.00614 0.00000 -0.15402 -0.14734 -0.43428 D8 -2.29253 0.00372 0.00000 -0.19479 -0.18951 -2.48204 D9 -2.45413 0.00400 0.00000 -0.03231 -0.03514 -2.48927 D10 -0.63964 0.00296 0.00000 -0.12374 -0.12830 -0.76795 D11 1.51783 0.00374 0.00000 -0.09767 -0.09988 1.41794 D12 -0.29839 0.00008 0.00000 -0.19907 -0.19907 -0.49746 D13 3.11444 -0.00179 0.00000 -0.14499 -0.14480 2.96965 D14 2.58171 0.00216 0.00000 -0.13968 -0.13955 2.44215 D15 -0.28865 0.00030 0.00000 -0.08560 -0.08528 -0.37393 D16 2.11744 -0.00362 0.00000 0.05841 0.06001 2.17744 D17 -2.83344 0.00108 0.00000 0.10825 0.10652 -2.72692 D18 0.02601 0.00000 0.00000 0.05408 0.05429 0.08030 D19 -0.75056 -0.00588 0.00000 -0.00425 -0.00264 -0.75319 D20 0.58176 -0.00118 0.00000 0.04560 0.04388 0.62563 D21 -2.84199 -0.00226 0.00000 -0.00858 -0.00835 -2.85033 D22 1.30926 0.00312 0.00000 0.03388 0.03136 1.34063 D23 -0.55359 0.00178 0.00000 0.00278 0.00407 -0.54952 D24 2.56001 0.00417 0.00000 -0.04981 -0.05104 2.50897 D25 -1.54031 0.00099 0.00000 0.09479 0.09311 -1.44720 D26 2.88002 -0.00035 0.00000 0.06369 0.06581 2.94583 D27 -0.28956 0.00204 0.00000 0.01109 0.01070 -0.27886 D28 0.29571 -0.00167 0.00000 0.13848 0.14069 0.43641 D29 -2.93087 -0.00107 0.00000 0.08785 0.09010 -2.84077 D30 2.97611 0.00025 0.00000 -0.04985 -0.05209 2.92402 D31 -0.25047 0.00085 0.00000 -0.10048 -0.10269 -0.35316 D32 -1.29757 0.00458 0.00000 -0.39831 -0.39619 -1.69375 D33 1.88381 0.00268 0.00000 -0.34653 -0.34359 1.54022 D34 2.25520 0.00364 0.00000 -0.23718 -0.23572 2.01948 D35 -0.84661 0.00174 0.00000 -0.18540 -0.18313 -1.02974 D36 -2.78201 -0.00828 0.00000 0.39268 0.39327 -2.38874 D37 -1.55133 -0.00483 0.00000 0.32471 0.32323 -1.22811 D38 1.61511 -0.00694 0.00000 0.37086 0.37066 1.98576 D39 -0.05580 -0.00736 0.00000 0.22735 0.22814 0.17234 D40 1.17488 -0.00391 0.00000 0.15938 0.15809 1.33297 D41 -1.94186 -0.00603 0.00000 0.20554 0.20552 -1.73634 D42 3.10856 -0.00056 0.00000 0.05821 0.06003 -3.11460 D43 0.02063 -0.00142 0.00000 0.04959 0.05141 0.07204 D44 -0.08040 0.00173 0.00000 -0.00533 -0.00715 -0.08755 D45 3.11486 0.00087 0.00000 -0.01396 -0.01578 3.09908 D46 1.63887 0.00177 0.00000 0.13653 0.13565 1.77452 D47 0.02162 -0.00066 0.00000 0.09399 0.09325 0.11487 D48 -2.83780 0.00030 0.00000 0.15742 0.15716 -2.68064 D49 -1.46285 -0.00014 0.00000 0.18814 0.18762 -1.27523 D50 -3.08010 -0.00256 0.00000 0.14559 0.14522 -2.93489 D51 0.34366 -0.00161 0.00000 0.20902 0.20913 0.55279 Item Value Threshold Converged? Maximum Force 0.006543 0.000450 NO RMS Force 0.002454 0.000300 NO Maximum Displacement 0.622842 0.001800 NO RMS Displacement 0.196865 0.001200 NO Predicted change in Energy= 2.288710D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.681321 0.057007 0.098284 2 8 0 1.331240 -1.350983 0.128254 3 8 0 1.619565 0.537473 -1.265492 4 6 0 -0.751777 -1.208623 1.306209 5 1 0 -0.935427 -1.898889 2.125984 6 6 0 -0.788310 -1.742396 -0.071008 7 1 0 -0.526539 -2.783542 -0.225550 8 6 0 -1.453398 0.449624 -0.463661 9 6 0 -2.771782 0.489716 -0.268420 10 1 0 -3.260541 1.268967 0.298102 11 1 0 -3.463119 -0.180417 -0.759259 12 6 0 -0.512347 1.115305 0.498473 13 6 0 0.053063 2.319249 0.409802 14 1 0 0.742672 2.719881 1.137291 15 1 0 -0.175903 3.009281 -0.394473 16 6 0 -0.259424 0.052335 1.510192 17 1 0 0.016705 0.315541 2.528864 18 6 0 -0.759188 -0.775860 -1.013924 19 1 0 -0.288173 -0.742774 -1.983865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.451169 0.000000 3 O 1.447255 2.364725 0.000000 4 C 2.996810 2.397250 3.909701 0.000000 5 H 3.845058 3.070652 4.895503 1.087302 0.000000 6 C 3.060325 2.164579 3.524550 1.477490 2.207466 7 H 3.612234 2.372497 4.088567 2.208481 2.545488 8 C 3.208800 3.368495 3.177067 2.524776 3.534129 9 C 4.489080 4.514456 4.503372 3.073147 3.848481 10 H 5.092227 5.289371 5.176422 3.667237 4.333892 11 H 5.220825 5.014358 5.158034 3.560160 4.203213 12 C 2.468264 3.101364 2.826749 2.471924 3.451544 13 C 2.804640 3.896616 2.904353 3.727894 4.659945 14 H 3.008571 4.235151 3.362323 4.206549 5.012641 15 H 3.522501 4.642912 3.176825 4.584176 5.569535 16 C 2.400000 2.531653 3.386796 1.368954 2.154867 17 H 2.957280 3.204409 4.124991 2.099649 2.443884 18 C 2.808337 2.450556 2.728845 2.360160 3.339353 19 H 2.975551 2.730104 2.407189 3.355076 4.318148 6 7 8 9 10 6 C 0.000000 7 H 1.084616 0.000000 8 C 2.324106 3.371814 0.000000 9 C 2.992567 3.969531 1.333365 0.000000 10 H 3.913627 4.916484 2.125411 1.080308 0.000000 11 H 3.173022 3.960380 2.126807 1.080716 1.805482 12 C 2.926930 3.965529 1.501469 2.466684 2.759770 13 C 4.175650 5.174755 2.554968 3.433209 3.477865 14 H 4.869888 5.809983 3.541163 4.393295 4.339942 15 H 4.801886 5.805883 2.861577 3.619763 3.608787 16 C 2.449688 3.335618 2.340835 3.109133 3.457753 17 H 3.412109 4.181654 3.336823 3.953580 4.077458 18 C 1.350603 2.169434 1.512128 2.491585 3.487048 19 H 2.215492 2.704298 2.256232 3.260383 4.253169 11 12 13 14 15 11 H 0.000000 12 C 3.459456 0.000000 13 C 4.469740 1.333054 0.000000 14 H 5.449523 2.134906 1.079493 0.000000 15 H 4.594892 2.120776 1.084172 1.809374 0.000000 16 C 3.932969 1.489112 2.539175 2.873857 3.518275 17 H 4.813201 2.245442 2.916606 2.871299 3.979854 18 C 2.780405 2.434087 3.502350 4.370757 3.879592 19 H 3.449085 3.108812 3.901547 4.774331 4.076357 16 17 18 19 16 C 0.000000 17 H 1.087758 0.000000 18 C 2.703116 3.787415 0.000000 19 H 3.583499 4.645181 1.078765 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 1.683294 0.105846 0.133390 2 8 0 1.380106 -1.312557 0.087560 3 8 0 1.691281 0.638133 -1.212401 4 6 0 -0.776623 -1.283042 1.133722 5 1 0 -0.987976 -2.010901 1.913323 6 6 0 -0.708139 -1.762351 -0.262182 7 1 0 -0.401895 -2.787733 -0.438816 8 6 0 -1.421327 0.421523 -0.613650 9 6 0 -2.749992 0.412205 -0.502182 10 1 0 -3.299691 1.152442 0.060797 11 1 0 -3.385840 -0.259285 -1.061419 12 6 0 -0.565948 1.077644 0.431453 13 6 0 -0.037346 2.301396 0.424875 14 1 0 0.591033 2.694241 1.209806 15 1 0 -0.238519 3.015392 -0.365802 16 6 0 -0.341268 -0.016326 1.416441 17 1 0 -0.138979 0.214620 2.459974 18 6 0 -0.652553 -0.758541 -1.164073 19 1 0 -0.122762 -0.671962 -2.099787 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5784830 1.1510961 0.9366848 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 355.9883778808 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995966 0.028824 0.009063 0.084496 Ang= 10.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.915582054623E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 1.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.020600247 -0.017120574 -0.024451621 2 8 0.038674644 -0.010703539 0.011564886 3 8 0.009073753 0.016481316 -0.001046616 4 6 -0.001097158 -0.006938646 0.009217205 5 1 0.003573643 -0.001027226 0.000073711 6 6 0.004898802 -0.000482712 0.001104019 7 1 -0.001913182 -0.000852871 0.000063726 8 6 0.008889019 -0.005720054 0.009963876 9 6 -0.005045218 0.013215203 -0.017746872 10 1 -0.000071188 -0.000757028 0.001135008 11 1 -0.000045824 0.000064643 -0.000206871 12 6 0.000471910 -0.007227426 -0.005494164 13 6 -0.007172828 0.003553947 0.004917945 14 1 -0.000320453 0.000575111 0.000227148 15 1 0.000209030 -0.000182860 0.000131170 16 6 -0.031773009 0.003822283 0.028507473 17 1 0.001691059 0.007045127 -0.001807323 18 6 -0.031558173 0.012610517 -0.011245809 19 1 -0.009085076 -0.006355211 -0.004906892 ------------------------------------------------------------------- Cartesian Forces: Max 0.038674644 RMS 0.011707621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039728661 RMS 0.006540768 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 --- 0.00266 0.00710 0.00993 0.01158 0.01612 Eigenvalues --- 0.01708 0.01760 0.01905 0.01961 0.02240 Eigenvalues --- 0.02508 0.02540 0.03398 0.04133 0.04418 Eigenvalues --- 0.04571 0.05018 0.06057 0.07051 0.08057 Eigenvalues --- 0.08428 0.08621 0.08663 0.09465 0.10141 Eigenvalues --- 0.10584 0.10704 0.10871 0.11997 0.13977 Eigenvalues --- 0.16936 0.25633 0.26053 0.26711 0.26856 Eigenvalues --- 0.26912 0.27585 0.27927 0.28025 0.33808 Eigenvalues --- 0.34364 0.36945 0.38163 0.43777 0.52451 Eigenvalues --- 0.57851 0.65178 0.75005 0.764701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D32 D38 D36 D34 D33 1 0.36694 -0.28149 -0.26815 0.26354 0.25769 D51 D50 D37 D8 D6 1 -0.25268 -0.23618 -0.21832 -0.20300 -0.18200 RFO step: Lambda0=1.355969476D-02 Lambda=-2.58805977D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.708 Iteration 1 RMS(Cart)= 0.10140066 RMS(Int)= 0.02859485 Iteration 2 RMS(Cart)= 0.03000600 RMS(Int)= 0.00409770 Iteration 3 RMS(Cart)= 0.00169437 RMS(Int)= 0.00370132 Iteration 4 RMS(Cart)= 0.00000252 RMS(Int)= 0.00370132 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00370132 Iteration 1 RMS(Cart)= 0.00013931 RMS(Int)= 0.00004715 Iteration 2 RMS(Cart)= 0.00001719 RMS(Int)= 0.00005004 Iteration 3 RMS(Cart)= 0.00000323 RMS(Int)= 0.00005112 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00005134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74231 0.00282 0.00000 -0.00741 -0.00569 2.73662 R2 2.73492 0.00607 0.00000 -0.00958 -0.00958 2.72533 R3 4.53534 0.03973 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.03623 0.00000 0.00000 0.00000 4.63088 R5 2.05470 0.00010 0.00000 -0.00354 -0.00354 2.05116 R6 2.79205 0.00574 0.00000 0.02785 0.02695 2.81900 R7 2.58695 0.00486 0.00000 0.00296 0.00175 2.58870 R8 2.04963 0.00035 0.00000 0.00264 0.00264 2.05226 R9 2.55227 0.00740 0.00000 0.01699 0.01751 2.56978 R10 2.51969 0.00302 0.00000 0.00134 0.00134 2.52103 R11 2.83737 0.00136 0.00000 -0.02034 -0.01922 2.81814 R12 2.85751 0.00201 0.00000 -0.00957 -0.00985 2.84765 R13 2.04149 0.00008 0.00000 -0.00028 -0.00028 2.04121 R14 2.04226 0.00008 0.00000 0.00003 0.00003 2.04229 R15 2.51911 0.00012 0.00000 -0.00294 -0.00294 2.51616 R16 2.81401 0.00521 0.00000 0.01239 0.01426 2.82828 R17 2.03995 0.00016 0.00000 0.00158 0.00158 2.04152 R18 2.04879 -0.00026 0.00000 0.00081 0.00081 2.04960 R19 2.05556 0.00044 0.00000 -0.00045 -0.00045 2.05511 R20 2.03857 0.00025 0.00000 -0.00384 -0.00384 2.03473 A1 1.90845 0.00951 0.00000 0.17775 0.16195 2.07040 A2 1.36013 0.00049 0.00000 0.12523 0.11838 1.47850 A3 2.11824 0.00426 0.00000 0.08722 0.06303 2.18126 A4 1.53925 -0.00112 0.00000 -0.01826 -0.01849 1.52075 A5 2.05925 0.00102 0.00000 0.00699 0.00724 2.06648 A6 2.13313 0.00056 0.00000 0.01584 0.01647 2.14960 A7 2.07209 -0.00135 0.00000 -0.01448 -0.01642 2.05567 A8 2.06421 -0.00052 0.00000 -0.00494 -0.00613 2.05808 A9 1.97327 0.00247 0.00000 0.00799 0.00963 1.98290 A10 2.19232 -0.00136 0.00000 -0.00857 -0.00956 2.18276 A11 2.10895 -0.00069 0.00000 -0.00395 -0.00410 2.10485 A12 2.13127 0.00150 0.00000 0.00907 0.00840 2.13968 A13 1.88048 0.00083 0.00000 -0.03670 -0.03812 1.84236 A14 2.14816 0.00033 0.00000 -0.00016 -0.00018 2.14798 A15 2.15001 -0.00015 0.00000 -0.00250 -0.00252 2.14749 A16 1.97799 -0.00008 0.00000 0.00111 0.00108 1.97907 A17 2.24417 -0.00258 0.00000 -0.00538 -0.00680 2.23737 A18 1.79809 0.00519 0.00000 0.00243 0.00074 1.79883 A19 2.23679 -0.00254 0.00000 -0.00592 -0.00769 2.22910 A20 2.16677 0.00041 0.00000 0.00862 0.00852 2.17529 A21 2.13481 -0.00015 0.00000 -0.00242 -0.00251 2.13230 A22 1.98083 -0.00027 0.00000 -0.00716 -0.00726 1.97357 A23 1.77723 -0.00129 0.00000 -0.07194 -0.07094 1.70628 A24 1.30390 0.00193 0.00000 0.00764 0.00536 1.30926 A25 1.92323 -0.00163 0.00000 0.06151 0.06356 1.98679 A26 2.08885 -0.00119 0.00000 0.00424 0.00335 2.09220 A27 2.04174 0.00198 0.00000 0.03026 0.03077 2.07251 A28 2.10209 -0.00062 0.00000 -0.03612 -0.03554 2.06655 A29 1.07588 0.00209 0.00000 -0.03509 -0.03413 1.04175 A30 1.99569 0.00209 0.00000 0.07748 0.07265 2.06834 A31 1.62463 -0.00268 0.00000 -0.05587 -0.05375 1.57088 A32 1.89233 0.00115 0.00000 0.00143 0.00070 1.89303 A33 2.29039 -0.00177 0.00000 -0.01092 -0.01330 2.27709 A34 2.09761 0.00075 0.00000 0.00668 0.00901 2.10662 D1 -0.95715 -0.01017 0.00000 -0.17101 -0.18933 -1.14648 D2 1.12464 -0.00597 0.00000 -0.05167 -0.05012 1.07452 D3 -0.21775 -0.00112 0.00000 0.10448 0.10255 -0.11520 D4 -2.27472 -0.00031 0.00000 0.08508 0.08360 -2.19112 D5 1.96071 -0.00037 0.00000 0.12895 0.12700 2.08771 D6 1.62269 0.01009 0.00000 0.38002 0.38260 2.00529 D7 -0.43428 0.01089 0.00000 0.36061 0.36365 -0.07063 D8 -2.48204 0.01083 0.00000 0.40449 0.40705 -2.07499 D9 -2.48927 0.00094 0.00000 0.12181 0.11926 -2.37002 D10 -0.76795 0.00210 0.00000 0.07336 0.06882 -0.69913 D11 1.41794 0.00220 0.00000 0.07794 0.07373 1.49167 D12 -0.49746 0.00193 0.00000 -0.05177 -0.05139 -0.54885 D13 2.96965 0.00041 0.00000 -0.03394 -0.03224 2.93740 D14 2.44215 0.00322 0.00000 -0.00541 -0.00607 2.43608 D15 -0.37393 0.00170 0.00000 0.01243 0.01307 -0.36086 D16 2.17744 -0.00256 0.00000 -0.01045 -0.00805 2.16940 D17 -2.72692 -0.00114 0.00000 -0.04003 -0.04059 -2.76751 D18 0.08030 -0.00068 0.00000 -0.05216 -0.05207 0.02823 D19 -0.75319 -0.00394 0.00000 -0.05759 -0.05431 -0.80750 D20 0.62563 -0.00253 0.00000 -0.08717 -0.08685 0.53878 D21 -2.85033 -0.00207 0.00000 -0.09931 -0.09833 -2.94866 D22 1.34063 0.00307 0.00000 0.09175 0.08795 1.42858 D23 -0.54952 0.00083 0.00000 0.00940 0.00922 -0.54030 D24 2.50897 0.00284 0.00000 -0.03088 -0.03160 2.47737 D25 -1.44720 0.00115 0.00000 0.10997 0.10754 -1.33966 D26 2.94583 -0.00108 0.00000 0.02762 0.02881 2.97464 D27 -0.27886 0.00092 0.00000 -0.01265 -0.01201 -0.29087 D28 0.43641 -0.00278 0.00000 0.03938 0.04034 0.47675 D29 -2.84077 -0.00179 0.00000 0.02464 0.02560 -2.81517 D30 2.92402 0.00046 0.00000 -0.03046 -0.03142 2.89260 D31 -0.35316 0.00145 0.00000 -0.04520 -0.04615 -0.39931 D32 -1.69375 0.00731 0.00000 -0.23064 -0.23004 -1.92380 D33 1.54022 0.00659 0.00000 -0.13165 -0.13054 1.40967 D34 2.01948 0.00415 0.00000 -0.18325 -0.18242 1.83705 D35 -1.02974 0.00344 0.00000 -0.08425 -0.08292 -1.11266 D36 -2.38874 -0.01140 0.00000 0.09971 0.10063 -2.28811 D37 -1.22811 -0.00833 0.00000 0.07416 0.07274 -1.15537 D38 1.98576 -0.00993 0.00000 0.11014 0.11004 2.09580 D39 0.17234 -0.00907 0.00000 0.04611 0.04636 0.21870 D40 1.33297 -0.00600 0.00000 0.02055 0.01847 1.35144 D41 -1.73634 -0.00760 0.00000 0.05654 0.05577 -1.68057 D42 -3.11460 -0.00112 0.00000 0.04619 0.04628 -3.06832 D43 0.07204 -0.00077 0.00000 0.07415 0.07423 0.14627 D44 -0.08755 0.00014 0.00000 -0.07615 -0.07623 -0.16378 D45 3.09908 0.00049 0.00000 -0.04819 -0.04828 3.05081 D46 1.77452 -0.00143 0.00000 0.02843 0.02843 1.80295 D47 0.11487 -0.00124 0.00000 0.10955 0.10979 0.22466 D48 -2.68064 -0.00221 0.00000 0.10893 0.10839 -2.57226 D49 -1.27523 -0.00213 0.00000 0.12681 0.12722 -1.14801 D50 -2.93489 -0.00194 0.00000 0.20793 0.20858 -2.72631 D51 0.55279 -0.00292 0.00000 0.20731 0.20718 0.75997 Item Value Threshold Converged? Maximum Force 0.011314 0.000450 NO RMS Force 0.003674 0.000300 NO Maximum Displacement 0.449798 0.001800 NO RMS Displacement 0.121169 0.001200 NO Predicted change in Energy=-5.659336D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.630117 -0.004375 0.156389 2 8 0 1.317764 -1.411931 0.020802 3 8 0 1.837877 0.775495 -1.038823 4 6 0 -0.767889 -1.209423 1.306240 5 1 0 -0.955137 -1.917476 2.107334 6 6 0 -0.776933 -1.709443 -0.099186 7 1 0 -0.452684 -2.730418 -0.277769 8 6 0 -1.517317 0.467948 -0.457993 9 6 0 -2.821819 0.440967 -0.179972 10 1 0 -3.310565 1.188480 0.427564 11 1 0 -3.509900 -0.248683 -0.647849 12 6 0 -0.555296 1.119855 0.476618 13 6 0 0.130370 2.247191 0.298123 14 1 0 0.863830 2.635771 0.989607 15 1 0 -0.050086 2.905600 -0.544664 16 6 0 -0.340018 0.073439 1.524787 17 1 0 -0.152968 0.395478 2.546550 18 6 0 -0.784531 -0.718073 -1.029979 19 1 0 -0.286178 -0.649505 -1.981975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.448159 0.000000 3 O 1.442183 2.485590 0.000000 4 C 2.919714 2.458314 4.028552 0.000000 5 H 3.761606 3.126542 4.995130 1.085428 0.000000 6 C 2.960823 2.119119 3.727609 1.491752 2.223458 7 H 3.458015 2.227564 4.256443 2.218528 2.569445 8 C 3.241434 3.435240 3.418958 2.547103 3.547844 9 C 4.486781 4.539789 4.749979 3.025101 3.778693 10 H 5.089870 5.324380 5.369106 3.603777 4.244600 11 H 5.208287 5.010646 5.458985 3.501443 4.111291 12 C 2.478401 3.182148 2.853493 2.481734 3.470517 13 C 2.709036 3.856940 2.620857 3.710976 4.668620 14 H 2.872598 4.186709 2.919576 4.189066 5.028917 15 H 3.432567 4.564192 2.888935 4.568862 5.578017 16 C 2.400000 2.686362 3.436307 1.369880 2.163672 17 H 3.008678 3.436449 4.118589 2.119482 2.487195 18 C 2.783408 2.450556 3.017921 2.387388 3.363095 19 H 2.942954 2.676759 2.726127 3.370149 4.333324 6 7 8 9 10 6 C 0.000000 7 H 1.086011 0.000000 8 C 2.327647 3.375718 0.000000 9 C 2.968560 3.959804 1.334072 0.000000 10 H 3.885192 4.901300 2.125821 1.080161 0.000000 11 H 3.147055 3.955065 2.126027 1.080731 1.806013 12 C 2.895791 3.924823 1.491297 2.455428 2.756560 13 C 4.078726 5.044621 2.540136 3.493772 3.602452 14 H 4.770583 5.668813 3.530561 4.446244 4.453775 15 H 4.693121 5.656680 2.846476 3.726919 3.811096 16 C 2.450888 3.335194 2.339463 3.033251 3.357285 17 H 3.438015 4.223486 3.300603 3.815594 3.884504 18 C 1.359871 2.173816 1.506913 2.493276 3.484282 19 H 2.215672 2.694855 2.255421 3.296334 4.281470 11 12 13 14 15 11 H 0.000000 12 C 3.444852 0.000000 13 C 4.513957 1.331497 0.000000 14 H 5.489157 2.138942 1.080327 0.000000 15 H 4.682997 2.118287 1.084601 1.806112 0.000000 16 C 3.856456 1.496659 2.539914 2.881182 3.519634 17 H 4.678474 2.229621 2.926524 2.911505 3.983329 18 C 2.791771 2.387543 3.375453 4.247833 3.729068 19 H 3.511828 3.041010 3.709879 4.576664 3.841923 16 17 18 19 16 C 0.000000 17 H 1.087519 0.000000 18 C 2.711256 3.798740 0.000000 19 H 3.580911 4.649437 1.076733 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 1.632984 -0.073993 0.177549 2 8 0 1.287675 -1.458975 -0.066895 3 8 0 1.949020 0.768551 -0.949453 4 6 0 -0.876656 -1.260837 1.081896 5 1 0 -1.142061 -2.008758 1.822387 6 6 0 -0.801425 -1.674794 -0.349294 7 1 0 -0.497040 -2.693962 -0.568531 8 6 0 -1.446826 0.544952 -0.621561 9 6 0 -2.767973 0.547246 -0.436324 10 1 0 -3.275247 1.273609 0.181590 11 1 0 -3.442117 -0.088360 -0.992667 12 6 0 -0.533842 1.105190 0.416013 13 6 0 0.197280 2.216378 0.355958 14 1 0 0.891496 2.536599 1.119260 15 1 0 0.097507 2.930230 -0.454486 16 6 0 -0.425916 -0.009304 1.409112 17 1 0 -0.301959 0.243912 2.459451 18 6 0 -0.712321 -0.629584 -1.214652 19 1 0 -0.145806 -0.521471 -2.123896 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6291108 1.1396669 0.9122363 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 355.4303529404 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999119 -0.022435 0.011149 0.033658 Ang= -4.81 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) = 0.904189277518E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 1.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.031916764 -0.011908495 -0.017595206 2 8 0.035308907 0.000474130 0.002371097 3 8 0.006130926 -0.000032070 0.004177683 4 6 -0.002560493 -0.000113216 0.000939704 5 1 0.004054081 -0.000536807 -0.000433085 6 6 0.005633272 0.007346989 0.000722449 7 1 -0.003664161 -0.001597408 0.000080074 8 6 0.006728307 -0.009333475 0.011517205 9 6 -0.008331993 0.013880296 -0.019984246 10 1 0.000066168 -0.000766774 0.001175236 11 1 -0.000216757 0.000058788 -0.000148564 12 6 0.004054551 -0.006532165 -0.002290738 13 6 -0.011367324 0.010943103 0.008233002 14 1 0.000181383 0.000373124 0.000177642 15 1 0.000663050 -0.000035523 -0.000550630 16 6 -0.030282972 -0.001007056 0.023029561 17 1 0.003188900 0.003803845 -0.001625641 18 6 -0.031172187 0.002150143 -0.003973404 19 1 -0.010330423 -0.007167429 -0.005822137 ------------------------------------------------------------------- Cartesian Forces: Max 0.035308907 RMS 0.010982182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041768359 RMS 0.006737456 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 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 --- 0.00191 0.00739 0.01012 0.01133 0.01633 Eigenvalues --- 0.01709 0.01761 0.01914 0.01958 0.02240 Eigenvalues --- 0.02491 0.02605 0.03504 0.04389 0.04513 Eigenvalues --- 0.04590 0.05203 0.06090 0.06983 0.08045 Eigenvalues --- 0.08362 0.08609 0.08653 0.09153 0.10049 Eigenvalues --- 0.10645 0.10691 0.10871 0.11923 0.13706 Eigenvalues --- 0.16576 0.25632 0.26037 0.26658 0.26855 Eigenvalues --- 0.26912 0.27594 0.27927 0.28025 0.33378 Eigenvalues --- 0.34553 0.36492 0.38223 0.44262 0.52534 Eigenvalues --- 0.57842 0.65299 0.74983 0.765291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D7 D8 D3 D4 1 0.35379 0.33695 0.33516 0.29106 0.27422 D5 D9 D11 D19 D10 1 0.27243 0.21929 0.18125 -0.17809 0.16590 RFO step: Lambda0=1.322827653D-02 Lambda=-2.71603675D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.772 Iteration 1 RMS(Cart)= 0.13880835 RMS(Int)= 0.01514504 Iteration 2 RMS(Cart)= 0.01976904 RMS(Int)= 0.00311536 Iteration 3 RMS(Cart)= 0.00026853 RMS(Int)= 0.00310693 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00310693 Iteration 1 RMS(Cart)= 0.00015157 RMS(Int)= 0.00003613 Iteration 2 RMS(Cart)= 0.00001214 RMS(Int)= 0.00003743 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00003765 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00003766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73662 -0.00552 0.00000 -0.01233 -0.01180 2.72482 R2 2.72533 -0.00260 0.00000 0.00246 0.00246 2.72779 R3 4.53534 0.04177 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.03608 0.00000 0.00000 0.00000 4.63088 R5 2.05116 -0.00067 0.00000 0.00101 0.00101 2.05217 R6 2.81900 -0.00027 0.00000 -0.01340 -0.01133 2.80767 R7 2.58870 -0.00032 0.00000 0.00012 0.00014 2.58884 R8 2.05226 0.00039 0.00000 -0.00152 -0.00152 2.05075 R9 2.56978 -0.00273 0.00000 -0.00921 -0.00741 2.56237 R10 2.52103 0.00408 0.00000 -0.00048 -0.00048 2.52055 R11 2.81814 0.00826 0.00000 0.01758 0.01727 2.83541 R12 2.84765 0.00457 0.00000 0.00844 0.00804 2.85570 R13 2.04121 0.00010 0.00000 -0.00005 -0.00005 2.04115 R14 2.04229 0.00016 0.00000 0.00067 0.00067 2.04296 R15 2.51616 0.00308 0.00000 0.00498 0.00498 2.52114 R16 2.82828 0.00481 0.00000 -0.01331 -0.01359 2.81468 R17 2.04152 0.00037 0.00000 0.00041 0.00041 2.04193 R18 2.04960 0.00030 0.00000 -0.00111 -0.00111 2.04848 R19 2.05511 0.00015 0.00000 0.00060 0.00060 2.05571 R20 2.03473 -0.00009 0.00000 0.00636 0.00636 2.04109 A1 2.07040 -0.00029 0.00000 -0.01020 0.00167 2.07206 A2 1.47850 -0.00148 0.00000 -0.11286 -0.11916 1.35935 A3 2.18126 0.00194 0.00000 0.14580 0.13912 2.32039 A4 1.52075 0.00821 0.00000 -0.07088 -0.07212 1.44864 A5 2.06648 -0.00145 0.00000 -0.00201 -0.00047 2.06601 A6 2.14960 -0.00203 0.00000 -0.01187 -0.01024 2.13937 A7 2.05567 0.00365 0.00000 0.01001 0.00634 2.06201 A8 2.05808 -0.00104 0.00000 0.00158 0.00138 2.05947 A9 1.98290 0.00219 0.00000 0.00339 0.00288 1.98577 A10 2.18276 -0.00033 0.00000 0.00128 0.00154 2.18430 A11 2.10485 0.00107 0.00000 -0.00119 0.00204 2.10688 A12 2.13968 -0.00113 0.00000 -0.00897 -0.00721 2.13247 A13 1.84236 0.00235 0.00000 0.04906 0.04229 1.88466 A14 2.14798 0.00020 0.00000 0.00376 0.00371 2.15169 A15 2.14749 0.00007 0.00000 -0.00099 -0.00104 2.14645 A16 1.97907 -0.00015 0.00000 -0.00059 -0.00064 1.97844 A17 2.23737 -0.00068 0.00000 -0.00884 -0.01071 2.22666 A18 1.79883 0.00134 0.00000 0.03344 0.03160 1.83043 A19 2.22910 -0.00032 0.00000 -0.00541 -0.00698 2.22212 A20 2.17529 0.00012 0.00000 -0.00438 -0.00438 2.17092 A21 2.13230 0.00023 0.00000 0.00228 0.00228 2.13458 A22 1.97357 -0.00032 0.00000 0.00192 0.00192 1.97549 A23 1.70628 -0.00376 0.00000 0.07932 0.07329 1.77958 A24 1.30926 0.01001 0.00000 -0.08674 -0.08573 1.22353 A25 1.98679 -0.00388 0.00000 -0.03807 -0.03293 1.95387 A26 2.09220 -0.00246 0.00000 0.00345 0.00261 2.09481 A27 2.07251 0.00236 0.00000 -0.02419 -0.02225 2.05025 A28 2.06655 -0.00078 0.00000 0.03631 0.03443 2.10098 A29 1.04175 0.00198 0.00000 0.05138 0.05434 1.09609 A30 2.06834 0.00126 0.00000 -0.08460 -0.09139 1.97695 A31 1.57088 -0.00120 0.00000 0.08167 0.08654 1.65742 A32 1.89303 -0.00027 0.00000 0.02636 0.02667 1.91970 A33 2.27709 -0.00093 0.00000 0.01337 0.00999 2.28708 A34 2.10662 0.00154 0.00000 -0.03009 -0.03069 2.07594 D1 -1.14648 -0.01066 0.00000 0.00984 0.00194 -1.14454 D2 1.07452 -0.00937 0.00000 0.10907 0.09541 1.16993 D3 -0.11520 0.00364 0.00000 -0.21822 -0.21652 -0.33172 D4 -2.19112 0.00524 0.00000 -0.20283 -0.19758 -2.38870 D5 2.08771 0.00211 0.00000 -0.21463 -0.21291 1.87480 D6 2.00529 0.00276 0.00000 -0.27062 -0.27506 1.73023 D7 -0.07063 0.00436 0.00000 -0.25523 -0.25612 -0.32675 D8 -2.07499 0.00124 0.00000 -0.26702 -0.27144 -2.34643 D9 -2.37002 0.00214 0.00000 -0.15532 -0.14731 -2.51732 D10 -0.69913 0.00210 0.00000 -0.05207 -0.04870 -0.74783 D11 1.49167 0.00364 0.00000 -0.06655 -0.06692 1.42476 D12 -0.54885 0.00164 0.00000 0.03809 0.03801 -0.51083 D13 2.93740 -0.00058 0.00000 0.02044 0.02109 2.95850 D14 2.43608 0.00258 0.00000 0.01065 0.00964 2.44572 D15 -0.36086 0.00035 0.00000 -0.00699 -0.00728 -0.36813 D16 2.16940 -0.00720 0.00000 0.09656 0.09842 2.26782 D17 -2.76751 0.00223 0.00000 0.04082 0.03981 -2.72770 D18 0.02823 -0.00077 0.00000 0.09799 0.09743 0.12566 D19 -0.80750 -0.00827 0.00000 0.12432 0.12703 -0.68047 D20 0.53878 0.00115 0.00000 0.06858 0.06842 0.60720 D21 -2.94866 -0.00185 0.00000 0.12575 0.12604 -2.82263 D22 1.42858 0.00136 0.00000 -0.09589 -0.09881 1.32977 D23 -0.54030 -0.00046 0.00000 0.00964 0.00951 -0.53079 D24 2.47737 0.00294 0.00000 0.09984 0.09917 2.57654 D25 -1.33966 -0.00094 0.00000 -0.11512 -0.11713 -1.45679 D26 2.97464 -0.00277 0.00000 -0.00959 -0.00881 2.96583 D27 -0.29087 0.00064 0.00000 0.08061 0.08084 -0.21002 D28 0.47675 -0.00351 0.00000 -0.05136 -0.05006 0.42668 D29 -2.81517 -0.00246 0.00000 -0.03258 -0.03128 -2.84645 D30 2.89260 0.00111 0.00000 0.03044 0.02913 2.92174 D31 -0.39931 0.00216 0.00000 0.04921 0.04791 -0.35140 D32 -1.92380 0.01025 0.00000 0.27938 0.28013 -1.64366 D33 1.40967 0.00845 0.00000 0.17735 0.17908 1.58875 D34 1.83705 0.00752 0.00000 0.22749 0.22664 2.06369 D35 -1.11266 0.00572 0.00000 0.12546 0.12558 -0.98708 D36 -2.28811 -0.01075 0.00000 -0.19665 -0.19390 -2.48201 D37 -1.15537 -0.00846 0.00000 -0.13587 -0.13809 -1.29345 D38 2.09580 -0.01129 0.00000 -0.21876 -0.21813 1.87767 D39 0.21870 -0.00693 0.00000 -0.13933 -0.13493 0.08377 D40 1.35144 -0.00464 0.00000 -0.07855 -0.07912 1.27233 D41 -1.68057 -0.00746 0.00000 -0.16145 -0.15917 -1.83974 D42 -3.06832 -0.00130 0.00000 -0.06743 -0.06586 -3.13418 D43 0.14627 -0.00186 0.00000 -0.06427 -0.06270 0.08357 D44 -0.16378 0.00107 0.00000 0.06233 0.06075 -0.10303 D45 3.05081 0.00051 0.00000 0.06549 0.06392 3.11472 D46 1.80295 -0.00206 0.00000 -0.07491 -0.07955 1.72340 D47 0.22466 -0.00399 0.00000 -0.11817 -0.11749 0.10716 D48 -2.57226 -0.00162 0.00000 -0.16332 -0.16550 -2.73776 D49 -1.14801 -0.00379 0.00000 -0.17572 -0.17968 -1.32769 D50 -2.72631 -0.00572 0.00000 -0.21899 -0.21762 -2.94393 D51 0.75997 -0.00335 0.00000 -0.26413 -0.26562 0.49434 Item Value Threshold Converged? Maximum Force 0.011032 0.000450 NO RMS Force 0.003844 0.000300 NO Maximum Displacement 0.593399 0.001800 NO RMS Displacement 0.152021 0.001200 NO Predicted change in Energy=-7.782611D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.560987 0.107444 -0.022523 2 8 0 1.352289 -1.311373 0.127542 3 8 0 1.689641 0.652756 -1.352836 4 6 0 -0.737536 -1.240217 1.355999 5 1 0 -0.917252 -1.925197 2.179296 6 6 0 -0.784885 -1.773992 -0.029756 7 1 0 -0.514477 -2.813469 -0.184822 8 6 0 -1.439091 0.440302 -0.468113 9 6 0 -2.761726 0.533856 -0.323345 10 1 0 -3.243321 1.332144 0.222081 11 1 0 -3.457410 -0.113916 -0.838288 12 6 0 -0.512434 1.081783 0.522398 13 6 0 0.050466 2.288962 0.446449 14 1 0 0.718502 2.698666 1.190386 15 1 0 -0.180199 2.986576 -0.350551 16 6 0 -0.255786 0.028427 1.543712 17 1 0 0.060972 0.301442 2.547962 18 6 0 -0.772819 -0.813126 -0.986411 19 1 0 -0.357286 -0.810171 -1.983376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441913 0.000000 3 O 1.443485 2.482565 0.000000 4 C 2.999953 2.425188 4.100283 0.000000 5 H 3.888612 3.120463 5.090942 1.085962 0.000000 6 C 3.007153 2.192321 3.709842 1.485757 2.218174 7 H 3.586868 2.416336 4.270493 2.213369 2.557403 8 C 3.051199 3.348877 3.258349 2.577539 3.588409 9 C 4.354098 4.531368 4.570412 3.172520 3.963867 10 H 4.963979 5.302523 5.222648 3.765869 4.455508 11 H 5.089084 5.049746 5.229214 3.671671 4.340387 12 C 2.354856 3.059460 2.923987 2.477347 3.457039 13 C 2.694555 3.841725 2.932830 3.728717 4.658151 14 H 2.982510 4.196634 3.405413 4.202651 5.003373 15 H 3.380641 4.587969 3.153981 4.592245 5.573947 16 C 2.400000 2.527154 3.544639 1.369955 2.158275 17 H 2.982461 3.182311 4.241722 2.105968 2.459828 18 C 2.687597 2.450556 2.889081 2.381288 3.358461 19 H 2.892530 2.762214 2.593771 3.388356 4.345651 6 7 8 9 10 6 C 0.000000 7 H 1.085208 0.000000 8 C 2.350158 3.394435 0.000000 9 C 3.052911 4.034092 1.333819 0.000000 10 H 3.969309 4.979785 2.127673 1.080132 0.000000 11 H 3.248379 4.046660 2.125511 1.081087 1.805909 12 C 2.921396 3.958932 1.500434 2.464715 2.758734 13 C 4.175186 5.172278 2.544160 3.403146 3.437277 14 H 4.873766 5.813352 3.536387 4.369184 4.301283 15 H 4.809529 5.812033 2.842911 3.561019 3.528140 16 C 2.450401 3.336333 2.370083 3.165612 3.517350 17 H 3.415777 4.183529 3.371376 4.033118 4.170181 18 C 1.355949 2.170404 1.511169 2.491941 3.487981 19 H 2.220005 2.696796 2.242767 3.216122 4.216959 11 12 13 14 15 11 H 0.000000 12 C 3.457462 0.000000 13 C 4.441797 1.334131 0.000000 14 H 5.428109 2.139094 1.080542 0.000000 15 H 4.537736 2.121475 1.084011 1.806942 0.000000 16 C 3.993067 1.489466 2.531362 2.864307 3.513487 17 H 4.900838 2.245136 2.892525 2.832321 3.958470 18 C 2.778104 2.436182 3.514802 4.392626 3.897852 19 H 3.377390 3.143638 3.959158 4.852012 4.136757 16 17 18 19 16 C 0.000000 17 H 1.087837 0.000000 18 C 2.716073 3.798586 0.000000 19 H 3.626830 4.684404 1.080100 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 1.583270 0.049391 0.093225 2 8 0 1.328830 -1.369874 0.100922 3 8 0 1.863897 0.696971 -1.165956 4 6 0 -0.877198 -1.334985 1.107780 5 1 0 -1.157993 -2.078874 1.847439 6 6 0 -0.789317 -1.752504 -0.315396 7 1 0 -0.526858 -2.783701 -0.528522 8 6 0 -1.344791 0.509111 -0.631294 9 6 0 -2.672951 0.631025 -0.617027 10 1 0 -3.191955 1.396642 -0.059218 11 1 0 -3.324258 0.048917 -1.253973 12 6 0 -0.514327 1.039173 0.500371 13 6 0 0.079761 2.230726 0.585028 14 1 0 0.674134 2.557877 1.426018 15 1 0 -0.049927 2.997627 -0.170038 16 6 0 -0.390340 -0.101174 1.450500 17 1 0 -0.175730 0.079374 2.501564 18 6 0 -0.655034 -0.717786 -1.181378 19 1 0 -0.136367 -0.646422 -2.126104 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5412144 1.1583948 0.9450089 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 355.0631698551 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.001296 0.002314 -0.009569 Ang= -1.14 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) = 0.840523387868E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 1.0024 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 0.042829627 -0.010732779 -0.024618417 2 8 0.034730090 -0.003158285 0.001168692 3 8 0.002630602 0.003831568 0.005271043 4 6 -0.000279708 -0.000721781 0.003103927 5 1 0.004228845 -0.001168586 -0.000510170 6 6 0.003716168 0.007903697 -0.001374361 7 1 -0.002281012 -0.000407031 0.000273741 8 6 0.006253597 -0.011683174 0.014332866 9 6 -0.002484070 0.012081973 -0.017622802 10 1 -0.000024215 -0.000601314 0.001137266 11 1 -0.000174730 0.000068965 -0.000217146 12 6 -0.000009252 -0.006318828 -0.004171312 13 6 -0.009723533 0.008476041 0.006161188 14 1 0.000339744 -0.000102874 0.000046338 15 1 0.000543774 0.000055074 -0.000675254 16 6 -0.038064370 -0.003217217 0.029397339 17 1 0.000868387 0.006581141 -0.001754253 18 6 -0.034249809 0.006368797 -0.007020590 19 1 -0.008850135 -0.007255387 -0.002928095 ------------------------------------------------------------------- Cartesian Forces: Max 0.042829627 RMS 0.012437188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049240475 RMS 0.007124582 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 40 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 --- 0.00211 0.00559 0.00988 0.01177 0.01654 Eigenvalues --- 0.01706 0.01800 0.01948 0.01963 0.02238 Eigenvalues --- 0.02508 0.02901 0.03670 0.04407 0.04542 Eigenvalues --- 0.04587 0.05519 0.06058 0.07323 0.08125 Eigenvalues --- 0.08535 0.08651 0.08916 0.09569 0.10159 Eigenvalues --- 0.10622 0.10708 0.10873 0.12060 0.14198 Eigenvalues --- 0.16998 0.25666 0.26056 0.26728 0.26856 Eigenvalues --- 0.26912 0.27601 0.27927 0.28027 0.34050 Eigenvalues --- 0.34622 0.37008 0.38129 0.43364 0.52572 Eigenvalues --- 0.58042 0.65265 0.75031 0.765401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D38 D11 1 0.33886 0.32781 0.32217 -0.25571 0.22579 D10 D36 D37 D3 D9 1 0.21051 -0.20828 -0.20361 0.19617 0.19013 RFO step: Lambda0=2.905826055D-02 Lambda=-7.35034740D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08891209 RMS(Int)= 0.04768330 Iteration 2 RMS(Cart)= 0.04236249 RMS(Int)= 0.01038122 Iteration 3 RMS(Cart)= 0.00848279 RMS(Int)= 0.00486912 Iteration 4 RMS(Cart)= 0.00020516 RMS(Int)= 0.00486486 Iteration 5 RMS(Cart)= 0.00000129 RMS(Int)= 0.00486486 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00486486 Iteration 1 RMS(Cart)= 0.00093239 RMS(Int)= 0.00027102 Iteration 2 RMS(Cart)= 0.00010233 RMS(Int)= 0.00028447 Iteration 3 RMS(Cart)= 0.00001238 RMS(Int)= 0.00028787 Iteration 4 RMS(Cart)= 0.00000174 RMS(Int)= 0.00028835 Iteration 5 RMS(Cart)= 0.00000028 RMS(Int)= 0.00028842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72482 -0.00303 0.00000 0.00817 0.01292 2.73774 R2 2.72779 -0.00318 0.00000 0.02096 0.02096 2.74875 R3 4.53534 0.04924 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.03765 0.00000 0.00000 0.00000 4.63088 R5 2.05217 -0.00035 0.00000 -0.00013 -0.00013 2.05204 R6 2.80767 0.00074 0.00000 -0.00447 -0.00005 2.80763 R7 2.58884 -0.00095 0.00000 0.00816 0.00874 2.59758 R8 2.05075 -0.00022 0.00000 -0.00624 -0.00624 2.04451 R9 2.56237 -0.00386 0.00000 -0.00555 -0.00186 2.56051 R10 2.52055 0.00166 0.00000 -0.00060 -0.00060 2.51995 R11 2.83541 0.00242 0.00000 0.00516 0.00884 2.84425 R12 2.85570 0.00023 0.00000 0.00534 0.00533 2.86102 R13 2.04115 0.00014 0.00000 0.00003 0.00003 2.04118 R14 2.04296 0.00017 0.00000 0.00092 0.00092 2.04388 R15 2.52114 0.00358 0.00000 0.00386 0.00386 2.52500 R16 2.81468 0.00364 0.00000 0.00348 0.00802 2.82270 R17 2.04193 0.00020 0.00000 0.00017 0.00017 2.04209 R18 2.04848 0.00042 0.00000 -0.00030 -0.00030 2.04819 R19 2.05571 0.00029 0.00000 0.00048 0.00048 2.05619 R20 2.04109 -0.00072 0.00000 0.00453 0.00453 2.04563 A1 2.07206 -0.00063 0.00000 -0.07076 -0.07177 2.00029 A2 1.35935 0.00080 0.00000 -0.16814 -0.17990 1.17945 A3 2.32039 -0.00469 0.00000 0.00399 -0.02312 2.29727 A4 1.44864 0.00758 0.00000 -0.10882 -0.11062 1.33801 A5 2.06601 -0.00103 0.00000 0.00001 -0.00116 2.06485 A6 2.13937 -0.00133 0.00000 -0.00624 -0.00825 2.13112 A7 2.06201 0.00270 0.00000 -0.01437 -0.01848 2.04353 A8 2.05947 -0.00043 0.00000 0.01562 0.01343 2.07290 A9 1.98577 0.00217 0.00000 -0.02586 -0.02313 1.96265 A10 2.18430 -0.00076 0.00000 0.01492 0.01434 2.19864 A11 2.10688 -0.00092 0.00000 0.00904 0.00998 2.11686 A12 2.13247 -0.00095 0.00000 0.01566 0.01860 2.15107 A13 1.88466 0.00380 0.00000 -0.02877 -0.03269 1.85196 A14 2.15169 0.00003 0.00000 0.00243 0.00243 2.15412 A15 2.14645 0.00010 0.00000 -0.00238 -0.00238 2.14406 A16 1.97844 -0.00004 0.00000 0.00004 0.00004 1.97847 A17 2.22666 -0.00144 0.00000 0.01792 0.01650 2.24316 A18 1.83043 0.00073 0.00000 -0.02512 -0.02283 1.80760 A19 2.22212 0.00086 0.00000 0.00670 0.00579 2.22792 A20 2.17092 -0.00017 0.00000 -0.00542 -0.00545 2.16547 A21 2.13458 0.00023 0.00000 0.00030 0.00027 2.13485 A22 1.97549 0.00000 0.00000 0.00424 0.00420 1.97970 A23 1.77958 -0.00391 0.00000 0.06202 0.05415 1.83373 A24 1.22353 0.00992 0.00000 -0.05641 -0.05201 1.17152 A25 1.95387 -0.00426 0.00000 -0.01961 -0.01631 1.93756 A26 2.09481 -0.00290 0.00000 0.00693 0.00371 2.09852 A27 2.05025 0.00334 0.00000 -0.03089 -0.02786 2.02239 A28 2.10098 -0.00114 0.00000 0.02997 0.03012 2.13110 A29 1.09609 0.00260 0.00000 0.04659 0.05011 1.14621 A30 1.97695 0.00259 0.00000 -0.04953 -0.05944 1.91751 A31 1.65742 -0.00314 0.00000 -0.03698 -0.03505 1.62237 A32 1.91970 -0.00100 0.00000 -0.02174 -0.02652 1.89318 A33 2.28708 -0.00129 0.00000 0.00495 0.00721 2.29429 A34 2.07594 0.00237 0.00000 0.01545 0.01681 2.09275 D1 -1.14454 -0.00688 0.00000 0.18501 0.15992 -0.98463 D2 1.16993 -0.01201 0.00000 0.08263 0.06144 1.23137 D3 -0.33172 0.00503 0.00000 -0.23021 -0.23244 -0.56416 D4 -2.38870 0.00647 0.00000 -0.21641 -0.21577 -2.60446 D5 1.87480 0.00414 0.00000 -0.23799 -0.24017 1.63463 D6 1.73023 0.00372 0.00000 -0.48572 -0.48539 1.24484 D7 -0.32675 0.00516 0.00000 -0.47192 -0.46871 -0.79546 D8 -2.34643 0.00282 0.00000 -0.49350 -0.49312 -2.83955 D9 -2.51732 0.00249 0.00000 -0.23528 -0.23401 -2.75133 D10 -0.74783 0.00105 0.00000 -0.22349 -0.22486 -0.97269 D11 1.42476 0.00302 0.00000 -0.24692 -0.24491 1.17984 D12 -0.51083 0.00146 0.00000 0.16935 0.16810 -0.34273 D13 2.95850 -0.00128 0.00000 0.15287 0.15163 3.11013 D14 2.44572 0.00329 0.00000 0.04930 0.04685 2.49257 D15 -0.36813 0.00054 0.00000 0.03281 0.03038 -0.33776 D16 2.26782 -0.00763 0.00000 -0.02746 -0.02845 2.23937 D17 -2.72770 0.00158 0.00000 -0.05881 -0.05956 -2.78726 D18 0.12566 -0.00123 0.00000 -0.03123 -0.03143 0.09423 D19 -0.68047 -0.00959 0.00000 0.09730 0.09701 -0.58346 D20 0.60720 -0.00039 0.00000 0.06596 0.06589 0.67309 D21 -2.82263 -0.00319 0.00000 0.09354 0.09402 -2.72860 D22 1.32977 0.00487 0.00000 -0.13616 -0.14227 1.18750 D23 -0.53079 0.00088 0.00000 -0.09920 -0.09710 -0.62789 D24 2.57654 0.00387 0.00000 -0.14740 -0.14801 2.42853 D25 -1.45679 0.00176 0.00000 -0.15332 -0.15917 -1.61596 D26 2.96583 -0.00223 0.00000 -0.11636 -0.11400 2.85183 D27 -0.21002 0.00077 0.00000 -0.16456 -0.16491 -0.37493 D28 0.42668 -0.00350 0.00000 0.01313 0.01391 0.44060 D29 -2.84645 -0.00259 0.00000 0.01396 0.01474 -2.83171 D30 2.92174 0.00132 0.00000 -0.00423 -0.00501 2.91673 D31 -0.35140 0.00223 0.00000 -0.00341 -0.00418 -0.35558 D32 -1.64366 0.00817 0.00000 -0.00974 -0.01095 -1.65461 D33 1.58875 0.00643 0.00000 -0.00389 -0.00492 1.58383 D34 2.06369 0.00528 0.00000 -0.00731 -0.00929 2.05441 D35 -0.98708 0.00354 0.00000 -0.00147 -0.00325 -0.99033 D36 -2.48201 -0.00990 0.00000 0.07882 0.07700 -2.40501 D37 -1.29345 -0.00676 0.00000 0.11280 0.11114 -1.18231 D38 1.87767 -0.00927 0.00000 0.15446 0.15523 2.03290 D39 0.08377 -0.00690 0.00000 0.07343 0.07141 0.15518 D40 1.27233 -0.00376 0.00000 0.10741 0.10555 1.37788 D41 -1.83974 -0.00627 0.00000 0.14907 0.14964 -1.69010 D42 -3.13418 -0.00080 0.00000 0.00481 0.00488 -3.12929 D43 0.08357 -0.00169 0.00000 0.01987 0.01994 0.10352 D44 -0.10303 0.00127 0.00000 -0.00361 -0.00368 -0.10671 D45 3.11472 0.00038 0.00000 0.01145 0.01138 3.12610 D46 1.72340 -0.00089 0.00000 -0.02279 -0.02707 1.69633 D47 0.10716 -0.00273 0.00000 -0.06337 -0.06231 0.04486 D48 -2.73776 -0.00058 0.00000 -0.08153 -0.08230 -2.82005 D49 -1.32769 -0.00247 0.00000 -0.01776 -0.02187 -1.34956 D50 -2.94393 -0.00431 0.00000 -0.05833 -0.05711 -3.00104 D51 0.49434 -0.00216 0.00000 -0.07649 -0.07710 0.41724 Item Value Threshold Converged? Maximum Force 0.009203 0.000450 NO RMS Force 0.003350 0.000300 NO Maximum Displacement 0.579822 0.001800 NO RMS Displacement 0.119366 0.001200 NO Predicted change in Energy= 2.471391D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.495378 0.201527 -0.117461 2 8 0 1.327922 -1.156242 0.359292 3 8 0 1.446419 0.345927 -1.564023 4 6 0 -0.780845 -1.235094 1.338312 5 1 0 -0.900407 -1.940216 2.155422 6 6 0 -0.811086 -1.756700 -0.052521 7 1 0 -0.627501 -2.810047 -0.217691 8 6 0 -1.418024 0.453678 -0.469438 9 6 0 -2.743049 0.512991 -0.331544 10 1 0 -3.250238 1.297338 0.210929 11 1 0 -3.417352 -0.154362 -0.850928 12 6 0 -0.498304 1.100869 0.530872 13 6 0 0.061328 2.313296 0.484095 14 1 0 0.724239 2.703787 1.242928 15 1 0 -0.178573 3.032737 -0.290238 16 6 0 -0.243877 0.016280 1.525912 17 1 0 0.137937 0.224511 2.523306 18 6 0 -0.690384 -0.773247 -0.976740 19 1 0 -0.134947 -0.726135 -1.904680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.448749 0.000000 3 O 1.454575 2.443296 0.000000 4 C 3.060122 2.326283 3.985459 0.000000 5 H 3.936095 2.967515 4.956643 1.085891 0.000000 6 C 3.026326 2.259534 3.435405 1.485733 2.217356 7 H 3.685952 2.625197 4.009230 2.219265 2.542194 8 C 2.945399 3.289202 3.068348 2.554586 3.590061 9 C 4.255245 4.453807 4.370190 3.113593 3.949500 10 H 4.881549 5.196308 5.110209 3.712427 4.447979 11 H 4.979914 4.998601 4.941160 3.593316 4.308413 12 C 2.281210 2.908452 2.956429 2.487672 3.471174 13 C 2.622582 3.695609 3.159716 3.745666 4.670185 14 H 2.950698 4.005629 3.736311 4.217719 5.003886 15 H 3.293586 4.498773 3.388521 4.607525 5.588609 16 C 2.400000 2.281745 3.537438 1.374578 2.157589 17 H 2.969314 2.829399 4.293382 2.092563 2.428897 18 C 2.542853 2.450556 2.482616 2.362404 3.349084 19 H 2.590882 2.729569 1.940640 3.345627 4.306315 6 7 8 9 10 6 C 0.000000 7 H 1.081908 0.000000 8 C 2.329799 3.367522 0.000000 9 C 2.993632 3.940950 1.333501 0.000000 10 H 3.917400 4.892145 2.128772 1.080148 0.000000 11 H 3.161892 3.903449 2.124279 1.081575 1.806350 12 C 2.933238 3.984006 1.505112 2.475529 2.777428 13 C 4.196896 5.216861 2.560447 3.430874 3.474660 14 H 4.891968 5.861994 3.547461 4.393249 4.340460 15 H 4.836868 5.860454 2.867036 3.595465 3.563412 16 C 2.440621 3.342969 2.356132 3.153208 3.522570 17 H 3.385370 4.160229 3.380836 4.066137 4.240022 18 C 1.354965 2.174549 1.513988 2.506814 3.500105 19 H 2.224797 2.726028 2.257912 3.288220 4.274961 11 12 13 14 15 11 H 0.000000 12 C 3.464941 0.000000 13 C 4.469098 1.336172 0.000000 14 H 5.450323 2.137985 1.080630 0.000000 15 H 4.578391 2.123337 1.083854 1.809386 0.000000 16 C 3.968555 1.493711 2.540633 2.870544 3.521602 17 H 4.916206 2.267730 2.920150 2.851302 3.987774 18 C 2.799142 2.412903 3.496549 4.360946 3.901121 19 H 3.494496 3.066250 3.870777 4.733920 4.091142 16 17 18 19 16 C 0.000000 17 H 1.088089 0.000000 18 C 2.661952 3.732554 0.000000 19 H 3.511695 4.537098 1.082498 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 1.555876 0.131338 0.047370 2 8 0 1.292771 -1.250923 0.392340 3 8 0 1.693511 0.384143 -1.378440 4 6 0 -0.923898 -1.324436 1.094173 5 1 0 -1.164614 -2.083243 1.832703 6 6 0 -0.792860 -1.740172 -0.326178 7 1 0 -0.618684 -2.784436 -0.549111 8 6 0 -1.282008 0.515828 -0.641077 9 6 0 -2.611738 0.613458 -0.663731 10 1 0 -3.161681 1.373611 -0.128521 11 1 0 -3.233153 0.011641 -1.312933 12 6 0 -0.478365 1.052921 0.512634 13 6 0 0.115512 2.244080 0.630131 14 1 0 0.687922 2.552673 1.493195 15 1 0 -0.005235 3.027210 -0.109373 16 6 0 -0.380964 -0.110982 1.443770 17 1 0 -0.122326 0.008651 2.493881 18 6 0 -0.529939 -0.696097 -1.148803 19 1 0 0.139060 -0.600873 -1.994484 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5388224 1.1879966 1.0046625 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 357.9813105457 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999847 0.017180 0.000833 0.003203 Ang= 2.01 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) = 0.115115123498 A.U. after 17 cycles NFock= 16 Conv=0.78D-08 -V/T= 1.0033 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 0.056550558 -0.018708463 -0.029442986 2 8 0.045645416 -0.002078621 0.003948471 3 8 0.010589031 0.015223424 0.005602396 4 6 0.004511279 -0.002870429 0.002512003 5 1 0.000784584 -0.000204789 -0.000717268 6 6 0.001806093 0.003893927 0.000504789 7 1 0.000541356 0.000060829 0.000622147 8 6 0.010443618 -0.007725397 0.014503982 9 6 -0.001784068 0.012062204 -0.017801916 10 1 0.000225212 -0.000711689 0.001085904 11 1 -0.000035341 0.000199580 -0.000338844 12 6 -0.005664686 -0.007375286 0.000349381 13 6 -0.010419031 0.007136521 0.005551952 14 1 0.000484103 0.000243057 0.000235481 15 1 0.000386372 0.000182640 -0.000627263 16 6 -0.049378753 0.000642099 0.040453445 17 1 0.000319125 0.009355438 -0.001968543 18 6 -0.048225627 0.002089118 -0.012111949 19 1 -0.016779242 -0.011414163 -0.012361181 ------------------------------------------------------------------- Cartesian Forces: Max 0.056550558 RMS 0.016373638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068198604 RMS 0.010756591 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 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 --- 0.00237 0.00543 0.00920 0.01201 0.01655 Eigenvalues --- 0.01724 0.01847 0.01962 0.01996 0.02254 Eigenvalues --- 0.02502 0.03223 0.04011 0.04407 0.04547 Eigenvalues --- 0.04915 0.05461 0.06281 0.07275 0.07796 Eigenvalues --- 0.08539 0.08633 0.08848 0.09488 0.10158 Eigenvalues --- 0.10353 0.10694 0.10866 0.11858 0.14209 Eigenvalues --- 0.16965 0.25660 0.26043 0.26721 0.26856 Eigenvalues --- 0.26912 0.27573 0.27927 0.28025 0.33735 Eigenvalues --- 0.34440 0.36888 0.37698 0.41882 0.52528 Eigenvalues --- 0.57621 0.64985 0.75036 0.764811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D6 D7 A3 D25 1 0.36609 0.33974 0.31104 -0.24916 0.24798 A2 D9 D1 D32 D22 1 0.22867 0.19041 0.18479 0.17012 0.16046 RFO step: Lambda0=2.101885855D-02 Lambda=-3.39762733D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.402 Iteration 1 RMS(Cart)= 0.08105875 RMS(Int)= 0.00785082 Iteration 2 RMS(Cart)= 0.01018926 RMS(Int)= 0.00223805 Iteration 3 RMS(Cart)= 0.00015035 RMS(Int)= 0.00223290 Iteration 4 RMS(Cart)= 0.00000086 RMS(Int)= 0.00223290 Iteration 1 RMS(Cart)= 0.00019063 RMS(Int)= 0.00008491 Iteration 2 RMS(Cart)= 0.00003552 RMS(Int)= 0.00009113 Iteration 3 RMS(Cart)= 0.00000666 RMS(Int)= 0.00009356 Iteration 4 RMS(Cart)= 0.00000125 RMS(Int)= 0.00009405 Iteration 5 RMS(Cart)= 0.00000023 RMS(Int)= 0.00009414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73774 -0.00442 0.00000 -0.00232 -0.00288 2.73486 R2 2.74875 -0.00442 0.00000 0.00261 0.00261 2.75136 R3 4.53534 0.06820 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.05479 0.00000 0.00000 0.00000 4.63088 R5 2.05204 -0.00049 0.00000 0.00207 0.00207 2.05411 R6 2.80763 -0.00092 0.00000 -0.01410 -0.01345 2.79417 R7 2.59758 0.00111 0.00000 -0.00513 -0.00493 2.59265 R8 2.04451 -0.00006 0.00000 -0.00523 -0.00523 2.03928 R9 2.56051 -0.00376 0.00000 -0.00505 -0.00524 2.55527 R10 2.51995 0.00033 0.00000 0.00069 0.00069 2.52065 R11 2.84425 0.00740 0.00000 0.01460 0.01347 2.85771 R12 2.86102 0.00439 0.00000 0.01163 0.01147 2.87249 R13 2.04118 -0.00008 0.00000 -0.00006 -0.00006 2.04112 R14 2.04388 0.00006 0.00000 0.00019 0.00019 2.04407 R15 2.52500 0.00268 0.00000 0.00073 0.00073 2.52573 R16 2.82270 0.00243 0.00000 -0.00456 -0.00535 2.81736 R17 2.04209 0.00055 0.00000 0.00080 0.00080 2.04289 R18 2.04819 0.00048 0.00000 0.00079 0.00079 2.04897 R19 2.05619 0.00010 0.00000 0.00166 0.00166 2.05785 R20 2.04563 0.00149 0.00000 0.00350 0.00350 2.04912 A1 2.00029 0.00107 0.00000 0.00014 0.01809 2.01838 A2 1.17945 0.00071 0.00000 -0.11652 -0.11152 1.06793 A3 2.29727 0.00504 0.00000 0.18586 0.18269 2.47996 A4 1.33801 0.02251 0.00000 0.10708 0.10801 1.44602 A5 2.06485 -0.00351 0.00000 -0.00925 -0.00993 2.05493 A6 2.13112 -0.00462 0.00000 -0.01735 -0.01777 2.11336 A7 2.04353 0.00955 0.00000 0.01319 0.01344 2.05697 A8 2.07290 0.00043 0.00000 0.01318 0.01311 2.08601 A9 1.96265 0.00132 0.00000 -0.00561 -0.00680 1.95585 A10 2.19864 -0.00015 0.00000 0.01256 0.01194 2.21059 A11 2.11686 -0.00628 0.00000 -0.01882 -0.01886 2.09800 A12 2.15107 -0.00438 0.00000 -0.01722 -0.01736 2.13371 A13 1.85196 0.01158 0.00000 0.02137 0.02135 1.87332 A14 2.15412 -0.00012 0.00000 -0.00007 -0.00008 2.15405 A15 2.14406 0.00007 0.00000 0.00061 0.00060 2.14467 A16 1.97847 0.00013 0.00000 -0.00119 -0.00119 1.97728 A17 2.24316 -0.00053 0.00000 0.00535 0.00532 2.24849 A18 1.80760 -0.00259 0.00000 -0.01931 -0.01951 1.78809 A19 2.22792 0.00336 0.00000 0.01187 0.01186 2.23978 A20 2.16547 0.00012 0.00000 -0.00100 -0.00108 2.16439 A21 2.13485 0.00007 0.00000 -0.00090 -0.00098 2.13386 A22 1.97970 -0.00015 0.00000 0.00013 0.00005 1.97975 A23 1.83373 -0.00184 0.00000 0.07184 0.07087 1.90460 A24 1.17152 0.01485 0.00000 -0.01043 -0.00977 1.16176 A25 1.93756 -0.00862 0.00000 -0.05854 -0.05740 1.88016 A26 2.09852 -0.00470 0.00000 0.01023 0.01052 2.10904 A27 2.02239 0.00230 0.00000 -0.03261 -0.03189 1.99050 A28 2.13110 0.00115 0.00000 0.02517 0.02416 2.15525 A29 1.14621 0.00584 0.00000 0.02766 0.02896 1.17517 A30 1.91751 -0.00375 0.00000 -0.09367 -0.09126 1.82625 A31 1.62237 -0.00017 0.00000 0.07308 0.07215 1.69452 A32 1.89318 -0.00362 0.00000 -0.00187 -0.00117 1.89200 A33 2.29429 0.00030 0.00000 0.00927 0.00809 2.30237 A34 2.09275 0.00362 0.00000 -0.00473 -0.00481 2.08794 D1 -0.98463 -0.02210 0.00000 -0.16632 -0.16504 -1.14966 D2 1.23137 -0.01649 0.00000 0.00994 0.01514 1.24650 D3 -0.56416 0.01052 0.00000 0.01371 0.01787 -0.54629 D4 -2.60446 0.01372 0.00000 0.02767 0.03062 -2.57384 D5 1.63463 0.00686 0.00000 -0.01416 -0.01136 1.62327 D6 1.24484 0.01150 0.00000 -0.11980 -0.12257 1.12226 D7 -0.79546 0.01469 0.00000 -0.10584 -0.10983 -0.90529 D8 -2.83955 0.00783 0.00000 -0.14767 -0.15180 -2.99135 D9 -2.75133 0.00434 0.00000 -0.06670 -0.06260 -2.81393 D10 -0.97269 0.00330 0.00000 -0.02509 -0.02339 -0.99608 D11 1.17984 0.00609 0.00000 -0.02428 -0.02588 1.15396 D12 -0.34273 -0.00016 0.00000 0.11396 0.11466 -0.22807 D13 3.11013 -0.00505 0.00000 0.04999 0.04985 -3.12321 D14 2.49257 0.00387 0.00000 0.06524 0.06623 2.55880 D15 -0.33776 -0.00102 0.00000 0.00126 0.00142 -0.33633 D16 2.23937 -0.01074 0.00000 -0.06382 -0.06386 2.17551 D17 -2.78726 0.00510 0.00000 -0.03723 -0.03679 -2.82405 D18 0.09423 0.00021 0.00000 -0.02224 -0.02192 0.07231 D19 -0.58346 -0.01528 0.00000 -0.01492 -0.01546 -0.59893 D20 0.67309 0.00056 0.00000 0.01167 0.01160 0.68470 D21 -2.72860 -0.00433 0.00000 0.02666 0.02648 -2.70212 D22 1.18750 0.00451 0.00000 -0.09055 -0.08699 1.10051 D23 -0.62789 0.00598 0.00000 0.00739 0.00741 -0.62048 D24 2.42853 0.01038 0.00000 0.04526 0.04629 2.47482 D25 -1.61596 -0.00096 0.00000 -0.15981 -0.15730 -1.77326 D26 2.85183 0.00051 0.00000 -0.06187 -0.06289 2.78894 D27 -0.37493 0.00491 0.00000 -0.02400 -0.02401 -0.39894 D28 0.44060 -0.00397 0.00000 0.01110 0.01073 0.45133 D29 -2.83171 -0.00320 0.00000 0.00454 0.00418 -2.82753 D30 2.91673 0.00175 0.00000 -0.00826 -0.00789 2.90883 D31 -0.35558 0.00252 0.00000 -0.01481 -0.01445 -0.37003 D32 -1.65461 0.00796 0.00000 -0.03147 -0.03147 -1.68608 D33 1.58383 0.00519 0.00000 -0.00951 -0.00972 1.57411 D34 2.05441 0.00727 0.00000 -0.00463 -0.00466 2.04975 D35 -0.99033 0.00450 0.00000 0.01733 0.01709 -0.97324 D36 -2.40501 -0.01156 0.00000 0.01322 0.01343 -2.39158 D37 -1.18231 -0.00700 0.00000 0.02178 0.02216 -1.16015 D38 2.03290 -0.01067 0.00000 -0.01174 -0.01184 2.02106 D39 0.15518 -0.01147 0.00000 -0.01456 -0.01428 0.14090 D40 1.37788 -0.00692 0.00000 -0.00600 -0.00555 1.37233 D41 -1.69010 -0.01059 0.00000 -0.03952 -0.03955 -1.72964 D42 -3.12929 -0.00136 0.00000 -0.00898 -0.00891 -3.13821 D43 0.10352 -0.00201 0.00000 0.01629 0.01635 0.11987 D44 -0.10671 0.00166 0.00000 -0.03767 -0.03773 -0.14444 D45 3.12610 0.00101 0.00000 -0.01240 -0.01247 3.11363 D46 1.69633 0.00398 0.00000 0.06073 0.06044 1.75677 D47 0.04486 -0.00373 0.00000 -0.01712 -0.01662 0.02823 D48 -2.82005 0.00138 0.00000 -0.02414 -0.02424 -2.84429 D49 -1.34956 0.00153 0.00000 0.08290 0.08252 -1.26705 D50 -3.00104 -0.00617 0.00000 0.00506 0.00545 -2.99558 D51 0.41724 -0.00107 0.00000 -0.00196 -0.00216 0.41508 Item Value Threshold Converged? Maximum Force 0.019316 0.000450 NO RMS Force 0.005927 0.000300 NO Maximum Displacement 0.661736 0.001800 NO RMS Displacement 0.087148 0.001200 NO Predicted change in Energy=-3.485273D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.532754 0.309871 -0.085667 2 8 0 1.261795 -1.022526 0.410070 3 8 0 1.796595 0.409188 -1.514069 4 6 0 -0.798063 -1.240518 1.315587 5 1 0 -0.867854 -1.946886 2.138822 6 6 0 -0.856212 -1.779147 -0.060202 7 1 0 -0.751167 -2.841164 -0.220313 8 6 0 -1.434765 0.441085 -0.475750 9 6 0 -2.755321 0.494676 -0.295569 10 1 0 -3.248833 1.280297 0.257509 11 1 0 -3.443488 -0.175713 -0.792585 12 6 0 -0.504010 1.100100 0.517355 13 6 0 0.067192 2.306958 0.457235 14 1 0 0.727760 2.701801 1.216461 15 1 0 -0.177768 3.025287 -0.317129 16 6 0 -0.247668 0.003444 1.494269 17 1 0 0.160597 0.169164 2.490112 18 6 0 -0.736460 -0.806520 -0.991910 19 1 0 -0.226449 -0.778501 -1.948423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.447224 0.000000 3 O 1.455956 2.457260 0.000000 4 C 3.130484 2.260641 4.178605 0.000000 5 H 3.975453 2.894552 5.098430 1.086987 0.000000 6 C 3.173611 2.297735 3.733621 1.478614 2.205443 7 H 3.894027 2.785111 4.327780 2.218841 2.525642 8 C 2.995922 3.193473 3.394232 2.538123 3.586054 9 C 4.297184 4.351672 4.712959 3.072065 3.930651 10 H 4.891122 5.066758 5.417903 3.671555 4.429798 11 H 5.049604 4.929823 5.321759 3.546333 4.285335 12 C 2.266385 2.763172 3.145922 2.490409 3.470686 13 C 2.535936 3.537622 3.237037 3.751003 4.668751 14 H 2.839873 3.847866 3.722134 4.228456 5.000702 15 H 3.217599 4.357287 3.489234 4.609515 5.588419 16 C 2.400000 2.122871 3.659746 1.371971 2.145662 17 H 2.921857 2.638055 4.332155 2.070203 2.378820 18 C 2.686435 2.450557 2.857790 2.348764 3.334544 19 H 2.783740 2.799447 2.385786 3.345738 4.299081 6 7 8 9 10 6 C 0.000000 7 H 1.079143 0.000000 8 C 2.331702 3.362397 0.000000 9 C 2.971916 3.892316 1.333869 0.000000 10 H 3.896893 4.842839 2.129035 1.080116 0.000000 11 H 3.130716 3.831542 2.125040 1.081675 1.805700 12 C 2.957648 4.017313 1.512238 2.468964 2.762978 13 C 4.220980 5.256610 2.570568 3.437682 3.477060 14 H 4.921151 5.914051 3.556814 4.391980 4.330538 15 H 4.858898 5.895202 2.878073 3.612234 3.578637 16 C 2.442199 3.359330 2.341304 3.119800 3.488112 17 H 3.366588 4.152082 3.378677 4.045807 4.224139 18 C 1.352193 2.176087 1.520056 2.500760 3.496838 19 H 2.227840 2.741582 2.261898 3.278429 4.270784 11 12 13 14 15 11 H 0.000000 12 C 3.461816 0.000000 13 C 4.477787 1.336560 0.000000 14 H 5.451207 2.138096 1.081053 0.000000 15 H 4.597541 2.123474 1.084270 1.810118 0.000000 16 C 3.933836 1.490881 2.545733 2.882667 3.523860 17 H 4.887174 2.280376 2.951521 2.891039 4.019022 18 C 2.786692 2.442767 3.526985 4.396494 3.930676 19 H 3.471117 3.112273 3.923452 4.799949 4.139118 16 17 18 19 16 C 0.000000 17 H 1.088965 0.000000 18 C 2.660084 3.725741 0.000000 19 H 3.530442 4.555048 1.084349 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 1.585126 -0.009708 0.081497 2 8 0 1.032950 -1.296985 0.445470 3 8 0 2.054432 0.109161 -1.291613 4 6 0 -1.138804 -1.198089 1.065309 5 1 0 -1.435983 -1.919462 1.822176 6 6 0 -1.096424 -1.653738 -0.340708 7 1 0 -1.147099 -2.709288 -0.559333 8 6 0 -1.238568 0.649991 -0.671561 9 6 0 -2.544260 0.922314 -0.656946 10 1 0 -2.972328 1.754647 -0.117845 11 1 0 -3.259103 0.404770 -1.282381 12 6 0 -0.356441 1.091290 0.474724 13 6 0 0.408772 2.182867 0.571169 14 1 0 1.015375 2.421828 1.433495 15 1 0 0.393800 2.968072 -0.176408 16 6 0 -0.420430 -0.077566 1.397984 17 1 0 -0.130401 -0.031519 2.446606 18 6 0 -0.691703 -0.673960 -1.180149 19 1 0 -0.058190 -0.689783 -2.060049 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5837870 1.1318855 0.9618812 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 356.2769873132 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997780 0.006218 0.013053 0.065004 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) = 0.118443504662 A.U. after 17 cycles NFock= 16 Conv=0.34D-08 -V/T= 1.0034 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 0.064566922 -0.022160307 -0.044412505 2 8 0.049342501 -0.004925343 0.001289155 3 8 -0.002197776 0.011960575 0.011353248 4 6 0.001401308 -0.010306653 0.007220848 5 1 -0.000828712 -0.000219300 -0.000549595 6 6 -0.001055687 0.002899667 -0.002763954 7 1 0.002886823 -0.000527002 0.000418394 8 6 0.014433366 -0.008427236 0.015918948 9 6 -0.003300525 0.013054245 -0.018903441 10 1 0.000130488 -0.000668208 0.001096440 11 1 -0.000043092 0.000087616 -0.000193324 12 6 -0.012035568 -0.010132493 -0.005294926 13 6 -0.013458481 0.007878714 0.005960541 14 1 0.000748222 0.000662368 0.000304745 15 1 0.000749938 0.000174489 -0.000802595 16 6 -0.054389200 0.003871256 0.049679589 17 1 0.001061029 0.012298139 -0.001288999 18 6 -0.035988584 0.012203078 -0.016063464 19 1 -0.012022972 -0.007723605 -0.002969105 ------------------------------------------------------------------- Cartesian Forces: Max 0.064566922 RMS 0.018111393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075259786 RMS 0.010491519 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 --- -0.00667 0.00551 0.00879 0.01181 0.01667 Eigenvalues --- 0.01729 0.01836 0.01970 0.02039 0.02247 Eigenvalues --- 0.02488 0.03333 0.03948 0.04410 0.04546 Eigenvalues --- 0.05353 0.05465 0.07259 0.07635 0.08522 Eigenvalues --- 0.08596 0.08727 0.09192 0.10081 0.10422 Eigenvalues --- 0.10674 0.10862 0.11381 0.13166 0.14218 Eigenvalues --- 0.16907 0.25665 0.26112 0.26756 0.26859 Eigenvalues --- 0.26911 0.27579 0.27931 0.28025 0.33803 Eigenvalues --- 0.34849 0.36881 0.37688 0.42046 0.52792 Eigenvalues --- 0.57740 0.65096 0.75037 0.764561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D6 D7 D12 D26 1 0.39205 0.36409 0.36198 -0.30992 0.22790 D25 D13 D14 D1 D48 1 0.22613 -0.18568 -0.17803 0.14544 0.14440 RFO step: Lambda0=1.108822522D-02 Lambda=-3.24821740D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.912 Iteration 1 RMS(Cart)= 0.14243113 RMS(Int)= 0.01677323 Iteration 2 RMS(Cart)= 0.01565171 RMS(Int)= 0.00203738 Iteration 3 RMS(Cart)= 0.00028221 RMS(Int)= 0.00201848 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00201848 Iteration 1 RMS(Cart)= 0.00021451 RMS(Int)= 0.00009333 Iteration 2 RMS(Cart)= 0.00003947 RMS(Int)= 0.00010011 Iteration 3 RMS(Cart)= 0.00000731 RMS(Int)= 0.00010272 Iteration 4 RMS(Cart)= 0.00000136 RMS(Int)= 0.00010325 Iteration 5 RMS(Cart)= 0.00000025 RMS(Int)= 0.00010335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73486 -0.00656 0.00000 -0.02823 -0.02857 2.70629 R2 2.75136 -0.01072 0.00000 -0.01234 -0.01234 2.73902 R3 4.53534 0.07526 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.04648 0.00000 0.00000 0.00000 4.63088 R5 2.05411 -0.00022 0.00000 -0.00098 -0.00098 2.05312 R6 2.79417 0.00670 0.00000 0.01223 0.01194 2.80611 R7 2.59265 0.00870 0.00000 0.02619 0.02514 2.61779 R8 2.03928 0.00074 0.00000 -0.00516 -0.00516 2.03412 R9 2.55527 0.00150 0.00000 -0.00472 -0.00389 2.55138 R10 2.52065 0.00125 0.00000 0.00079 0.00079 2.52144 R11 2.85771 -0.00514 0.00000 -0.03843 -0.03941 2.81830 R12 2.87249 0.00102 0.00000 -0.02236 -0.02039 2.85210 R13 2.04112 0.00002 0.00000 0.00039 0.00039 2.04152 R14 2.04407 0.00006 0.00000 0.00085 0.00085 2.04492 R15 2.52573 0.00251 0.00000 0.01035 0.01035 2.53608 R16 2.81736 0.00647 0.00000 -0.00437 -0.00649 2.81087 R17 2.04289 0.00091 0.00000 0.00122 0.00122 2.04411 R18 2.04897 0.00052 0.00000 0.00058 0.00058 2.04956 R19 2.05785 0.00109 0.00000 0.00571 0.00571 2.06355 R20 2.04912 -0.00324 0.00000 -0.00794 -0.00794 2.04118 A1 2.01838 -0.00725 0.00000 -0.09142 -0.08786 1.93053 A2 1.06793 0.00992 0.00000 0.03503 0.03713 1.10506 A3 2.47996 -0.00683 0.00000 0.10087 0.10129 2.58125 A4 1.44602 0.00532 0.00000 -0.05499 -0.05699 1.38903 A5 2.05493 -0.00030 0.00000 -0.01470 -0.01633 2.03860 A6 2.11336 0.00004 0.00000 -0.01245 -0.01439 2.09896 A7 2.05697 0.00183 0.00000 -0.01076 -0.01355 2.04343 A8 2.08601 0.00035 0.00000 0.02749 0.02382 2.10983 A9 1.95585 0.00207 0.00000 -0.01004 -0.01262 1.94324 A10 2.21059 -0.00138 0.00000 0.01774 0.01398 2.22457 A11 2.09800 -0.00323 0.00000 0.02964 0.03034 2.12835 A12 2.13371 -0.00147 0.00000 -0.00726 -0.00757 2.12614 A13 1.87332 0.00687 0.00000 0.02466 0.02071 1.89402 A14 2.15405 0.00002 0.00000 0.00055 0.00049 2.15453 A15 2.14467 0.00002 0.00000 -0.00029 -0.00035 2.14431 A16 1.97728 0.00006 0.00000 0.00204 0.00198 1.97927 A17 2.24849 -0.00662 0.00000 -0.05421 -0.05240 2.19609 A18 1.78809 0.00489 0.00000 0.06725 0.05881 1.84690 A19 2.23978 0.00183 0.00000 -0.02443 -0.02293 2.21684 A20 2.16439 0.00049 0.00000 -0.00679 -0.00695 2.15744 A21 2.13386 0.00009 0.00000 0.00325 0.00309 2.13695 A22 1.97975 -0.00049 0.00000 0.00037 0.00020 1.97995 A23 1.90460 -0.01152 0.00000 -0.04390 -0.04413 1.86046 A24 1.16176 0.01656 0.00000 0.11883 0.11734 1.27910 A25 1.88016 -0.00356 0.00000 -0.10829 -0.10693 1.77324 A26 2.10904 -0.00716 0.00000 -0.01063 -0.01163 2.09741 A27 1.99050 0.00762 0.00000 0.04762 0.04384 2.03433 A28 2.15525 -0.00149 0.00000 -0.03052 -0.02572 2.12953 A29 1.17517 0.00332 0.00000 0.01992 0.02050 1.19567 A30 1.82625 0.00971 0.00000 0.07610 0.07494 1.90119 A31 1.69452 -0.00750 0.00000 0.05654 0.05624 1.75077 A32 1.89200 -0.00147 0.00000 0.03785 0.03353 1.92554 A33 2.30237 -0.00089 0.00000 -0.01114 -0.01602 2.28635 A34 2.08794 0.00255 0.00000 -0.01969 -0.02456 2.06338 D1 -1.14966 -0.01176 0.00000 -0.16820 -0.16672 -1.31639 D2 1.24650 -0.01637 0.00000 -0.02202 -0.02392 1.22258 D3 -0.54629 0.00581 0.00000 0.00135 0.00130 -0.54499 D4 -2.57384 0.00723 0.00000 -0.02125 -0.01779 -2.59164 D5 1.62327 0.00572 0.00000 -0.03661 -0.03006 1.59322 D6 1.12226 0.00879 0.00000 -0.15221 -0.15626 0.96600 D7 -0.90529 0.01022 0.00000 -0.17481 -0.17536 -1.08064 D8 -2.99135 0.00870 0.00000 -0.19016 -0.18762 3.10421 D9 -2.81393 0.00306 0.00000 -0.00891 -0.01016 -2.82408 D10 -0.99608 -0.00155 0.00000 0.00808 0.00540 -0.99068 D11 1.15396 0.00135 0.00000 0.03333 0.03333 1.18729 D12 -0.22807 0.00023 0.00000 0.34714 0.34721 0.11914 D13 -3.12321 -0.00367 0.00000 0.20671 0.20568 -2.91753 D14 2.55880 0.00485 0.00000 0.23302 0.23383 2.79263 D15 -0.33633 0.00094 0.00000 0.09259 0.09231 -0.24403 D16 2.17551 -0.00736 0.00000 -0.18668 -0.18578 1.98973 D17 -2.82405 0.00485 0.00000 -0.07135 -0.07332 -2.89738 D18 0.07231 0.00044 0.00000 -0.04791 -0.04700 0.02531 D19 -0.59893 -0.01209 0.00000 -0.06810 -0.06790 -0.66682 D20 0.68470 0.00012 0.00000 0.04724 0.04456 0.72925 D21 -2.70212 -0.00428 0.00000 0.07068 0.07088 -2.63124 D22 1.10051 0.01419 0.00000 -0.02132 -0.01988 1.08062 D23 -0.62048 0.00188 0.00000 -0.09773 -0.09761 -0.71810 D24 2.47482 0.00699 0.00000 0.08863 0.08910 2.56392 D25 -1.77326 0.00959 0.00000 -0.17515 -0.17424 -1.94749 D26 2.78894 -0.00271 0.00000 -0.25156 -0.25196 2.53697 D27 -0.39894 0.00239 0.00000 -0.06520 -0.06525 -0.46419 D28 0.45133 -0.00418 0.00000 -0.08075 -0.07994 0.37139 D29 -2.82753 -0.00326 0.00000 -0.05878 -0.05796 -2.88550 D30 2.90883 0.00199 0.00000 0.00866 0.00785 2.91668 D31 -0.37003 0.00290 0.00000 0.03063 0.02982 -0.34021 D32 -1.68608 0.00791 0.00000 0.14043 0.14088 -1.54521 D33 1.57411 0.00671 0.00000 0.23864 0.24039 1.81450 D34 2.04975 0.00488 0.00000 0.07464 0.07399 2.12374 D35 -0.97324 0.00368 0.00000 0.17285 0.17350 -0.79974 D36 -2.39158 -0.01233 0.00000 -0.17443 -0.17560 -2.56718 D37 -1.16015 -0.00650 0.00000 -0.12732 -0.12631 -1.28646 D38 2.02106 -0.01078 0.00000 -0.28686 -0.28611 1.73495 D39 0.14090 -0.00987 0.00000 -0.09127 -0.09305 0.04785 D40 1.37233 -0.00404 0.00000 -0.04417 -0.04376 1.32857 D41 -1.72964 -0.00832 0.00000 -0.20370 -0.20355 -1.93320 D42 -3.13821 -0.00055 0.00000 0.02818 0.02735 -3.11085 D43 0.11987 -0.00156 0.00000 0.06368 0.06283 0.18270 D44 -0.14444 0.00090 0.00000 -0.08946 -0.08861 -0.23305 D45 3.11363 -0.00011 0.00000 -0.05396 -0.05313 3.06050 D46 1.75677 -0.00754 0.00000 -0.15058 -0.15332 1.60344 D47 0.02823 -0.00488 0.00000 -0.16456 -0.16682 -0.13859 D48 -2.84429 -0.00124 0.00000 -0.20182 -0.20476 -3.04905 D49 -1.26705 -0.00793 0.00000 -0.05018 -0.04957 -1.31661 D50 -2.99558 -0.00527 0.00000 -0.06416 -0.06307 -3.05865 D51 0.41508 -0.00163 0.00000 -0.10142 -0.10100 0.31408 Item Value Threshold Converged? Maximum Force 0.013300 0.000450 NO RMS Force 0.005268 0.000300 NO Maximum Displacement 0.554700 0.001800 NO RMS Displacement 0.150945 0.001200 NO Predicted change in Energy=-1.593203D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.551316 0.210478 -0.156663 2 8 0 1.326096 -1.098884 0.377917 3 8 0 1.911787 0.134209 -1.558478 4 6 0 -0.699177 -1.258312 1.378326 5 1 0 -0.574319 -1.996534 2.165630 6 6 0 -0.864947 -1.775012 -0.003905 7 1 0 -0.969081 -2.829976 -0.190638 8 6 0 -1.425727 0.463708 -0.439769 9 6 0 -2.755522 0.573061 -0.436229 10 1 0 -3.286765 1.361251 0.077226 11 1 0 -3.398324 -0.060254 -1.033480 12 6 0 -0.578333 1.106294 0.605805 13 6 0 -0.082639 2.352537 0.558628 14 1 0 0.552183 2.773919 1.326420 15 1 0 -0.395176 3.075085 -0.187400 16 6 0 -0.156870 0.008827 1.517085 17 1 0 0.408133 0.200629 2.431643 18 6 0 -0.731569 -0.788850 -0.916347 19 1 0 -0.332431 -0.801280 -1.919967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.432107 0.000000 3 O 1.449428 2.369215 0.000000 4 C 3.094876 2.264502 4.169060 0.000000 5 H 3.844772 2.759215 4.958807 1.086466 0.000000 6 C 3.131107 2.324566 3.711074 1.484931 2.200095 7 H 3.949420 2.930490 4.353938 2.237102 2.530309 8 C 3.001177 3.268461 3.535404 2.607430 3.683176 9 C 4.331106 4.485292 4.820353 3.297740 4.257949 10 H 4.978555 5.236523 5.586242 3.905199 4.795155 11 H 5.033989 5.038943 5.339543 3.812813 4.685988 12 C 2.432951 2.922601 3.439443 2.490533 3.472839 13 C 2.787448 3.732224 3.657985 3.753698 4.662469 14 H 3.125546 4.061676 4.139956 4.222261 4.972977 15 H 3.463488 4.550207 3.981292 4.617601 5.593761 16 C 2.400000 2.173457 3.708659 1.385277 2.148568 17 H 2.829540 2.597919 4.264558 2.112847 2.421466 18 C 2.605252 2.450557 2.872577 2.342428 3.313882 19 H 2.771534 2.849483 2.458115 3.349943 4.263712 6 7 8 9 10 6 C 0.000000 7 H 1.076412 0.000000 8 C 2.348684 3.334508 0.000000 9 C 3.045427 3.851278 1.334288 0.000000 10 H 3.963323 4.796852 2.129866 1.080323 0.000000 11 H 3.227757 3.779280 2.125598 1.082124 1.807426 12 C 2.959023 4.035001 1.491382 2.471907 2.771281 13 C 4.238527 5.310896 2.523561 3.361633 3.388336 14 H 4.946797 6.001613 3.516907 4.346449 4.277106 15 H 4.876248 5.932885 2.818691 3.448662 3.371727 16 C 2.448850 3.410983 2.376172 3.299513 3.701147 17 H 3.384639 4.237646 3.417201 4.286269 4.532393 18 C 1.350132 2.179280 1.509266 2.486303 3.484128 19 H 2.214277 2.740713 2.233042 3.156210 4.170540 11 12 13 14 15 11 H 0.000000 12 C 3.464165 0.000000 13 C 4.398879 1.342035 0.000000 14 H 5.404459 2.139702 1.081696 0.000000 15 H 4.423246 2.130459 1.084580 1.811033 0.000000 16 C 4.125188 1.487447 2.533205 2.860917 3.516248 17 H 5.154052 2.264295 2.894780 2.804299 3.970792 18 C 2.766976 2.435570 3.530577 4.401289 3.946456 19 H 3.276382 3.174717 4.019003 4.909544 4.246402 16 17 18 19 16 C 0.000000 17 H 1.091985 0.000000 18 C 2.624531 3.672469 0.000000 19 H 3.535594 4.526452 1.080147 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 1.558290 0.308033 0.007243 2 8 0 1.362242 -1.034391 0.465927 3 8 0 2.100376 0.313883 -1.336986 4 6 0 -0.757697 -1.372124 1.186873 5 1 0 -0.681547 -2.131714 1.959941 6 6 0 -0.706528 -1.841945 -0.220845 7 1 0 -0.708718 -2.893029 -0.452967 8 6 0 -1.368222 0.369347 -0.655199 9 6 0 -2.691865 0.387670 -0.822407 10 1 0 -3.340619 1.116199 -0.358228 11 1 0 -3.204811 -0.262982 -1.518488 12 6 0 -0.711171 1.024835 0.512208 13 6 0 -0.305604 2.302820 0.569908 14 1 0 0.192983 2.734691 1.427209 15 1 0 -0.571535 3.032319 -0.187341 16 6 0 -0.331426 -0.077741 1.435581 17 1 0 0.095979 0.114518 2.421884 18 6 0 -0.529256 -0.812498 -1.076223 19 1 0 -0.004710 -0.756665 -2.018799 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5249484 1.0946704 0.9371843 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 353.7267398046 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993607 0.024322 -0.002432 -0.110213 Ang= 12.96 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) = 0.110860790090 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 1.0032 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 0.050139551 -0.011365158 -0.044246231 2 8 0.041768456 -0.017240473 0.015094170 3 8 -0.000005722 0.022028317 0.000043271 4 6 0.013702396 0.003275839 0.000449560 5 1 -0.004356288 0.000080337 0.000782804 6 6 -0.012256210 0.005893084 0.010673098 7 1 0.009405112 -0.001939333 0.000502219 8 6 0.004312545 -0.010115795 0.016901738 9 6 0.000403650 0.010384403 -0.016111042 10 1 0.000284289 -0.000275585 0.000513474 11 1 -0.000116322 0.000048155 0.000405932 12 6 0.017198563 -0.000985067 -0.008859198 13 6 -0.013720732 -0.000954065 0.009236253 14 1 0.001038849 -0.000648987 -0.001614526 15 1 0.001240062 -0.001059532 0.000173739 16 6 -0.056037899 -0.004678043 0.048993959 17 1 -0.004163075 0.007959453 -0.001162627 18 6 -0.040957521 0.007097329 -0.027879658 19 1 -0.007879703 -0.007504877 -0.003896935 ------------------------------------------------------------------- Cartesian Forces: Max 0.056037899 RMS 0.017611811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063373864 RMS 0.008690334 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 --- -0.00162 0.00175 0.00939 0.01180 0.01664 Eigenvalues --- 0.01787 0.01875 0.01996 0.02083 0.02440 Eigenvalues --- 0.02569 0.03448 0.03901 0.04418 0.04542 Eigenvalues --- 0.05344 0.05550 0.07494 0.07658 0.08546 Eigenvalues --- 0.08598 0.08878 0.09597 0.09669 0.10655 Eigenvalues --- 0.10690 0.10862 0.11693 0.13841 0.14666 Eigenvalues --- 0.16495 0.25754 0.26142 0.26784 0.26862 Eigenvalues --- 0.26915 0.27588 0.27933 0.28026 0.34157 Eigenvalues --- 0.35100 0.37176 0.37891 0.42263 0.52824 Eigenvalues --- 0.58052 0.65206 0.75127 0.765171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D7 D8 D1 A3 1 0.40701 0.39689 0.39545 0.23999 -0.23711 D12 D25 D3 D4 D5 1 -0.19255 0.18019 0.15645 0.14633 0.14489 RFO step: Lambda0=8.132741077D-03 Lambda=-2.95644360D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.752 Iteration 1 RMS(Cart)= 0.11643283 RMS(Int)= 0.02587780 Iteration 2 RMS(Cart)= 0.03825807 RMS(Int)= 0.00180722 Iteration 3 RMS(Cart)= 0.00130942 RMS(Int)= 0.00139888 Iteration 4 RMS(Cart)= 0.00000199 RMS(Int)= 0.00139888 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00139888 Iteration 1 RMS(Cart)= 0.00011622 RMS(Int)= 0.00004875 Iteration 2 RMS(Cart)= 0.00002095 RMS(Int)= 0.00005225 Iteration 3 RMS(Cart)= 0.00000381 RMS(Int)= 0.00005358 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00005384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70629 0.01381 0.00000 0.02872 0.02846 2.73475 R2 2.73902 -0.00120 0.00000 -0.00805 -0.00805 2.73097 R3 4.53534 0.06337 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.04172 0.00000 0.00000 0.00000 4.63088 R5 2.05312 0.00001 0.00000 0.00420 0.00420 2.05733 R6 2.80611 0.00122 0.00000 -0.00564 -0.00489 2.80122 R7 2.61779 -0.00657 0.00000 -0.01478 -0.01437 2.60343 R8 2.03412 0.00090 0.00000 0.00126 0.00126 2.03538 R9 2.55138 0.00620 0.00000 0.00822 0.00839 2.55977 R10 2.52144 0.00022 0.00000 0.00018 0.00018 2.52162 R11 2.81830 0.00631 0.00000 -0.01295 -0.01294 2.80536 R12 2.85210 -0.00007 0.00000 -0.02789 -0.02890 2.82320 R13 2.04152 -0.00010 0.00000 0.00092 0.00092 2.04243 R14 2.04492 -0.00018 0.00000 -0.00049 -0.00049 2.04443 R15 2.53608 -0.00697 0.00000 -0.00549 -0.00549 2.53059 R16 2.81087 0.00023 0.00000 -0.02084 -0.02073 2.79014 R17 2.04411 -0.00079 0.00000 -0.00094 -0.00094 2.04317 R18 2.04956 -0.00118 0.00000 -0.00310 -0.00310 2.04646 R19 2.06355 -0.00173 0.00000 -0.00199 -0.00199 2.06156 R20 2.04118 0.00080 0.00000 -0.00011 -0.00011 2.04107 A1 1.93053 0.00593 0.00000 0.04044 0.04198 1.97251 A2 1.10506 -0.00054 0.00000 -0.01089 -0.00778 1.09729 A3 2.58125 0.00183 0.00000 0.22169 0.21938 2.80063 A4 1.38903 0.00679 0.00000 -0.04680 -0.04677 1.34226 A5 2.03860 -0.00137 0.00000 -0.00969 -0.00872 2.02988 A6 2.09896 -0.00129 0.00000 -0.00572 -0.00480 2.09416 A7 2.04343 0.00506 0.00000 0.01132 0.00917 2.05260 A8 2.10983 -0.00226 0.00000 -0.00792 -0.00709 2.10274 A9 1.94324 0.00348 0.00000 0.01592 0.01350 1.95674 A10 2.22457 -0.00120 0.00000 -0.00398 -0.00314 2.22143 A11 2.12835 -0.00443 0.00000 0.00631 0.00524 2.13359 A12 2.12614 0.00018 0.00000 0.00059 -0.00194 2.12421 A13 1.89402 0.00557 0.00000 0.06234 0.05637 1.95039 A14 2.15453 -0.00057 0.00000 -0.00271 -0.00283 2.15170 A15 2.14431 0.00058 0.00000 0.00479 0.00467 2.14899 A16 1.97927 0.00005 0.00000 0.00059 0.00047 1.97973 A17 2.19609 0.00136 0.00000 -0.01486 -0.01435 2.18174 A18 1.84690 0.00013 0.00000 0.02647 0.02398 1.87088 A19 2.21684 -0.00051 0.00000 0.00152 0.00154 2.21839 A20 2.15744 0.00047 0.00000 0.00335 0.00321 2.16065 A21 2.13695 0.00004 0.00000 0.00508 0.00494 2.14189 A22 1.97995 -0.00021 0.00000 -0.00467 -0.00480 1.97514 A23 1.86046 0.00160 0.00000 0.02387 0.02359 1.88406 A24 1.27910 -0.00172 0.00000 -0.08164 -0.08221 1.19689 A25 1.77324 -0.00022 0.00000 0.01435 0.01348 1.78671 A26 2.09741 -0.00088 0.00000 0.01989 0.01877 2.11618 A27 2.03433 0.00178 0.00000 0.01504 0.01512 2.04945 A28 2.12953 -0.00096 0.00000 -0.02662 -0.02628 2.10325 A29 1.19567 0.00488 0.00000 0.05888 0.06050 1.25617 A30 1.90119 -0.00207 0.00000 -0.06843 -0.07231 1.82888 A31 1.75077 -0.00445 0.00000 0.02522 0.02827 1.77903 A32 1.92554 -0.00520 0.00000 0.03597 0.03520 1.96073 A33 2.28635 0.00138 0.00000 -0.03460 -0.03494 2.25141 A34 2.06338 0.00399 0.00000 -0.00538 -0.00457 2.05881 D1 -1.31639 -0.01079 0.00000 -0.21644 -0.21823 -1.53462 D2 1.22258 -0.01072 0.00000 0.01909 0.01589 1.23847 D3 -0.54499 -0.00115 0.00000 -0.08884 -0.08946 -0.63445 D4 -2.59164 0.00039 0.00000 -0.09078 -0.09010 -2.68173 D5 1.59322 0.00145 0.00000 -0.05456 -0.05438 1.53884 D6 0.96600 0.00859 0.00000 -0.15949 -0.16029 0.80571 D7 -1.08064 0.01013 0.00000 -0.16142 -0.16092 -1.24156 D8 3.10421 0.01119 0.00000 -0.12520 -0.12521 2.97901 D9 -2.82408 0.00765 0.00000 0.04240 0.04599 -2.77809 D10 -0.99068 0.00379 0.00000 0.11835 0.11708 -0.87360 D11 1.18729 0.00501 0.00000 0.09440 0.09397 1.28126 D12 0.11914 -0.00351 0.00000 0.10690 0.10692 0.22605 D13 -2.91753 -0.00369 0.00000 0.06925 0.06934 -2.84819 D14 2.79263 0.00123 0.00000 0.09657 0.09638 2.88901 D15 -0.24403 0.00105 0.00000 0.05892 0.05880 -0.18523 D16 1.98973 0.00154 0.00000 0.02819 0.02868 2.01841 D17 -2.89738 0.00021 0.00000 -0.05083 -0.05191 -2.94929 D18 0.02531 -0.00019 0.00000 -0.01342 -0.01313 0.01218 D19 -0.66682 -0.00343 0.00000 0.03977 0.04052 -0.62630 D20 0.72925 -0.00477 0.00000 -0.03925 -0.04007 0.68918 D21 -2.63124 -0.00517 0.00000 -0.00184 -0.00129 -2.63253 D22 1.08062 0.00560 0.00000 -0.05283 -0.05249 1.02813 D23 -0.71810 0.00483 0.00000 0.01776 0.01834 -0.69975 D24 2.56392 0.00312 0.00000 0.05236 0.05125 2.61517 D25 -1.94749 0.00546 0.00000 -0.09338 -0.09301 -2.04050 D26 2.53697 0.00469 0.00000 -0.02279 -0.02218 2.51480 D27 -0.46419 0.00298 0.00000 0.01181 0.01072 -0.45347 D28 0.37139 -0.00270 0.00000 -0.09390 -0.09206 0.27933 D29 -2.88550 -0.00198 0.00000 -0.06375 -0.06190 -2.94740 D30 2.91668 0.00174 0.00000 0.06603 0.06419 2.98087 D31 -0.34021 0.00246 0.00000 0.09618 0.09435 -0.24586 D32 -1.54521 0.00599 0.00000 0.31337 0.31553 -1.22968 D33 1.81450 0.00160 0.00000 0.25190 0.25481 2.06931 D34 2.12374 0.00320 0.00000 0.18809 0.18899 2.31274 D35 -0.79974 -0.00119 0.00000 0.12662 0.12828 -0.67146 D36 -2.56718 -0.01237 0.00000 -0.30824 -0.30585 -2.87304 D37 -1.28646 -0.00890 0.00000 -0.25434 -0.25562 -1.54208 D38 1.73495 -0.00755 0.00000 -0.28718 -0.28778 1.44718 D39 0.04785 -0.01126 0.00000 -0.18112 -0.17764 -0.12980 D40 1.32857 -0.00779 0.00000 -0.12721 -0.12741 1.20116 D41 -1.93320 -0.00644 0.00000 -0.16006 -0.15957 -2.09277 D42 -3.11085 -0.00116 0.00000 -0.02777 -0.02691 -3.13776 D43 0.18270 -0.00372 0.00000 -0.05949 -0.05864 0.12406 D44 -0.23305 0.00431 0.00000 0.04885 0.04800 -0.18505 D45 3.06050 0.00174 0.00000 0.01714 0.01627 3.07677 D46 1.60344 0.00328 0.00000 -0.08776 -0.08836 1.51508 D47 -0.13859 0.00215 0.00000 -0.06782 -0.06681 -0.20540 D48 -3.04905 0.00222 0.00000 -0.11308 -0.11231 3.12182 D49 -1.31661 -0.00149 0.00000 -0.14756 -0.14820 -1.46482 D50 -3.05865 -0.00262 0.00000 -0.12761 -0.12665 3.09789 D51 0.31408 -0.00255 0.00000 -0.17287 -0.17216 0.14192 Item Value Threshold Converged? Maximum Force 0.011154 0.000450 NO RMS Force 0.003845 0.000300 NO Maximum Displacement 0.458596 0.001800 NO RMS Displacement 0.150761 0.001200 NO Predicted change in Energy=-1.516573D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.398974 0.280686 -0.303234 2 8 0 1.364437 -1.034486 0.299617 3 8 0 1.919905 0.270887 -1.651210 4 6 0 -0.616935 -1.310201 1.457729 5 1 0 -0.396009 -2.042263 2.232663 6 6 0 -0.890387 -1.848817 0.104047 7 1 0 -1.071416 -2.900892 -0.039005 8 6 0 -1.375815 0.409247 -0.416385 9 6 0 -2.666564 0.696308 -0.595670 10 1 0 -3.146553 1.563875 -0.165452 11 1 0 -3.314308 0.125161 -1.247324 12 6 0 -0.564543 1.043136 0.653129 13 6 0 -0.178382 2.325309 0.666542 14 1 0 0.415918 2.766193 1.454841 15 1 0 -0.524525 3.048569 -0.061360 16 6 0 -0.098282 -0.036898 1.545378 17 1 0 0.537620 0.188723 2.402617 18 6 0 -0.793517 -0.895369 -0.853252 19 1 0 -0.500983 -0.998270 -1.887868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.447169 0.000000 3 O 1.445166 2.412108 0.000000 4 C 3.113808 2.311509 4.312875 0.000000 5 H 3.879282 2.802044 5.079231 1.088690 0.000000 6 C 3.153067 2.405330 3.933422 1.482342 2.193818 7 H 4.036717 3.087315 4.648374 2.230933 2.520693 8 C 2.780070 3.178994 3.522173 2.654186 3.739970 9 C 4.097177 4.477293 4.725552 3.527535 4.544740 10 H 4.725185 5.226547 5.435833 4.158605 5.130368 11 H 4.809421 5.062456 5.251795 4.080858 5.032346 12 C 2.313301 2.857000 3.475461 2.487634 3.470305 13 C 2.758441 3.715258 3.741047 3.746363 4.644973 14 H 3.199214 4.084041 4.258648 4.205209 4.938165 15 H 3.379279 4.513293 4.027205 4.616822 5.585304 16 C 2.400000 2.164867 3.792886 1.377673 2.140675 17 H 2.841129 2.569528 4.283803 2.114849 2.424427 18 C 2.548067 2.450556 3.059338 2.354548 3.316059 19 H 2.785073 2.875099 2.743622 3.362107 4.252025 6 7 8 9 10 6 C 0.000000 7 H 1.077078 0.000000 8 C 2.367561 3.345458 0.000000 9 C 3.181520 3.974194 1.334383 0.000000 10 H 4.099925 4.925071 2.128766 1.080810 0.000000 11 H 3.405611 3.955704 2.128126 1.081866 1.807896 12 C 2.961598 4.036252 1.484533 2.469470 2.758264 13 C 4.271613 5.348689 2.505568 3.230769 3.175221 14 H 4.982910 6.046452 3.502426 4.241546 4.094156 15 H 4.913817 5.974585 2.795846 3.225980 3.014992 16 C 2.447021 3.414633 2.383201 3.423120 3.844654 17 H 3.387358 4.253967 3.414182 4.417484 4.696717 18 C 1.354573 2.182280 1.493970 2.471455 3.472424 19 H 2.200634 2.713606 2.216235 3.038274 4.065752 11 12 13 14 15 11 H 0.000000 12 C 3.466354 0.000000 13 C 4.282238 1.339129 0.000000 14 H 5.309551 2.138450 1.081197 0.000000 15 H 4.211379 2.129285 1.082941 1.806387 0.000000 16 C 4.262425 1.476476 2.521664 2.851301 3.504768 17 H 5.306926 2.237296 2.844576 2.748898 3.921486 18 C 2.747938 2.465648 3.613991 4.494114 4.031637 19 H 3.096319 3.260068 4.204195 5.117185 4.439998 16 17 18 19 16 C 0.000000 17 H 1.090933 0.000000 18 C 2.640786 3.680742 0.000000 19 H 3.587977 4.571204 1.080090 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 1.444439 0.346894 -0.047415 2 8 0 1.387847 -1.035041 0.378439 3 8 0 2.181435 0.529523 -1.277044 4 6 0 -0.738481 -1.531312 1.137069 5 1 0 -0.606472 -2.347786 1.845015 6 6 0 -0.751389 -1.901953 -0.298130 7 1 0 -0.843931 -2.933093 -0.595256 8 6 0 -1.275818 0.384280 -0.619770 9 6 0 -2.533567 0.643122 -0.982605 10 1 0 -3.128500 1.429712 -0.540474 11 1 0 -3.029470 0.136189 -1.799632 12 6 0 -0.691955 0.906012 0.641475 13 6 0 -0.389522 2.189525 0.874700 14 1 0 0.038770 2.547840 1.800530 15 1 0 -0.652079 2.986535 0.190155 16 6 0 -0.317420 -0.261109 1.464599 17 1 0 0.153060 -0.123395 2.439186 18 6 0 -0.553344 -0.830738 -1.103203 19 1 0 -0.087683 -0.789131 -2.076868 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4479494 1.1158924 0.9547971 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 353.0748967443 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998876 -0.046764 0.007520 -0.001775 Ang= -5.43 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) = 0.984054421885E-01 A.U. after 17 cycles NFock= 16 Conv=0.51D-08 -V/T= 1.0028 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 0.059322481 -0.024283084 -0.043880337 2 8 0.039961667 -0.000904975 0.002222463 3 8 -0.005224139 0.017557330 0.001827553 4 6 0.011886042 -0.001342560 -0.003467042 5 1 -0.005472544 0.000439478 0.001174569 6 6 -0.011848389 0.010546173 0.012099245 7 1 0.009815578 -0.002257730 -0.001014634 8 6 -0.006615586 -0.004125116 0.006694228 9 6 0.001976407 0.007711987 -0.012320253 10 1 -0.000104683 -0.000548747 0.000778009 11 1 -0.000054924 -0.000025170 0.000243310 12 6 0.008036283 0.002703260 -0.005745912 13 6 -0.012182979 0.005687569 0.009822303 14 1 0.000985482 -0.000490720 -0.000939189 15 1 0.000563612 -0.000303230 -0.000124219 16 6 -0.044909434 -0.007547107 0.055073460 17 1 -0.003683095 0.006091169 0.001433508 18 6 -0.034904122 -0.002310034 -0.020708126 19 1 -0.007547655 -0.006598493 -0.003168938 ------------------------------------------------------------------- Cartesian Forces: Max 0.059322481 RMS 0.016906368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068115492 RMS 0.008946813 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 --- -0.00480 0.00433 0.01048 0.01170 0.01687 Eigenvalues --- 0.01814 0.01880 0.01995 0.02092 0.02443 Eigenvalues --- 0.02594 0.03411 0.03898 0.04428 0.04551 Eigenvalues --- 0.05189 0.05629 0.07580 0.07799 0.08554 Eigenvalues --- 0.08604 0.09113 0.09637 0.10155 0.10673 Eigenvalues --- 0.10715 0.10867 0.12042 0.14303 0.15310 Eigenvalues --- 0.16936 0.25815 0.26154 0.26814 0.26868 Eigenvalues --- 0.26918 0.27603 0.27934 0.28029 0.34696 Eigenvalues --- 0.35631 0.37734 0.38067 0.42054 0.52817 Eigenvalues --- 0.58354 0.65111 0.75186 0.765691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D1 A3 1 0.43590 0.42377 0.41609 0.28542 -0.26664 D32 D50 D25 D12 D33 1 -0.13042 0.12792 0.12707 -0.12705 -0.12475 RFO step: Lambda0=3.313853852D-03 Lambda=-2.43139641D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11295404 RMS(Int)= 0.03710314 Iteration 2 RMS(Cart)= 0.04927192 RMS(Int)= 0.00687710 Iteration 3 RMS(Cart)= 0.00658468 RMS(Int)= 0.00221624 Iteration 4 RMS(Cart)= 0.00037508 RMS(Int)= 0.00219662 Iteration 5 RMS(Cart)= 0.00000209 RMS(Int)= 0.00219662 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00219662 Iteration 1 RMS(Cart)= 0.00015468 RMS(Int)= 0.00006225 Iteration 2 RMS(Cart)= 0.00002718 RMS(Int)= 0.00006667 Iteration 3 RMS(Cart)= 0.00000497 RMS(Int)= 0.00006835 Iteration 4 RMS(Cart)= 0.00000092 RMS(Int)= 0.00006868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73475 -0.00432 0.00000 -0.02930 -0.03039 2.70436 R2 2.73097 -0.00371 0.00000 -0.00614 -0.00614 2.72483 R3 4.53534 0.06812 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.04117 0.00000 0.00000 0.00000 4.63088 R5 2.05733 -0.00057 0.00000 0.00224 0.00224 2.05956 R6 2.80122 -0.00169 0.00000 -0.02882 -0.02793 2.77329 R7 2.60343 -0.00297 0.00000 -0.01238 -0.01223 2.59120 R8 2.03538 0.00069 0.00000 0.00951 0.00951 2.04489 R9 2.55977 0.00276 0.00000 0.00506 0.00548 2.56525 R10 2.52162 0.00130 0.00000 -0.00345 -0.00345 2.51817 R11 2.80536 0.01203 0.00000 0.02824 0.02707 2.83243 R12 2.82320 0.00739 0.00000 0.00880 0.00866 2.83186 R13 2.04243 -0.00008 0.00000 0.00033 0.00033 2.04276 R14 2.04443 -0.00010 0.00000 -0.00041 -0.00041 2.04403 R15 2.53059 0.00171 0.00000 0.00190 0.00190 2.53248 R16 2.79014 0.01040 0.00000 0.01090 0.00977 2.79990 R17 2.04317 -0.00034 0.00000 -0.00501 -0.00501 2.03816 R18 2.04646 -0.00030 0.00000 -0.00404 -0.00404 2.04242 R19 2.06156 0.00024 0.00000 0.00222 0.00222 2.06378 R20 2.04107 0.00162 0.00000 0.00651 0.00651 2.04759 A1 1.97251 -0.00212 0.00000 -0.02269 -0.00678 1.96573 A2 1.09729 0.00265 0.00000 0.03790 0.04495 1.14223 A3 2.80063 -0.00131 0.00000 0.23504 0.23532 3.03595 A4 1.34226 0.01029 0.00000 0.01313 0.01066 1.35292 A5 2.02988 -0.00128 0.00000 0.00716 0.00746 2.03735 A6 2.09416 -0.00145 0.00000 0.00810 0.00837 2.10254 A7 2.05260 0.00530 0.00000 0.00628 0.00468 2.05728 A8 2.10274 -0.00282 0.00000 -0.00950 -0.00884 2.09390 A9 1.95674 0.00592 0.00000 0.03426 0.03279 1.98952 A10 2.22143 -0.00308 0.00000 -0.02686 -0.02639 2.19504 A11 2.13359 -0.00242 0.00000 0.01272 0.01342 2.14701 A12 2.12421 -0.00133 0.00000 -0.00972 -0.00984 2.11436 A13 1.95039 0.00378 0.00000 0.03281 0.02779 1.97818 A14 2.15170 -0.00016 0.00000 -0.00221 -0.00241 2.14929 A15 2.14899 0.00020 0.00000 0.00252 0.00232 2.15131 A16 1.97973 0.00003 0.00000 0.00227 0.00207 1.98180 A17 2.18174 0.00162 0.00000 -0.00435 -0.00410 2.17763 A18 1.87088 -0.00095 0.00000 0.04011 0.03380 1.90468 A19 2.21839 0.00000 0.00000 -0.01882 -0.01866 2.19972 A20 2.16065 0.00002 0.00000 -0.00564 -0.00583 2.15482 A21 2.14189 0.00011 0.00000 0.00341 0.00322 2.14511 A22 1.97514 0.00003 0.00000 0.00584 0.00564 1.98079 A23 1.88406 -0.00502 0.00000 -0.00010 -0.00160 1.88245 A24 1.19689 0.00887 0.00000 0.04053 0.04120 1.23808 A25 1.78671 -0.00081 0.00000 0.02030 0.02105 1.80777 A26 2.11618 -0.00395 0.00000 -0.01709 -0.01902 2.09716 A27 2.04945 0.00260 0.00000 0.00936 0.00917 2.05862 A28 2.10325 0.00070 0.00000 -0.00446 -0.00482 2.09842 A29 1.25617 0.00312 0.00000 0.02387 0.02543 1.28161 A30 1.82888 0.00259 0.00000 -0.00249 -0.00283 1.82605 A31 1.77903 -0.00508 0.00000 0.04590 0.04582 1.82485 A32 1.96073 -0.00647 0.00000 0.01092 0.00835 1.96909 A33 2.25141 0.00109 0.00000 -0.03008 -0.03029 2.22112 A34 2.05881 0.00516 0.00000 0.00582 0.00495 2.06376 D1 -1.53462 -0.01085 0.00000 -0.26332 -0.25776 -1.79238 D2 1.23847 -0.01205 0.00000 0.00477 0.00144 1.23991 D3 -0.63445 0.00320 0.00000 0.01558 0.01684 -0.61762 D4 -2.68173 0.00468 0.00000 0.02755 0.02978 -2.65195 D5 1.53884 0.00331 0.00000 0.03743 0.03846 1.57730 D6 0.80571 0.00546 0.00000 -0.15343 -0.15427 0.65144 D7 -1.24156 0.00693 0.00000 -0.14146 -0.14133 -1.38290 D8 2.97901 0.00557 0.00000 -0.13158 -0.13265 2.84636 D9 -2.77809 0.00483 0.00000 0.09099 0.09435 -2.68374 D10 -0.87360 -0.00220 0.00000 0.10722 0.10816 -0.76544 D11 1.28126 0.00236 0.00000 0.13361 0.13434 1.41559 D12 0.22605 -0.00446 0.00000 -0.02571 -0.02524 0.20082 D13 -2.84819 -0.00458 0.00000 0.00628 0.00581 -2.84238 D14 2.88901 0.00046 0.00000 0.02147 0.02247 2.91149 D15 -0.18523 0.00034 0.00000 0.05346 0.05352 -0.13171 D16 2.01841 -0.00272 0.00000 0.02577 0.02602 2.04442 D17 -2.94929 0.00435 0.00000 0.07064 0.07009 -2.87921 D18 0.01218 0.00039 0.00000 -0.00567 -0.00548 0.00671 D19 -0.62630 -0.00797 0.00000 -0.02293 -0.02324 -0.64954 D20 0.68918 -0.00090 0.00000 0.02194 0.02083 0.71002 D21 -2.63253 -0.00486 0.00000 -0.05437 -0.05473 -2.68726 D22 1.02813 0.00777 0.00000 -0.01352 -0.01044 1.01770 D23 -0.69975 0.00204 0.00000 -0.01657 -0.01465 -0.71440 D24 2.61517 0.00322 0.00000 0.07585 0.07664 2.69181 D25 -2.04050 0.00759 0.00000 0.02005 0.02168 -2.01882 D26 2.51480 0.00186 0.00000 0.01700 0.01747 2.53227 D27 -0.45347 0.00304 0.00000 0.10943 0.10876 -0.34471 D28 0.27933 -0.00129 0.00000 -0.08579 -0.08491 0.19442 D29 -2.94740 -0.00030 0.00000 -0.04588 -0.04500 -2.99239 D30 2.98087 -0.00033 0.00000 0.02199 0.02110 3.00197 D31 -0.24586 0.00067 0.00000 0.06189 0.06102 -0.18484 D32 -1.22968 0.00549 0.00000 0.37547 0.37754 -0.85214 D33 2.06931 0.00126 0.00000 0.26819 0.26909 2.33839 D34 2.31274 0.00560 0.00000 0.28656 0.28731 2.60004 D35 -0.67146 0.00138 0.00000 0.17928 0.17885 -0.49261 D36 -2.87304 -0.00877 0.00000 -0.25754 -0.25762 -3.13065 D37 -1.54208 -0.00554 0.00000 -0.23043 -0.22930 -1.77139 D38 1.44718 -0.00685 0.00000 -0.31569 -0.31552 1.13166 D39 -0.12980 -0.00918 0.00000 -0.16334 -0.16336 -0.29315 D40 1.20116 -0.00595 0.00000 -0.13623 -0.13505 1.06611 D41 -2.09277 -0.00727 0.00000 -0.22149 -0.22126 -2.31402 D42 -3.13776 -0.00132 0.00000 -0.03101 -0.02969 3.11573 D43 0.12406 -0.00301 0.00000 -0.07078 -0.06948 0.05458 D44 -0.18505 0.00371 0.00000 0.10330 0.10200 -0.08305 D45 3.07677 0.00202 0.00000 0.06353 0.06221 3.13899 D46 1.51508 -0.00035 0.00000 -0.11269 -0.11370 1.40138 D47 -0.20540 -0.00041 0.00000 -0.14026 -0.13934 -0.34474 D48 3.12182 0.00350 0.00000 -0.06297 -0.06343 3.05839 D49 -1.46482 -0.00488 0.00000 -0.22478 -0.22568 -1.69049 D50 3.09789 -0.00493 0.00000 -0.25234 -0.25132 2.84657 D51 0.14192 -0.00102 0.00000 -0.17505 -0.17541 -0.03349 Item Value Threshold Converged? Maximum Force 0.009063 0.000450 NO RMS Force 0.003537 0.000300 NO Maximum Displacement 0.519288 0.001800 NO RMS Displacement 0.166223 0.001200 NO Predicted change in Energy=-1.866184D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.372970 0.204125 -0.446263 2 8 0 1.394620 -1.107763 0.125131 3 8 0 2.074479 0.273009 -1.704146 4 6 0 -0.507689 -1.308439 1.511715 5 1 0 -0.256865 -2.024909 2.293751 6 6 0 -0.923338 -1.862173 0.217749 7 1 0 -1.148809 -2.916751 0.128348 8 6 0 -1.355774 0.390099 -0.419908 9 6 0 -2.576090 0.806438 -0.756367 10 1 0 -3.007942 1.727616 -0.391042 11 1 0 -3.212911 0.276579 -1.451837 12 6 0 -0.551858 1.019415 0.677475 13 6 0 -0.350103 2.336797 0.818029 14 1 0 0.213577 2.768830 1.629740 15 1 0 -0.799321 3.072456 0.166000 16 6 0 0.029260 -0.046826 1.526417 17 1 0 0.714517 0.208409 2.337572 18 6 0 -0.867923 -0.973058 -0.806525 19 1 0 -0.742164 -1.192957 -1.860033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.431087 0.000000 3 O 1.441919 2.390606 0.000000 4 C 3.107798 2.362556 4.417050 0.000000 5 H 3.890068 2.876017 5.167086 1.089873 0.000000 6 C 3.159673 2.439395 4.152059 1.467561 2.186425 7 H 4.053322 3.121135 4.891032 2.216169 2.505976 8 C 2.735201 3.178888 3.664643 2.708403 3.795235 9 C 4.006747 4.495302 4.776046 3.727624 4.764300 10 H 4.638584 5.261974 5.447121 4.369139 5.371963 11 H 4.695395 5.062863 5.293408 4.314296 5.297592 12 C 2.373278 2.935771 3.623104 2.473219 3.459376 13 C 3.019222 3.922902 4.061919 3.713998 4.605533 14 H 3.497383 4.322810 4.561455 4.142255 4.862321 15 H 3.649799 4.721152 4.426406 4.592193 5.550199 16 C 2.399999 2.225623 3.836893 1.371203 2.140907 17 H 2.860649 2.662658 4.264875 2.115811 2.435819 18 C 2.556785 2.450557 3.319056 2.369912 3.330389 19 H 2.902478 2.917873 3.179125 3.381863 4.263986 6 7 8 9 10 6 C 0.000000 7 H 1.082111 0.000000 8 C 2.380407 3.358374 0.000000 9 C 3.286636 4.084359 1.332559 0.000000 10 H 4.195567 5.029542 2.125899 1.080985 0.000000 11 H 3.550200 4.117628 2.127609 1.081652 1.809090 12 C 2.941581 4.018868 1.498856 2.489734 2.770492 13 C 4.280220 5.358485 2.516644 3.126617 2.982794 14 H 4.973177 6.036233 3.510311 4.162539 3.942825 15 H 4.936459 5.999513 2.801423 3.023658 2.645165 16 C 2.432189 3.402780 2.428457 3.567493 4.006232 17 H 3.385784 4.256675 3.452943 4.556116 4.859015 18 C 1.357473 2.175046 1.498555 2.467176 3.470727 19 H 2.190400 2.662796 2.226329 2.928983 3.977616 11 12 13 14 15 11 H 0.000000 12 C 3.488120 0.000000 13 C 4.194336 1.340132 0.000000 14 H 5.239108 2.133811 1.078547 0.000000 15 H 4.032337 2.130216 1.080801 1.805736 0.000000 16 C 4.414324 1.481645 2.515430 2.823574 3.502456 17 H 5.457926 2.239946 2.823555 2.703280 3.900025 18 C 2.734409 2.504417 3.723231 4.594209 4.161333 19 H 2.903575 3.371907 4.448021 5.365418 4.722481 16 17 18 19 16 C 0.000000 17 H 1.092106 0.000000 18 C 2.665607 3.712860 0.000000 19 H 3.657424 4.658931 1.083536 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 1.376370 0.505346 -0.075130 2 8 0 1.551116 -0.867507 0.289217 3 8 0 2.286776 0.924408 -1.111797 4 6 0 -0.508500 -1.639728 1.151381 5 1 0 -0.278430 -2.437032 1.857920 6 6 0 -0.533574 -2.004171 -0.269987 7 1 0 -0.515644 -3.046181 -0.561292 8 6 0 -1.281153 0.222377 -0.657215 9 6 0 -2.467960 0.483295 -1.204139 10 1 0 -3.143665 1.234363 -0.819630 11 1 0 -2.829930 -0.006796 -2.097872 12 6 0 -0.860143 0.761829 0.676318 13 6 0 -0.964884 2.044711 1.049409 14 1 0 -0.676278 2.406147 2.023747 15 1 0 -1.415039 2.803036 0.424561 16 6 0 -0.255442 -0.331087 1.473277 17 1 0 0.185956 -0.120279 2.449711 18 6 0 -0.457006 -0.943156 -1.113265 19 1 0 -0.080044 -0.938409 -2.129103 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3970269 1.0748145 0.9279629 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 350.2556269255 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997270 -0.016561 0.021081 -0.068805 Ang= -8.47 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) = 0.805947905584E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 1.0023 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 0.049630399 -0.010504471 -0.045001877 2 8 0.032177505 -0.014551760 0.005544820 3 8 -0.006062740 0.018586502 -0.000419889 4 6 0.010864791 -0.001955713 -0.000363464 5 1 -0.003938884 0.000527094 0.000921226 6 6 -0.008579596 0.006018541 0.004051260 7 1 0.008455077 -0.001441043 -0.001519825 8 6 0.005371261 -0.003735654 0.007338870 9 6 0.000898446 0.005984364 -0.008496622 10 1 -0.000543211 -0.000326523 0.000406585 11 1 -0.000033969 0.000339457 -0.000092938 12 6 0.004974772 -0.002370087 -0.008736093 13 6 -0.007215131 -0.002509856 0.005227549 14 1 0.001013199 0.000379439 -0.000208170 15 1 0.000631068 0.000076105 -0.000281521 16 6 -0.041266396 0.002295636 0.052175573 17 1 -0.002549613 0.005391680 -0.000424601 18 6 -0.038553252 0.001260188 -0.010914303 19 1 -0.005273727 -0.003463900 0.000793418 ------------------------------------------------------------------- Cartesian Forces: Max 0.052175573 RMS 0.015167890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056627098 RMS 0.007247323 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 --- -0.00850 0.00815 0.01007 0.01183 0.01687 Eigenvalues --- 0.01810 0.01885 0.01995 0.02114 0.02432 Eigenvalues --- 0.02594 0.03477 0.03861 0.04434 0.04559 Eigenvalues --- 0.05009 0.05637 0.07533 0.07779 0.08558 Eigenvalues --- 0.08603 0.09301 0.09827 0.10566 0.10716 Eigenvalues --- 0.10761 0.10886 0.12198 0.14760 0.15645 Eigenvalues --- 0.17402 0.25872 0.26182 0.26835 0.26880 Eigenvalues --- 0.26924 0.27614 0.27935 0.28032 0.34967 Eigenvalues --- 0.35909 0.37853 0.39129 0.42450 0.52821 Eigenvalues --- 0.58652 0.65080 0.75264 0.766081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D7 D8 D1 A3 1 0.44421 0.43079 0.41952 0.34573 -0.33612 D33 D32 D38 D36 D35 1 -0.13308 -0.12890 0.12708 0.10948 -0.10162 RFO step: Lambda0=1.606577711D-03 Lambda=-1.76302317D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07611434 RMS(Int)= 0.02258895 Iteration 2 RMS(Cart)= 0.00540748 RMS(Int)= 0.00230430 Iteration 3 RMS(Cart)= 0.00022417 RMS(Int)= 0.00211803 Iteration 4 RMS(Cart)= 0.00000279 RMS(Int)= 0.00211803 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00211803 Iteration 1 RMS(Cart)= 0.00056792 RMS(Int)= 0.00014598 Iteration 2 RMS(Cart)= 0.00005133 RMS(Int)= 0.00015195 Iteration 3 RMS(Cart)= 0.00000487 RMS(Int)= 0.00015312 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00015324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70436 0.01215 0.00000 0.03845 0.04028 2.74464 R2 2.72483 -0.00170 0.00000 0.00011 0.00011 2.72494 R3 4.53534 0.05663 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.03350 0.00000 0.00000 0.00000 4.63088 R5 2.05956 -0.00059 0.00000 -0.00268 -0.00268 2.05688 R6 2.77329 0.00356 0.00000 -0.01915 -0.01559 2.75769 R7 2.59120 -0.00079 0.00000 -0.01697 -0.01655 2.57464 R8 2.04489 -0.00023 0.00000 0.00359 0.00359 2.04849 R9 2.56525 0.00174 0.00000 -0.01615 -0.01336 2.55190 R10 2.51817 0.00365 0.00000 0.00537 0.00537 2.52354 R11 2.83243 0.00179 0.00000 0.00020 0.00267 2.83510 R12 2.83186 -0.00029 0.00000 -0.00787 -0.00852 2.82334 R13 2.04276 0.00008 0.00000 -0.00032 -0.00032 2.04244 R14 2.04403 -0.00009 0.00000 -0.00098 -0.00098 2.04304 R15 2.53248 -0.00236 0.00000 -0.00193 -0.00193 2.53056 R16 2.79990 0.00199 0.00000 -0.00277 -0.00022 2.79969 R17 2.03816 0.00052 0.00000 0.00063 0.00063 2.03879 R18 2.04242 -0.00004 0.00000 0.00013 0.00013 2.04255 R19 2.06378 -0.00066 0.00000 -0.00220 -0.00220 2.06158 R20 2.04759 -0.00068 0.00000 0.00142 0.00142 2.04900 A1 1.96573 0.00046 0.00000 -0.10747 -0.10282 1.86291 A2 1.14223 0.00007 0.00000 0.11074 0.10905 1.25129 A3 3.03595 0.00220 0.00000 -0.03063 -0.03775 2.99820 A4 1.35292 0.00628 0.00000 0.08088 0.07875 1.43168 A5 2.03735 0.00020 0.00000 0.00842 0.00715 2.04450 A6 2.10254 -0.00018 0.00000 0.01408 0.01249 2.11503 A7 2.05728 0.00182 0.00000 0.01944 0.01707 2.07435 A8 2.09390 -0.00142 0.00000 -0.01458 -0.01639 2.07751 A9 1.98952 0.00353 0.00000 0.02949 0.03003 2.01955 A10 2.19504 -0.00208 0.00000 -0.02299 -0.02484 2.17019 A11 2.14701 -0.00295 0.00000 -0.00164 -0.00134 2.14567 A12 2.11436 -0.00043 0.00000 -0.00074 -0.00004 2.11433 A13 1.97818 0.00329 0.00000 0.01552 0.01344 1.99162 A14 2.14929 0.00024 0.00000 0.00136 0.00134 2.15063 A15 2.15131 0.00014 0.00000 0.00065 0.00062 2.15193 A16 1.98180 -0.00037 0.00000 -0.00153 -0.00156 1.98025 A17 2.17763 0.00012 0.00000 -0.00004 -0.00127 2.17636 A18 1.90468 0.00240 0.00000 0.02572 0.02581 1.93049 A19 2.19972 -0.00237 0.00000 -0.02240 -0.02361 2.17611 A20 2.15482 0.00025 0.00000 0.00426 0.00403 2.15884 A21 2.14511 0.00012 0.00000 0.00045 0.00022 2.14533 A22 1.98079 -0.00028 0.00000 -0.00210 -0.00233 1.97846 A23 1.88245 -0.00055 0.00000 -0.02290 -0.02656 1.85590 A24 1.23808 0.00114 0.00000 -0.01451 -0.01054 1.22755 A25 1.80777 -0.00156 0.00000 0.02232 0.02195 1.82971 A26 2.09716 -0.00262 0.00000 0.01609 0.01278 2.10993 A27 2.05862 0.00278 0.00000 0.01690 0.01947 2.07809 A28 2.09842 -0.00011 0.00000 -0.03110 -0.03035 2.06807 A29 1.28161 0.00307 0.00000 -0.03520 -0.03206 1.24955 A30 1.82605 0.00001 0.00000 0.01392 0.01075 1.83679 A31 1.82485 -0.00430 0.00000 -0.02989 -0.03111 1.79375 A32 1.96909 -0.00269 0.00000 0.04146 0.03719 2.00628 A33 2.22112 0.00033 0.00000 -0.02661 -0.02612 2.19500 A34 2.06376 0.00263 0.00000 -0.00040 0.00161 2.06536 D1 -1.79238 -0.01240 0.00000 0.01653 0.01052 -1.78186 D2 1.23991 -0.01007 0.00000 -0.01472 -0.02780 1.21212 D3 -0.61762 0.00257 0.00000 0.16268 0.16063 -0.45699 D4 -2.65195 0.00505 0.00000 0.14295 0.14236 -2.50959 D5 1.57730 0.00465 0.00000 0.18318 0.18168 1.75898 D6 0.65144 0.00042 0.00000 0.29357 0.29275 0.94419 D7 -1.38290 0.00289 0.00000 0.27384 0.27448 -1.10841 D8 2.84636 0.00250 0.00000 0.31408 0.31380 -3.12303 D9 -2.68374 0.00260 0.00000 0.15113 0.15274 -2.53101 D10 -0.76544 0.00028 0.00000 0.18589 0.18438 -0.58106 D11 1.41559 0.00115 0.00000 0.17744 0.17605 1.59164 D12 0.20082 -0.00362 0.00000 -0.18174 -0.18182 0.01899 D13 -2.84238 -0.00384 0.00000 -0.09676 -0.09774 -2.94012 D14 2.91149 0.00066 0.00000 -0.07926 -0.07882 2.83266 D15 -0.13171 0.00044 0.00000 0.00573 0.00526 -0.12645 D16 2.04442 -0.00040 0.00000 0.03053 0.02918 2.07361 D17 -2.87921 0.00012 0.00000 0.00475 0.00491 -2.87429 D18 0.00671 0.00030 0.00000 0.00834 0.00892 0.01562 D19 -0.64954 -0.00496 0.00000 -0.07456 -0.07683 -0.72637 D20 0.71002 -0.00445 0.00000 -0.10034 -0.10110 0.60892 D21 -2.68726 -0.00426 0.00000 -0.09675 -0.09709 -2.78435 D22 1.01770 0.00586 0.00000 0.07576 0.07581 1.09351 D23 -0.71440 0.00406 0.00000 0.08326 0.08580 -0.62860 D24 2.69181 0.00255 0.00000 0.01765 0.02001 2.71181 D25 -2.01882 0.00555 0.00000 0.16569 0.16410 -1.85472 D26 2.53227 0.00375 0.00000 0.17320 0.17409 2.70636 D27 -0.34471 0.00225 0.00000 0.10759 0.10830 -0.23641 D28 0.19442 -0.00073 0.00000 -0.04639 -0.04597 0.14844 D29 -2.99239 -0.00034 0.00000 -0.03246 -0.03204 -3.02444 D30 3.00197 -0.00045 0.00000 0.00533 0.00491 3.00688 D31 -0.18484 -0.00005 0.00000 0.01926 0.01884 -0.16600 D32 -0.85214 0.00313 0.00000 0.14491 0.14528 -0.70686 D33 2.33839 0.00004 0.00000 0.07551 0.07435 2.41274 D34 2.60004 0.00341 0.00000 0.09937 0.09977 2.69981 D35 -0.49261 0.00032 0.00000 0.02996 0.02883 -0.46378 D36 -3.13065 -0.00802 0.00000 -0.13750 -0.13937 3.01316 D37 -1.77139 -0.00511 0.00000 -0.16366 -0.16422 -1.93561 D38 1.13166 -0.00404 0.00000 -0.10964 -0.10879 1.02287 D39 -0.29315 -0.00881 0.00000 -0.09316 -0.09509 -0.38824 D40 1.06611 -0.00590 0.00000 -0.11932 -0.11993 0.94618 D41 -2.31402 -0.00484 0.00000 -0.06531 -0.06450 -2.37852 D42 3.11573 -0.00108 0.00000 -0.01750 -0.01732 3.09841 D43 0.05458 -0.00246 0.00000 -0.05982 -0.05965 -0.00506 D44 -0.08305 0.00268 0.00000 0.06507 0.06490 -0.01815 D45 3.13899 0.00130 0.00000 0.02275 0.02257 -3.12162 D46 1.40138 0.00302 0.00000 0.03354 0.03289 1.43427 D47 -0.34474 0.00242 0.00000 0.07229 0.07358 -0.27116 D48 3.05839 0.00181 0.00000 0.06137 0.06231 3.12070 D49 -1.69049 -0.00022 0.00000 -0.03777 -0.03882 -1.72931 D50 2.84657 -0.00082 0.00000 0.00098 0.00188 2.84844 D51 -0.03349 -0.00142 0.00000 -0.00995 -0.00940 -0.04288 Item Value Threshold Converged? Maximum Force 0.008707 0.000450 NO RMS Force 0.002544 0.000300 NO Maximum Displacement 0.313546 0.001800 NO RMS Displacement 0.075527 0.001200 NO Predicted change in Energy=-1.362917D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.394116 0.212380 -0.406368 2 8 0 1.379220 -1.193182 -0.040791 3 8 0 2.048640 0.301152 -1.688171 4 6 0 -0.443786 -1.320274 1.524603 5 1 0 -0.207730 -2.025466 2.319407 6 6 0 -0.897833 -1.876585 0.254192 7 1 0 -0.998756 -2.951473 0.156650 8 6 0 -1.368584 0.378285 -0.418064 9 6 0 -2.546985 0.868694 -0.810710 10 1 0 -2.936439 1.817761 -0.470482 11 1 0 -3.191037 0.368785 -1.520735 12 6 0 -0.548655 1.000906 0.673203 13 6 0 -0.384352 2.318635 0.845876 14 1 0 0.177821 2.750152 1.659348 15 1 0 -0.834625 3.056704 0.197191 16 6 0 0.029465 -0.042944 1.551319 17 1 0 0.667822 0.268536 2.379347 18 6 0 -0.950023 -1.009563 -0.779801 19 1 0 -0.889641 -1.271607 -1.830212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.452403 0.000000 3 O 1.441978 2.322717 0.000000 4 C 3.074990 2.406234 4.377571 0.000000 5 H 3.873463 2.963383 5.154128 1.088453 0.000000 6 C 3.170670 2.395626 4.146928 1.459309 2.182549 7 H 4.006594 2.964008 4.823853 2.200022 2.482081 8 C 2.767702 3.187832 3.646442 2.741225 3.823526 9 C 4.015784 4.501022 4.712941 3.829976 4.862706 10 H 4.618990 5.279709 5.351064 4.476711 5.477200 11 H 4.721219 5.051458 5.242788 4.435582 5.420262 12 C 2.358306 3.006744 3.579341 2.474623 3.461957 13 C 3.027767 4.028551 4.051060 3.702143 4.590610 14 H 3.490965 4.459116 4.550104 4.119820 4.836409 15 H 3.663570 4.797840 4.411448 4.590503 5.543036 16 C 2.400000 2.383211 3.832722 1.362443 2.139302 17 H 2.879386 2.915437 4.295628 2.119099 2.456141 18 C 2.669754 2.450556 3.396334 2.379726 3.344869 19 H 3.073288 2.890659 3.335752 3.384662 4.272311 6 7 8 9 10 6 C 0.000000 7 H 1.084013 0.000000 8 C 2.399578 3.399170 0.000000 9 C 3.374948 4.233967 1.335402 0.000000 10 H 4.281268 5.185894 2.129085 1.080813 0.000000 11 H 3.667538 4.317850 2.130095 1.081132 1.807590 12 C 2.928728 4.011324 1.500269 2.492550 2.770701 13 C 4.267742 5.350380 2.516191 3.086031 2.914931 14 H 4.953603 6.012566 3.511803 4.131058 3.886405 15 H 4.934022 6.010555 2.799567 2.955576 2.529504 16 C 2.429949 3.385539 2.451621 3.612251 4.043079 17 H 3.401338 4.252802 3.461865 4.568549 4.848951 18 C 1.350405 2.156463 1.494045 2.465582 3.469191 19 H 2.170439 2.604127 2.223891 2.892587 3.947460 11 12 13 14 15 11 H 0.000000 12 C 3.492152 0.000000 13 C 4.156951 1.339112 0.000000 14 H 5.208938 2.135441 1.078880 0.000000 15 H 3.965962 2.129477 1.080871 1.804695 0.000000 16 C 4.469750 1.481530 2.499190 2.799119 3.491150 17 H 5.487393 2.219709 2.767944 2.630003 3.846171 18 C 2.733308 2.512828 3.746960 4.621356 4.183581 19 H 2.843076 3.398187 4.506285 5.430566 4.779922 16 17 18 19 16 C 0.000000 17 H 1.090941 0.000000 18 C 2.707003 3.772423 0.000000 19 H 3.713370 4.745326 1.084286 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 1.349727 0.602383 -0.034697 2 8 0 1.641671 -0.812813 0.111797 3 8 0 2.182622 1.089450 -1.106309 4 6 0 -0.338994 -1.660253 1.183607 5 1 0 -0.075300 -2.434767 1.901468 6 6 0 -0.385477 -2.044616 -0.223407 7 1 0 -0.177112 -3.073175 -0.494946 8 6 0 -1.305919 0.129136 -0.654179 9 6 0 -2.478472 0.403600 -1.231317 10 1 0 -3.162237 1.151972 -0.856402 11 1 0 -2.823441 -0.080891 -2.134153 12 6 0 -0.897756 0.695895 0.673598 13 6 0 -1.124634 1.955686 1.066886 14 1 0 -0.858093 2.335839 2.040755 15 1 0 -1.626780 2.683641 0.445425 16 6 0 -0.235826 -0.339376 1.501243 17 1 0 0.132011 -0.059034 2.489299 18 6 0 -0.473972 -1.026583 -1.106227 19 1 0 -0.152734 -1.055752 -2.141423 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3739268 1.0736321 0.9227191 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4406092391 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999457 -0.002367 -0.004358 -0.032560 Ang= -3.77 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) = 0.678320315930E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 1.0020 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 0.046220112 -0.030135337 -0.038015909 2 8 0.020093034 -0.003280145 0.008555657 3 8 -0.001926045 0.027756254 -0.006348702 4 6 0.007426127 -0.000363104 0.005781690 5 1 -0.001476085 -0.000359010 0.001241813 6 6 -0.004733938 -0.001806360 0.000117656 7 1 0.004347342 -0.001097720 -0.000944109 8 6 0.003644133 -0.002039249 0.004988465 9 6 0.003348984 0.003888266 -0.006114210 10 1 -0.000467739 -0.000061353 0.000333750 11 1 -0.000110721 -0.000022446 -0.000170979 12 6 -0.000911038 -0.006325063 -0.004892901 13 6 -0.004139615 0.000913416 0.001778155 14 1 0.000193152 0.000128131 0.000076159 15 1 0.000298564 0.000278490 0.000126712 16 6 -0.032771360 0.006420804 0.041874300 17 1 -0.001533329 0.003275688 -0.000107945 18 6 -0.032864978 0.004782053 -0.008450757 19 1 -0.004636602 -0.001953316 0.000171155 ------------------------------------------------------------------- Cartesian Forces: Max 0.046220112 RMS 0.013380426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050165226 RMS 0.006268359 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 --- -0.00806 0.00657 0.01020 0.01194 0.01688 Eigenvalues --- 0.01809 0.01898 0.02004 0.02114 0.02441 Eigenvalues --- 0.02595 0.03678 0.03870 0.04441 0.04570 Eigenvalues --- 0.05005 0.05790 0.07727 0.07900 0.08558 Eigenvalues --- 0.08610 0.09576 0.10188 0.10577 0.10735 Eigenvalues --- 0.10848 0.11082 0.12370 0.15026 0.15797 Eigenvalues --- 0.17613 0.25899 0.26195 0.26839 0.26885 Eigenvalues --- 0.26929 0.27651 0.27936 0.28034 0.35295 Eigenvalues --- 0.36148 0.38047 0.39664 0.43549 0.52906 Eigenvalues --- 0.59109 0.65379 0.75276 0.766611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D7 D8 D1 A3 1 0.44520 0.43918 0.42914 0.33237 -0.32954 D32 D38 D33 D36 D12 1 -0.12779 0.12757 -0.12619 0.11382 -0.10085 RFO step: Lambda0=1.245764522D-05 Lambda=-1.33517887D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08542296 RMS(Int)= 0.01557426 Iteration 2 RMS(Cart)= 0.01598886 RMS(Int)= 0.00193638 Iteration 3 RMS(Cart)= 0.00180293 RMS(Int)= 0.00104006 Iteration 4 RMS(Cart)= 0.00001620 RMS(Int)= 0.00103990 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00103990 Iteration 1 RMS(Cart)= 0.00010927 RMS(Int)= 0.00004797 Iteration 2 RMS(Cart)= 0.00002185 RMS(Int)= 0.00005166 Iteration 3 RMS(Cart)= 0.00000437 RMS(Int)= 0.00005320 Iteration 4 RMS(Cart)= 0.00000087 RMS(Int)= 0.00005353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74464 0.00545 0.00000 0.01019 0.01095 2.75559 R2 2.72494 0.00648 0.00000 0.00832 0.00832 2.73327 R3 4.53534 0.05017 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.02730 0.00000 0.00000 0.00000 4.63088 R5 2.05688 0.00082 0.00000 -0.00170 -0.00170 2.05518 R6 2.75769 0.00611 0.00000 0.00842 0.00841 2.76610 R7 2.57464 0.00019 0.00000 -0.01678 -0.01730 2.55735 R8 2.04849 0.00077 0.00000 0.00596 0.00596 2.05445 R9 2.55190 0.00543 0.00000 0.00812 0.00855 2.56045 R10 2.52354 0.00070 0.00000 0.00339 0.00339 2.52694 R11 2.83510 0.00091 0.00000 -0.01289 -0.01265 2.82245 R12 2.82334 -0.00147 0.00000 -0.02260 -0.02384 2.79949 R13 2.04244 0.00022 0.00000 0.00059 0.00059 2.04303 R14 2.04304 0.00019 0.00000 0.00057 0.00057 2.04361 R15 2.53056 0.00111 0.00000 0.00753 0.00753 2.53809 R16 2.79969 0.00316 0.00000 0.00665 0.00747 2.80715 R17 2.03879 0.00021 0.00000 0.00093 0.00093 2.03971 R18 2.04255 -0.00001 0.00000 -0.00171 -0.00171 2.04084 R19 2.06158 -0.00004 0.00000 0.00117 0.00117 2.06275 R20 2.04900 0.00005 0.00000 0.00041 0.00041 2.04941 A1 1.86291 0.00668 0.00000 0.04803 0.04653 1.90944 A2 1.25129 -0.00640 0.00000 -0.02861 -0.02900 1.22229 A3 2.99820 0.00175 0.00000 0.08504 0.08422 3.08242 A4 1.43168 0.00766 0.00000 0.11432 0.11396 1.54564 A5 2.04450 0.00088 0.00000 0.01733 0.01694 2.06144 A6 2.11503 0.00003 0.00000 0.02515 0.02473 2.13975 A7 2.07435 -0.00018 0.00000 -0.02292 -0.02379 2.05056 A8 2.07751 -0.00096 0.00000 -0.02205 -0.02314 2.05438 A9 2.01955 0.00215 0.00000 0.03392 0.03318 2.05273 A10 2.17019 -0.00114 0.00000 -0.02708 -0.02847 2.14173 A11 2.14567 -0.00176 0.00000 0.02267 0.02428 2.16995 A12 2.11433 -0.00032 0.00000 0.00595 0.00670 2.12103 A13 1.99162 0.00198 0.00000 -0.01254 -0.01684 1.97478 A14 2.15063 0.00025 0.00000 0.00356 0.00349 2.15413 A15 2.15193 -0.00008 0.00000 -0.00139 -0.00146 2.15047 A16 1.98025 -0.00017 0.00000 -0.00163 -0.00169 1.97856 A17 2.17636 -0.00209 0.00000 -0.02743 -0.02786 2.14850 A18 1.93049 0.00297 0.00000 0.05663 0.05647 1.98696 A19 2.17611 -0.00091 0.00000 -0.03017 -0.03058 2.14553 A20 2.15884 -0.00020 0.00000 -0.00056 -0.00060 2.15824 A21 2.14533 0.00051 0.00000 0.00745 0.00741 2.15274 A22 1.97846 -0.00030 0.00000 -0.00635 -0.00639 1.97207 A23 1.85590 0.00198 0.00000 0.03911 0.03784 1.89373 A24 1.22755 0.00048 0.00000 0.00740 0.00860 1.23615 A25 1.82971 -0.00214 0.00000 -0.02665 -0.02714 1.80257 A26 2.10993 -0.00195 0.00000 0.00366 0.00277 2.11270 A27 2.07809 0.00062 0.00000 0.02748 0.02779 2.10588 A28 2.06807 0.00118 0.00000 -0.03949 -0.03962 2.02845 A29 1.24955 0.00310 0.00000 -0.02615 -0.02336 1.22619 A30 1.83679 -0.00302 0.00000 -0.04133 -0.04316 1.79364 A31 1.79375 -0.00152 0.00000 0.02610 0.02666 1.82041 A32 2.00628 -0.00154 0.00000 0.05018 0.04884 2.05512 A33 2.19500 -0.00108 0.00000 -0.04651 -0.04628 2.14872 A34 2.06536 0.00276 0.00000 0.00324 0.00372 2.06909 D1 -1.78186 -0.00857 0.00000 -0.09851 -0.09955 -1.88141 D2 1.21212 -0.00706 0.00000 -0.01338 -0.01390 1.19822 D3 -0.45699 0.00247 0.00000 0.12716 0.12691 -0.33008 D4 -2.50959 0.00499 0.00000 0.13196 0.13133 -2.37826 D5 1.75898 0.00309 0.00000 0.16608 0.16518 1.92416 D6 0.94419 0.00230 0.00000 0.13908 0.13946 1.08365 D7 -1.10841 0.00482 0.00000 0.14388 0.14388 -0.96454 D8 -3.12303 0.00291 0.00000 0.17800 0.17773 -2.94530 D9 -2.53101 -0.00337 0.00000 0.03297 0.03306 -2.49795 D10 -0.58106 -0.00376 0.00000 0.09258 0.09387 -0.48719 D11 1.59164 -0.00276 0.00000 0.08984 0.09056 1.68220 D12 0.01899 -0.00231 0.00000 -0.15016 -0.14987 -0.13088 D13 -2.94012 -0.00244 0.00000 -0.06114 -0.06160 -3.00172 D14 2.83266 0.00007 0.00000 -0.08230 -0.08148 2.75118 D15 -0.12645 -0.00006 0.00000 0.00671 0.00679 -0.11966 D16 2.07361 -0.00124 0.00000 -0.00778 -0.00795 2.06566 D17 -2.87429 0.00010 0.00000 0.02281 0.02335 -2.85094 D18 0.01562 -0.00039 0.00000 -0.02091 -0.02136 -0.00574 D19 -0.72637 -0.00388 0.00000 -0.07645 -0.07754 -0.80390 D20 0.60892 -0.00254 0.00000 -0.04585 -0.04624 0.56268 D21 -2.78435 -0.00303 0.00000 -0.08957 -0.09095 -2.87530 D22 1.09351 0.00121 0.00000 -0.01317 -0.01388 1.07962 D23 -0.62860 0.00293 0.00000 0.05802 0.06087 -0.56773 D24 2.71181 0.00179 0.00000 0.01538 0.01794 2.72976 D25 -1.85472 0.00103 0.00000 0.08005 0.07803 -1.77669 D26 2.70636 0.00275 0.00000 0.15125 0.15278 2.85914 D27 -0.23641 0.00161 0.00000 0.10861 0.10985 -0.12656 D28 0.14844 -0.00035 0.00000 -0.05941 -0.05999 0.08845 D29 -3.02444 0.00002 0.00000 -0.03684 -0.03741 -3.06185 D30 3.00688 -0.00050 0.00000 0.00919 0.00977 3.01664 D31 -0.16600 -0.00013 0.00000 0.03176 0.03234 -0.13366 D32 -0.70686 0.00235 0.00000 0.21803 0.21926 -0.48759 D33 2.41274 0.00063 0.00000 0.17068 0.17201 2.58476 D34 2.69981 0.00279 0.00000 0.15153 0.15180 2.85161 D35 -0.46378 0.00107 0.00000 0.10418 0.10455 -0.35922 D36 3.01316 -0.00598 0.00000 -0.17423 -0.17248 2.84068 D37 -1.93561 -0.00404 0.00000 -0.21204 -0.21177 -2.14737 D38 1.02287 -0.00341 0.00000 -0.17937 -0.17725 0.84562 D39 -0.38824 -0.00667 0.00000 -0.10617 -0.10405 -0.49229 D40 0.94618 -0.00472 0.00000 -0.14397 -0.14333 0.80285 D41 -2.37852 -0.00409 0.00000 -0.11131 -0.10882 -2.48734 D42 3.09841 -0.00086 0.00000 -0.01016 -0.00895 3.08946 D43 -0.00506 -0.00110 0.00000 -0.02891 -0.02771 -0.03277 D44 -0.01815 0.00106 0.00000 0.04268 0.04148 0.02333 D45 -3.12162 0.00082 0.00000 0.02393 0.02273 -3.09890 D46 1.43427 0.00333 0.00000 0.02530 0.02445 1.45872 D47 -0.27116 0.00014 0.00000 -0.02466 -0.02479 -0.29595 D48 3.12070 0.00071 0.00000 0.00942 0.00880 3.12950 D49 -1.72931 0.00160 0.00000 -0.02200 -0.02267 -1.75199 D50 2.84844 -0.00159 0.00000 -0.07195 -0.07191 2.77653 D51 -0.04288 -0.00103 0.00000 -0.03788 -0.03832 -0.08120 Item Value Threshold Converged? Maximum Force 0.006478 0.000450 NO RMS Force 0.002259 0.000300 NO Maximum Displacement 0.419662 0.001800 NO RMS Displacement 0.102159 0.001200 NO Predicted change in Energy=-1.053368D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.422039 0.233755 -0.429166 2 8 0 1.299520 -1.187162 -0.125317 3 8 0 2.158539 0.399529 -1.662904 4 6 0 -0.359423 -1.348950 1.564396 5 1 0 -0.102563 -2.043655 2.360753 6 6 0 -0.912716 -1.895360 0.324277 7 1 0 -0.924957 -2.976374 0.209405 8 6 0 -1.404133 0.365488 -0.415125 9 6 0 -2.501977 0.948489 -0.908023 10 1 0 -2.832337 1.936522 -0.619082 11 1 0 -3.142984 0.479549 -1.641988 12 6 0 -0.555933 0.946679 0.668176 13 6 0 -0.448720 2.267510 0.886861 14 1 0 0.124246 2.695457 1.695323 15 1 0 -0.942765 3.011713 0.279890 16 6 0 0.084804 -0.070874 1.540353 17 1 0 0.723510 0.311503 2.338691 18 6 0 -1.073796 -1.046257 -0.719232 19 1 0 -1.111717 -1.376664 -1.751482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.458197 0.000000 3 O 1.446382 2.370585 0.000000 4 C 3.106904 2.373478 4.451154 0.000000 5 H 3.910838 2.979926 5.222216 1.087555 0.000000 6 C 3.248367 2.365940 4.318334 1.463760 2.196719 7 H 4.027541 2.874303 4.940668 2.191879 2.484872 8 C 2.829275 3.131206 3.775015 2.819436 3.899173 9 C 4.017220 4.430013 4.753063 3.997702 5.039346 10 H 4.586415 5.203216 5.325482 4.655879 5.672116 11 H 4.729777 4.981372 5.302168 4.623042 5.624291 12 C 2.371664 2.936940 3.619622 2.472193 3.465899 13 C 3.060690 4.001950 4.097371 3.680463 4.569280 14 H 3.501099 4.446429 4.548331 4.075330 4.790973 15 H 3.716464 4.777299 4.496225 4.583189 5.531064 16 C 2.400000 2.344374 3.844803 1.353290 2.144767 17 H 2.855699 2.940938 4.252036 2.128235 2.495927 18 C 2.819887 2.450556 3.664533 2.411827 3.380001 19 H 3.280532 2.914514 3.722537 3.400259 4.286461 6 7 8 9 10 6 C 0.000000 7 H 1.087169 0.000000 8 C 2.428918 3.433321 0.000000 9 C 3.483072 4.374950 1.337199 0.000000 10 H 4.388416 5.334889 2.132959 1.081126 0.000000 11 H 3.805323 4.504521 2.131151 1.081434 1.807099 12 C 2.884917 3.966988 1.493575 2.504295 2.796219 13 C 4.226261 5.308866 2.495129 3.029404 2.838846 14 H 4.902108 5.956378 3.495524 4.089787 3.830645 15 H 4.907365 5.988528 2.774601 2.845905 2.352587 16 C 2.408867 3.351562 2.496246 3.704739 4.147592 17 H 3.406662 4.249874 3.480414 4.620679 4.902363 18 C 1.354929 2.147061 1.481428 2.460560 3.464025 19 H 2.148819 2.537525 2.215051 2.837355 3.901290 11 12 13 14 15 11 H 0.000000 12 C 3.499700 0.000000 13 C 4.104990 1.343098 0.000000 14 H 5.169399 2.139136 1.079370 0.000000 15 H 3.866061 2.136532 1.079969 1.800550 0.000000 16 C 4.566058 1.485481 2.485908 2.770950 3.485256 17 H 5.551921 2.197964 2.703312 2.540921 3.782363 18 C 2.731502 2.482917 3.735145 4.611487 4.181212 19 H 2.753827 3.400230 4.547573 5.476335 4.838684 16 17 18 19 16 C 0.000000 17 H 1.091559 0.000000 18 C 2.720194 3.797989 0.000000 19 H 3.738039 4.790353 1.084503 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 1.399467 0.564939 -0.035620 2 8 0 1.535521 -0.886295 -0.077448 3 8 0 2.286982 1.159056 -1.010999 4 6 0 -0.318722 -1.747130 1.128431 5 1 0 -0.061257 -2.567431 1.794460 6 6 0 -0.515234 -2.046706 -0.290804 7 1 0 -0.273407 -3.049558 -0.633942 8 6 0 -1.346246 0.211807 -0.619705 9 6 0 -2.440518 0.707484 -1.207050 10 1 0 -3.021815 1.520089 -0.794010 11 1 0 -2.826572 0.338811 -2.147550 12 6 0 -0.846525 0.633799 0.723042 13 6 0 -1.067082 1.854803 1.237254 14 1 0 -0.750566 2.154123 2.224810 15 1 0 -1.596209 2.634439 0.709499 16 6 0 -0.163844 -0.448748 1.477158 17 1 0 0.227434 -0.179229 2.459890 18 6 0 -0.670801 -1.000631 -1.137775 19 1 0 -0.455271 -1.060420 -2.198962 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3480461 1.0587401 0.9027094 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 348.2858180626 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998996 -0.037450 -0.011493 0.021734 Ang= -5.14 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) = 0.579483356369E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 1.0017 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 0.044237677 -0.032169106 -0.041130017 2 8 0.022302638 0.004727505 -0.003850105 3 8 -0.005229656 0.021581106 0.003644381 4 6 -0.002055852 -0.004704329 0.002229133 5 1 -0.000341249 -0.000144861 -0.000048491 6 6 0.002406753 -0.000657505 -0.004212365 7 1 0.000032268 -0.000170020 0.000104224 8 6 0.003403698 -0.004432446 0.004005705 9 6 0.003066567 0.002857966 -0.003136201 10 1 -0.000117474 -0.000146911 -0.000134710 11 1 0.000132364 -0.000015956 0.000019062 12 6 -0.003578874 0.002519485 -0.000111758 13 6 -0.000955580 -0.000773184 0.001394909 14 1 -0.000043847 -0.000018536 0.000046858 15 1 -0.000011324 0.000069729 -0.000090949 16 6 -0.031663361 0.017059504 0.042677266 17 1 0.000058177 0.000207311 0.000075289 18 6 -0.027241783 -0.005365023 -0.000834674 19 1 -0.004401143 -0.000424729 -0.000647557 ------------------------------------------------------------------- Cartesian Forces: Max 0.044237677 RMS 0.013101422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050244395 RMS 0.006086394 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 --- -0.00809 0.00435 0.01024 0.01183 0.01697 Eigenvalues --- 0.01810 0.01911 0.02013 0.02110 0.02468 Eigenvalues --- 0.02617 0.03639 0.03868 0.04441 0.04575 Eigenvalues --- 0.04938 0.05889 0.07800 0.08052 0.08559 Eigenvalues --- 0.08614 0.09690 0.10244 0.10544 0.10742 Eigenvalues --- 0.10857 0.11423 0.12478 0.15304 0.15922 Eigenvalues --- 0.17704 0.25947 0.26212 0.26842 0.26891 Eigenvalues --- 0.26936 0.27673 0.27937 0.28035 0.35593 Eigenvalues --- 0.36200 0.38184 0.40069 0.44094 0.52946 Eigenvalues --- 0.59512 0.65548 0.75314 0.766751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D7 D8 D1 A3 1 0.43461 0.42680 0.41444 0.33920 -0.33221 D32 D33 D38 D36 D34 1 -0.15024 -0.14493 0.14435 0.12889 -0.11020 RFO step: Lambda0=2.950286709D-04 Lambda=-1.02795966D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08343832 RMS(Int)= 0.01491465 Iteration 2 RMS(Cart)= 0.00609623 RMS(Int)= 0.00237197 Iteration 3 RMS(Cart)= 0.00011542 RMS(Int)= 0.00211130 Iteration 4 RMS(Cart)= 0.00000317 RMS(Int)= 0.00211130 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00211130 Iteration 1 RMS(Cart)= 0.00026746 RMS(Int)= 0.00006235 Iteration 2 RMS(Cart)= 0.00001935 RMS(Int)= 0.00006463 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00006516 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00006525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75559 -0.00305 0.00000 -0.00336 -0.00220 2.75339 R2 2.73327 -0.00330 0.00000 -0.00700 -0.00700 2.72626 R3 4.53534 0.05024 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.02536 0.00000 0.00000 0.00000 4.63088 R5 2.05518 -0.00002 0.00000 -0.00023 -0.00023 2.05495 R6 2.76610 0.00384 0.00000 -0.00074 0.00122 2.76733 R7 2.55735 0.00735 0.00000 0.00857 0.00910 2.56645 R8 2.05445 0.00016 0.00000 0.00197 0.00197 2.05642 R9 2.56045 -0.00118 0.00000 -0.01343 -0.01207 2.54838 R10 2.52694 -0.00016 0.00000 0.00474 0.00474 2.53168 R11 2.82245 0.00257 0.00000 -0.00441 -0.00387 2.81857 R12 2.79949 0.00184 0.00000 -0.00582 -0.00724 2.79226 R13 2.04303 -0.00013 0.00000 -0.00106 -0.00106 2.04198 R14 2.04361 -0.00008 0.00000 0.00000 0.00000 2.04361 R15 2.53809 -0.00057 0.00000 -0.00047 -0.00047 2.53762 R16 2.80715 0.00069 0.00000 -0.00712 -0.00515 2.80201 R17 2.03971 0.00000 0.00000 -0.00048 -0.00048 2.03924 R18 2.04084 0.00010 0.00000 -0.00062 -0.00062 2.04022 R19 2.06275 0.00016 0.00000 -0.00114 -0.00114 2.06161 R20 2.04941 0.00090 0.00000 0.00396 0.00396 2.05338 A1 1.90944 0.00002 0.00000 -0.06125 -0.05646 1.85297 A2 1.22229 -0.00038 0.00000 0.06403 0.05966 1.28195 A3 3.08242 -0.00140 0.00000 -0.01194 -0.01849 3.06393 A4 1.54564 0.00941 0.00000 0.15288 0.14953 1.69516 A5 2.06144 -0.00113 0.00000 -0.00763 -0.00711 2.05433 A6 2.13975 -0.00078 0.00000 -0.00077 -0.00050 2.13926 A7 2.05056 0.00218 0.00000 0.01860 0.01666 2.06723 A8 2.05438 0.00025 0.00000 -0.00461 -0.00498 2.04939 A9 2.05273 0.00084 0.00000 0.01010 0.00978 2.06251 A10 2.14173 -0.00036 0.00000 -0.00120 -0.00077 2.14096 A11 2.16995 -0.00437 0.00000 -0.01624 -0.01519 2.15476 A12 2.12103 -0.00133 0.00000 -0.01059 -0.00938 2.11165 A13 1.97478 0.00570 0.00000 0.03774 0.03382 2.00859 A14 2.15413 0.00032 0.00000 0.00599 0.00598 2.16010 A15 2.15047 -0.00025 0.00000 -0.00159 -0.00161 2.14887 A16 1.97856 -0.00007 0.00000 -0.00433 -0.00434 1.97421 A17 2.14850 0.00152 0.00000 0.00439 0.00413 2.15263 A18 1.98696 -0.00168 0.00000 0.00825 0.00886 1.99582 A19 2.14553 0.00009 0.00000 -0.01360 -0.01404 2.13150 A20 2.15824 -0.00002 0.00000 -0.00114 -0.00116 2.15708 A21 2.15274 0.00001 0.00000 0.00346 0.00345 2.15618 A22 1.97207 0.00002 0.00000 -0.00217 -0.00218 1.96988 A23 1.89373 -0.00230 0.00000 0.01462 0.01014 1.90387 A24 1.23615 0.00352 0.00000 0.03372 0.03569 1.27184 A25 1.80257 -0.00070 0.00000 -0.02002 -0.01833 1.78423 A26 2.11270 -0.00267 0.00000 -0.00685 -0.00833 2.10438 A27 2.10588 0.00060 0.00000 -0.01627 -0.01500 2.09088 A28 2.02845 0.00202 0.00000 0.01732 0.01749 2.04594 A29 1.22619 0.00691 0.00000 0.00741 0.00985 1.23604 A30 1.79364 -0.00379 0.00000 -0.04992 -0.05469 1.73894 A31 1.82041 -0.00239 0.00000 0.00919 0.01027 1.83068 A32 2.05512 -0.00282 0.00000 0.02790 0.02469 2.07981 A33 2.14872 0.00138 0.00000 0.00525 0.00647 2.15519 A34 2.06909 0.00132 0.00000 -0.02629 -0.02542 2.04367 D1 -1.88141 -0.00696 0.00000 -0.04464 -0.05051 -1.93192 D2 1.19822 -0.00841 0.00000 -0.05662 -0.06919 1.12903 D3 -0.33008 0.00285 0.00000 0.17564 0.17527 -0.15480 D4 -2.37826 0.00453 0.00000 0.17957 0.17854 -2.19972 D5 1.92416 0.00181 0.00000 0.15202 0.15174 2.07590 D6 1.08365 0.00101 0.00000 0.25761 0.25770 1.34135 D7 -0.96454 0.00268 0.00000 0.26154 0.26097 -0.70357 D8 -2.94530 -0.00003 0.00000 0.23400 0.23416 -2.71114 D9 -2.49795 0.00074 0.00000 0.13650 0.13843 -2.35952 D10 -0.48719 -0.00060 0.00000 0.18131 0.18131 -0.30588 D11 1.68220 -0.00195 0.00000 0.13272 0.13326 1.81546 D12 -0.13088 0.00085 0.00000 -0.05259 -0.05327 -0.18415 D13 -3.00172 -0.00192 0.00000 -0.06891 -0.06918 -3.07090 D14 2.75118 0.00184 0.00000 -0.01147 -0.01344 2.73773 D15 -0.11966 -0.00092 0.00000 -0.02779 -0.02935 -0.14901 D16 2.06566 -0.00174 0.00000 -0.02720 -0.02751 2.03815 D17 -2.85094 0.00061 0.00000 0.01931 0.01845 -2.83249 D18 -0.00574 0.00076 0.00000 -0.00105 -0.00086 -0.00660 D19 -0.80390 -0.00276 0.00000 -0.06940 -0.06852 -0.87242 D20 0.56268 -0.00041 0.00000 -0.02288 -0.02256 0.54012 D21 -2.87530 -0.00025 0.00000 -0.04324 -0.04188 -2.91718 D22 1.07962 0.00352 0.00000 0.04595 0.04241 1.12203 D23 -0.56773 0.00361 0.00000 0.10978 0.11017 -0.45756 D24 2.72976 0.00448 0.00000 0.06031 0.05933 2.78909 D25 -1.77669 0.00050 0.00000 0.02919 0.02618 -1.75051 D26 2.85914 0.00059 0.00000 0.09301 0.09394 2.95309 D27 -0.12656 0.00145 0.00000 0.04354 0.04311 -0.08345 D28 0.08845 -0.00035 0.00000 -0.04492 -0.04443 0.04402 D29 -3.06185 -0.00037 0.00000 -0.03425 -0.03377 -3.09562 D30 3.01664 0.00031 0.00000 0.02552 0.02504 3.04168 D31 -0.13366 0.00029 0.00000 0.03619 0.03571 -0.09796 D32 -0.48759 0.00096 0.00000 0.16423 0.16395 -0.32364 D33 2.58476 -0.00003 0.00000 0.14847 0.14830 2.73306 D34 2.85161 0.00100 0.00000 0.10367 0.10252 2.95414 D35 -0.35922 0.00001 0.00000 0.08792 0.08687 -0.27235 D36 2.84068 -0.00690 0.00000 -0.18314 -0.18238 2.65830 D37 -2.14737 -0.00114 0.00000 -0.19641 -0.19769 -2.34507 D38 0.84562 -0.00194 0.00000 -0.14664 -0.14749 0.69813 D39 -0.49229 -0.00737 0.00000 -0.12544 -0.12352 -0.61580 D40 0.80285 -0.00160 0.00000 -0.13871 -0.13883 0.66402 D41 -2.48734 -0.00240 0.00000 -0.08894 -0.08863 -2.57597 D42 3.08946 -0.00063 0.00000 -0.00553 -0.00535 3.08410 D43 -0.03277 -0.00061 0.00000 -0.01556 -0.01538 -0.04816 D44 0.02333 0.00052 0.00000 0.01070 0.01052 0.03385 D45 -3.09890 0.00053 0.00000 0.00067 0.00049 -3.09840 D46 1.45872 0.00068 0.00000 0.02575 0.02219 1.48090 D47 -0.29595 0.00085 0.00000 -0.01179 -0.01094 -0.30689 D48 3.12950 0.00089 0.00000 0.01296 0.01304 -3.14065 D49 -1.75199 -0.00024 0.00000 0.01084 0.00755 -1.74444 D50 2.77653 -0.00007 0.00000 -0.02671 -0.02557 2.75096 D51 -0.08120 -0.00004 0.00000 -0.00195 -0.00160 -0.08280 Item Value Threshold Converged? Maximum Force 0.007413 0.000450 NO RMS Force 0.002016 0.000300 NO Maximum Displacement 0.386012 0.001800 NO RMS Displacement 0.082009 0.001200 NO Predicted change in Energy=-8.143003D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.490438 0.258823 -0.401993 2 8 0 1.245512 -1.173916 -0.300962 3 8 0 2.223678 0.455485 -1.628777 4 6 0 -0.308744 -1.354472 1.571838 5 1 0 -0.035473 -2.039092 2.371292 6 6 0 -0.910428 -1.923546 0.364105 7 1 0 -0.890878 -3.006284 0.256876 8 6 0 -1.420873 0.336816 -0.393621 9 6 0 -2.444557 0.983096 -0.967393 10 1 0 -2.718412 2.001887 -0.733522 11 1 0 -3.083720 0.532476 -1.714323 12 6 0 -0.569923 0.931034 0.677562 13 6 0 -0.500915 2.250297 0.918465 14 1 0 0.073069 2.680808 1.724505 15 1 0 -1.020802 2.991977 0.330888 16 6 0 0.114294 -0.064390 1.537533 17 1 0 0.748780 0.319565 2.337651 18 6 0 -1.176424 -1.094759 -0.665907 19 1 0 -1.315986 -1.434907 -1.688415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.457031 0.000000 3 O 1.442677 2.318373 0.000000 4 C 3.120222 2.440429 4.464644 0.000000 5 H 3.911512 3.087133 5.227546 1.087432 0.000000 6 C 3.333737 2.377464 4.410668 1.464407 2.192646 7 H 4.094594 2.869306 5.023942 2.190089 2.477485 8 C 2.912368 3.066024 3.849993 2.821403 3.899874 9 C 4.040845 4.325903 4.744283 4.058770 5.107262 10 H 4.567559 5.097600 5.255197 4.731419 5.759127 11 H 4.766552 4.863292 5.308646 4.696798 5.709380 12 C 2.421238 2.946884 3.653705 2.468092 3.460637 13 C 3.110477 4.032647 4.139227 3.668539 4.552603 14 H 3.520928 4.509549 4.563078 4.056177 4.765246 15 H 3.783328 4.784358 4.560782 4.575871 5.517769 16 C 2.400000 2.427090 3.839960 1.358105 2.148728 17 H 2.838907 3.072378 4.233952 2.123023 2.485850 18 C 3.002330 2.450556 3.858895 2.414088 3.379070 19 H 3.521309 2.924792 4.013273 3.413247 4.299532 6 7 8 9 10 6 C 0.000000 7 H 1.088210 0.000000 8 C 2.438020 3.446789 0.000000 9 C 3.546126 4.452853 1.339709 0.000000 10 H 4.458993 5.422411 2.138130 1.080568 0.000000 11 H 3.882668 4.606192 2.132509 1.081431 1.804048 12 C 2.891855 3.972714 1.491524 2.494562 2.784581 13 C 4.230364 5.312382 2.495857 2.989984 2.776340 14 H 4.900819 5.951986 3.494656 4.057952 3.780899 15 H 4.916874 6.000124 2.781160 2.783561 2.234978 16 C 2.425582 3.362319 2.499412 3.730898 4.177489 17 H 3.417514 4.251984 3.488200 4.643380 4.927852 18 C 1.348543 2.141727 1.477599 2.452862 3.459987 19 H 2.148508 2.536553 2.196928 2.764106 3.832776 11 12 13 14 15 11 H 0.000000 12 C 3.492727 0.000000 13 C 4.068583 1.342852 0.000000 14 H 5.138695 2.138045 1.079119 0.000000 15 H 3.806266 2.137981 1.079639 1.798763 0.000000 16 C 4.599795 1.482758 2.473763 2.751866 3.476466 17 H 5.581386 2.206528 2.702507 2.531402 3.781574 18 C 2.717507 2.505312 3.762438 4.640065 4.209421 19 H 2.645024 3.428138 4.587035 5.524183 4.874630 16 17 18 19 16 C 0.000000 17 H 1.090955 0.000000 18 C 2.753681 3.837718 0.000000 19 H 3.785598 4.852899 1.086600 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 1.477931 0.502482 -0.010814 2 8 0 1.448995 -0.934222 -0.251606 3 8 0 2.381820 1.055729 -0.989701 4 6 0 -0.371868 -1.713255 1.174317 5 1 0 -0.143818 -2.525254 1.860728 6 6 0 -0.645452 -2.058839 -0.222182 7 1 0 -0.435284 -3.079292 -0.536357 8 6 0 -1.361076 0.240127 -0.605030 9 6 0 -2.352365 0.877246 -1.242405 10 1 0 -2.822247 1.777774 -0.873776 11 1 0 -2.765063 0.537288 -2.182406 12 6 0 -0.824712 0.669780 0.718736 13 6 0 -1.010800 1.898836 1.226716 14 1 0 -0.668934 2.198410 2.205430 15 1 0 -1.525817 2.689467 0.702046 16 6 0 -0.159635 -0.409104 1.488316 17 1 0 0.249401 -0.146226 2.464926 18 6 0 -0.847288 -1.054251 -1.098899 19 1 0 -0.742475 -1.167185 -2.174520 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3321326 1.0395032 0.8850631 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 347.1027870919 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999629 0.004184 -0.003249 0.026721 Ang= 3.12 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) = 0.503512019820E-01 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 1.0015 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 0.034913934 -0.032213507 -0.039989353 2 8 0.012344839 -0.001624121 0.004749323 3 8 0.002082990 0.029086752 -0.001155913 4 6 0.000968548 -0.000861850 0.000182376 5 1 0.000768411 -0.000021977 -0.000069267 6 6 0.003762514 -0.002192863 0.000779946 7 1 -0.001159911 0.000053682 0.000549170 8 6 0.000523784 0.000966802 0.000817575 9 6 0.002132368 0.000988754 -0.002061987 10 1 0.000126910 0.000044274 -0.000099055 11 1 -0.000036897 -0.000072662 0.000035641 12 6 -0.002565362 -0.000478411 0.001081128 13 6 0.000352712 0.000146609 0.000056246 14 1 0.000004276 0.000031993 0.000218276 15 1 -0.000280946 0.000124183 -0.000053206 16 6 -0.030762714 0.006706891 0.037747527 17 1 0.000352029 0.001496283 -0.000776281 18 6 -0.020244753 -0.000645178 -0.002241499 19 1 -0.003282734 -0.001535655 0.000229352 ------------------------------------------------------------------- Cartesian Forces: Max 0.039989353 RMS 0.011680158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044320353 RMS 0.005161164 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 --- -0.00901 0.00422 0.01027 0.01174 0.01697 Eigenvalues --- 0.01813 0.01910 0.02021 0.02112 0.02458 Eigenvalues --- 0.02616 0.03637 0.03932 0.04441 0.04575 Eigenvalues --- 0.04943 0.05934 0.07810 0.08268 0.08559 Eigenvalues --- 0.08623 0.09927 0.10292 0.10647 0.10758 Eigenvalues --- 0.10865 0.11747 0.12620 0.15502 0.16058 Eigenvalues --- 0.17801 0.25983 0.26227 0.26844 0.26894 Eigenvalues --- 0.26944 0.27696 0.27938 0.28036 0.35853 Eigenvalues --- 0.36344 0.38354 0.40422 0.45043 0.53052 Eigenvalues --- 0.59877 0.65832 0.75339 0.767221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D7 D8 A3 D1 1 0.45475 0.44242 0.43282 -0.33688 0.32809 D32 D33 D38 D36 D49 1 -0.12141 -0.11528 0.11286 0.09962 0.09713 RFO step: Lambda0=5.970389308D-04 Lambda=-7.10098355D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01159929 RMS(Int)= 0.06867000 Iteration 2 RMS(Cart)= 0.00181596 RMS(Int)= 0.06754147 Iteration 3 RMS(Cart)= 0.00175428 RMS(Int)= 0.06645129 Iteration 4 RMS(Cart)= 0.00169648 RMS(Int)= 0.06539708 Iteration 5 RMS(Cart)= 0.00162916 RMS(Int)= 0.06438449 Iteration 6 RMS(Cart)= 0.00155876 RMS(Int)= 0.06341537 Iteration 7 RMS(Cart)= 0.00149067 RMS(Int)= 0.06248838 Iteration 8 RMS(Cart)= 0.00142424 RMS(Int)= 0.06160252 Iteration 9 RMS(Cart)= 0.00136270 RMS(Int)= 0.06075478 Iteration 10 RMS(Cart)= 0.00130554 RMS(Int)= 0.05994247 Iteration 11 RMS(Cart)= 0.00125234 RMS(Int)= 0.05916312 Iteration 12 RMS(Cart)= 0.00120272 RMS(Int)= 0.05841454 Iteration 13 RMS(Cart)= 0.00115635 RMS(Int)= 0.05769471 Iteration 14 RMS(Cart)= 0.00111293 RMS(Int)= 0.05700181 Iteration 15 RMS(Cart)= 0.00107220 RMS(Int)= 0.05633418 Iteration 16 RMS(Cart)= 0.00103393 RMS(Int)= 0.05569030 Iteration 17 RMS(Cart)= 0.00099792 RMS(Int)= 0.05506876 Iteration 18 RMS(Cart)= 0.00096398 RMS(Int)= 0.05446828 Iteration 19 RMS(Cart)= 0.00093195 RMS(Int)= 0.05388769 Iteration 20 RMS(Cart)= 0.00090168 RMS(Int)= 0.05332589 Iteration 21 RMS(Cart)= 0.00087303 RMS(Int)= 0.05278188 Iteration 22 RMS(Cart)= 0.00084589 RMS(Int)= 0.05225473 Iteration 23 RMS(Cart)= 0.00082014 RMS(Int)= 0.05174357 Iteration 24 RMS(Cart)= 0.00079569 RMS(Int)= 0.05124761 Iteration 25 RMS(Cart)= 0.00077245 RMS(Int)= 0.05076608 Iteration 26 RMS(Cart)= 0.00075033 RMS(Int)= 0.05029831 Iteration 27 RMS(Cart)= 0.00072925 RMS(Int)= 0.04984363 Iteration 28 RMS(Cart)= 0.00070916 RMS(Int)= 0.04940144 Iteration 29 RMS(Cart)= 0.00068998 RMS(Int)= 0.04897117 Iteration 30 RMS(Cart)= 0.00067166 RMS(Int)= 0.04855230 Iteration 31 RMS(Cart)= 0.00065415 RMS(Int)= 0.04814432 Iteration 32 RMS(Cart)= 0.00063739 RMS(Int)= 0.04774676 Iteration 33 RMS(Cart)= 0.00062134 RMS(Int)= 0.04735918 Iteration 34 RMS(Cart)= 0.00060596 RMS(Int)= 0.04698117 Iteration 35 RMS(Cart)= 0.00059121 RMS(Int)= 0.04661233 Iteration 36 RMS(Cart)= 0.00057705 RMS(Int)= 0.04625230 Iteration 37 RMS(Cart)= 0.00056346 RMS(Int)= 0.04590073 Iteration 38 RMS(Cart)= 0.00055039 RMS(Int)= 0.04555729 Iteration 39 RMS(Cart)= 0.00053783 RMS(Int)= 0.04522167 Iteration 40 RMS(Cart)= 0.00052574 RMS(Int)= 0.04489357 Iteration 41 RMS(Cart)= 0.00051411 RMS(Int)= 0.04457272 Iteration 42 RMS(Cart)= 0.00050290 RMS(Int)= 0.04425885 Iteration 43 RMS(Cart)= 0.00049209 RMS(Int)= 0.04395170 Iteration 44 RMS(Cart)= 0.00048167 RMS(Int)= 0.04365104 Iteration 45 RMS(Cart)= 0.00047161 RMS(Int)= 0.04335665 Iteration 46 RMS(Cart)= 0.00046190 RMS(Int)= 0.04306830 Iteration 47 RMS(Cart)= 0.00045252 RMS(Int)= 0.04278579 Iteration 48 RMS(Cart)= 0.00044346 RMS(Int)= 0.04250893 Iteration 49 RMS(Cart)= 0.00043470 RMS(Int)= 0.04223752 Iteration 50 RMS(Cart)= 0.00042623 RMS(Int)= 0.04197139 Iteration 51 RMS(Cart)= 0.00041802 RMS(Int)= 0.04171037 Iteration 52 RMS(Cart)= 0.00041009 RMS(Int)= 0.04145430 Iteration 53 RMS(Cart)= 0.00040240 RMS(Int)= 0.04120302 Iteration 54 RMS(Cart)= 0.00039494 RMS(Int)= 0.04095638 Iteration 55 RMS(Cart)= 0.00038772 RMS(Int)= 0.04071424 Iteration 56 RMS(Cart)= 0.00038072 RMS(Int)= 0.04047647 Iteration 57 RMS(Cart)= 0.00037392 RMS(Int)= 0.04024293 Iteration 58 RMS(Cart)= 0.00036733 RMS(Int)= 0.04001350 Iteration 59 RMS(Cart)= 0.00036093 RMS(Int)= 0.03978806 Iteration 60 RMS(Cart)= 0.00035471 RMS(Int)= 0.03956649 Iteration 61 RMS(Cart)= 0.00034868 RMS(Int)= 0.03934869 Iteration 62 RMS(Cart)= 0.00034281 RMS(Int)= 0.03913455 Iteration 63 RMS(Cart)= 0.00033710 RMS(Int)= 0.03892396 Iteration 64 RMS(Cart)= 0.00033156 RMS(Int)= 0.03871684 Iteration 65 RMS(Cart)= 0.00032616 RMS(Int)= 0.03851307 Iteration 66 RMS(Cart)= 0.00032091 RMS(Int)= 0.03831258 Iteration 67 RMS(Cart)= 0.00031580 RMS(Int)= 0.03811528 Iteration 68 RMS(Cart)= 0.00031083 RMS(Int)= 0.03792108 Iteration 69 RMS(Cart)= 0.00030598 RMS(Int)= 0.03772990 Iteration 70 RMS(Cart)= 0.00030126 RMS(Int)= 0.03754166 Iteration 71 RMS(Cart)= 0.00029666 RMS(Int)= 0.03735630 Iteration 72 RMS(Cart)= 0.00029218 RMS(Int)= 0.03717373 Iteration 73 RMS(Cart)= 0.00028781 RMS(Int)= 0.03699389 Iteration 74 RMS(Cart)= 0.00028354 RMS(Int)= 0.03681670 Iteration 75 RMS(Cart)= 0.00027938 RMS(Int)= 0.03664211 Iteration 76 RMS(Cart)= 0.00027533 RMS(Int)= 0.03647005 Iteration 77 RMS(Cart)= 0.00027137 RMS(Int)= 0.03630047 Iteration 78 RMS(Cart)= 0.00026750 RMS(Int)= 0.03613329 Iteration 79 RMS(Cart)= 0.00026373 RMS(Int)= 0.03596847 Iteration 80 RMS(Cart)= 0.00026004 RMS(Int)= 0.03580594 Iteration 81 RMS(Cart)= 0.00025644 RMS(Int)= 0.03564567 Iteration 82 RMS(Cart)= 0.00025293 RMS(Int)= 0.03548759 Iteration 83 RMS(Cart)= 0.00024949 RMS(Int)= 0.03533165 Iteration 84 RMS(Cart)= 0.00024613 RMS(Int)= 0.03517781 Iteration 85 RMS(Cart)= 0.00024284 RMS(Int)= 0.03502602 Iteration 86 RMS(Cart)= 0.00023963 RMS(Int)= 0.03487624 Iteration 87 RMS(Cart)= 0.00023649 RMS(Int)= 0.03472841 Iteration 88 RMS(Cart)= 0.00023341 RMS(Int)= 0.03458251 Iteration 89 RMS(Cart)= 0.00023041 RMS(Int)= 0.03443848 Iteration 90 RMS(Cart)= 0.00022746 RMS(Int)= 0.03429629 Iteration 91 RMS(Cart)= 0.00022458 RMS(Int)= 0.03415590 Iteration 92 RMS(Cart)= 0.00022176 RMS(Int)= 0.03401727 Iteration 93 RMS(Cart)= 0.00021900 RMS(Int)= 0.03388037 Iteration 94 RMS(Cart)= 0.00021630 RMS(Int)= 0.03374515 Iteration 95 RMS(Cart)= 0.00021365 RMS(Int)= 0.03361159 Iteration 96 RMS(Cart)= 0.00021105 RMS(Int)= 0.03347965 Iteration 97 RMS(Cart)= 0.00020851 RMS(Int)= 0.03334929 Iteration 98 RMS(Cart)= 0.00020601 RMS(Int)= 0.03322049 Iteration 99 RMS(Cart)= 0.00020357 RMS(Int)= 0.03309322 Iteration100 RMS(Cart)= 0.00020117 RMS(Int)= 0.03296745 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 2.79D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01086741 RMS(Int)= 0.06154330 Iteration 2 RMS(Cart)= 0.00140029 RMS(Int)= 0.06067339 Iteration 3 RMS(Cart)= 0.00133940 RMS(Int)= 0.05984116 Iteration 4 RMS(Cart)= 0.00128291 RMS(Int)= 0.05904388 Iteration 5 RMS(Cart)= 0.00123038 RMS(Int)= 0.05827911 Iteration 6 RMS(Cart)= 0.00118143 RMS(Int)= 0.05754465 Iteration 7 RMS(Cart)= 0.00113571 RMS(Int)= 0.05683851 Iteration 8 RMS(Cart)= 0.00109294 RMS(Int)= 0.05615886 Iteration 9 RMS(Cart)= 0.00105284 RMS(Int)= 0.05550405 Iteration 10 RMS(Cart)= 0.00101519 RMS(Int)= 0.05487257 Iteration 11 RMS(Cart)= 0.00097978 RMS(Int)= 0.05426303 Iteration 12 RMS(Cart)= 0.00094643 RMS(Int)= 0.05367418 Iteration 13 RMS(Cart)= 0.00091496 RMS(Int)= 0.05310483 Iteration 14 RMS(Cart)= 0.00088523 RMS(Int)= 0.05255392 Iteration 15 RMS(Cart)= 0.00085711 RMS(Int)= 0.05202045 Iteration 16 RMS(Cart)= 0.00083047 RMS(Int)= 0.05150350 Iteration 17 RMS(Cart)= 0.00080521 RMS(Int)= 0.05100222 Iteration 18 RMS(Cart)= 0.00078123 RMS(Int)= 0.05051582 Iteration 19 RMS(Cart)= 0.00075844 RMS(Int)= 0.05004357 Iteration 20 RMS(Cart)= 0.00073675 RMS(Int)= 0.04958477 Iteration 21 RMS(Cart)= 0.00071609 RMS(Int)= 0.04913880 Iteration 22 RMS(Cart)= 0.00069640 RMS(Int)= 0.04870505 Iteration 23 RMS(Cart)= 0.00067761 RMS(Int)= 0.04828298 Iteration 24 RMS(Cart)= 0.00065966 RMS(Int)= 0.04787204 Iteration 25 RMS(Cart)= 0.00064250 RMS(Int)= 0.04747176 Iteration 26 RMS(Cart)= 0.00062609 RMS(Int)= 0.04708168 Iteration 27 RMS(Cart)= 0.00061037 RMS(Int)= 0.04670136 Iteration 28 RMS(Cart)= 0.00059531 RMS(Int)= 0.04633040 Iteration 29 RMS(Cart)= 0.00058087 RMS(Int)= 0.04596841 Iteration 30 RMS(Cart)= 0.00056701 RMS(Int)= 0.04561504 Iteration 31 RMS(Cart)= 0.00055370 RMS(Int)= 0.04526993 Iteration 32 RMS(Cart)= 0.00054091 RMS(Int)= 0.04493278 Iteration 33 RMS(Cart)= 0.00052861 RMS(Int)= 0.04460326 Iteration 34 RMS(Cart)= 0.00051678 RMS(Int)= 0.04428111 Iteration 35 RMS(Cart)= 0.00050538 RMS(Int)= 0.04396604 Iteration 36 RMS(Cart)= 0.00049441 RMS(Int)= 0.04365779 Iteration 37 RMS(Cart)= 0.00048383 RMS(Int)= 0.04335612 Iteration 38 RMS(Cart)= 0.00047363 RMS(Int)= 0.04306079 Iteration 39 RMS(Cart)= 0.00046378 RMS(Int)= 0.04277158 Iteration 40 RMS(Cart)= 0.00045428 RMS(Int)= 0.04248829 Iteration 41 RMS(Cart)= 0.00044510 RMS(Int)= 0.04221070 Iteration 42 RMS(Cart)= 0.00043623 RMS(Int)= 0.04193864 Iteration 43 RMS(Cart)= 0.00042765 RMS(Int)= 0.04167190 Iteration 44 RMS(Cart)= 0.00041936 RMS(Int)= 0.04141033 Iteration 45 RMS(Cart)= 0.00041133 RMS(Int)= 0.04115376 Iteration 46 RMS(Cart)= 0.00040356 RMS(Int)= 0.04090202 Iteration 47 RMS(Cart)= 0.00039603 RMS(Int)= 0.04065497 Iteration 48 RMS(Cart)= 0.00038873 RMS(Int)= 0.04041246 Iteration 49 RMS(Cart)= 0.00038166 RMS(Int)= 0.04017434 Iteration 50 RMS(Cart)= 0.00037480 RMS(Int)= 0.03994050 Iteration 51 RMS(Cart)= 0.00036815 RMS(Int)= 0.03971080 Iteration 52 RMS(Cart)= 0.00036170 RMS(Int)= 0.03948511 Iteration 53 RMS(Cart)= 0.00035543 RMS(Int)= 0.03926333 Iteration 54 RMS(Cart)= 0.00034934 RMS(Int)= 0.03904534 Iteration 55 RMS(Cart)= 0.00034343 RMS(Int)= 0.03883102 Iteration 56 RMS(Cart)= 0.00033768 RMS(Int)= 0.03862029 Iteration 57 RMS(Cart)= 0.00033209 RMS(Int)= 0.03841304 Iteration 58 RMS(Cart)= 0.00032666 RMS(Int)= 0.03820916 Iteration 59 RMS(Cart)= 0.00032138 RMS(Int)= 0.03800858 Iteration 60 RMS(Cart)= 0.00031623 RMS(Int)= 0.03781121 Iteration 61 RMS(Cart)= 0.00031123 RMS(Int)= 0.03761695 Iteration 62 RMS(Cart)= 0.00030635 RMS(Int)= 0.03742573 Iteration 63 RMS(Cart)= 0.00030160 RMS(Int)= 0.03723746 Iteration 64 RMS(Cart)= 0.00029698 RMS(Int)= 0.03705207 Iteration 65 RMS(Cart)= 0.00029247 RMS(Int)= 0.03686950 Iteration 66 RMS(Cart)= 0.00028808 RMS(Int)= 0.03668966 Iteration 67 RMS(Cart)= 0.00028380 RMS(Int)= 0.03651248 Iteration 68 RMS(Cart)= 0.00027962 RMS(Int)= 0.03633792 Iteration 69 RMS(Cart)= 0.00027554 RMS(Int)= 0.03616588 Iteration 70 RMS(Cart)= 0.00027157 RMS(Int)= 0.03599633 Iteration 71 RMS(Cart)= 0.00026769 RMS(Int)= 0.03582920 Iteration 72 RMS(Cart)= 0.00026390 RMS(Int)= 0.03566442 Iteration 73 RMS(Cart)= 0.00026020 RMS(Int)= 0.03550196 Iteration 74 RMS(Cart)= 0.00025659 RMS(Int)= 0.03534174 Iteration 75 RMS(Cart)= 0.00025306 RMS(Int)= 0.03518372 Iteration 76 RMS(Cart)= 0.00024961 RMS(Int)= 0.03502786 Iteration 77 RMS(Cart)= 0.00024624 RMS(Int)= 0.03487409 Iteration 78 RMS(Cart)= 0.00024294 RMS(Int)= 0.03472238 Iteration 79 RMS(Cart)= 0.00023972 RMS(Int)= 0.03457267 Iteration 80 RMS(Cart)= 0.00023657 RMS(Int)= 0.03442493 Iteration 81 RMS(Cart)= 0.00023349 RMS(Int)= 0.03427911 Iteration 82 RMS(Cart)= 0.00023047 RMS(Int)= 0.03413517 Iteration 83 RMS(Cart)= 0.00022752 RMS(Int)= 0.03399307 Iteration 84 RMS(Cart)= 0.00022464 RMS(Int)= 0.03385277 Iteration 85 RMS(Cart)= 0.00022181 RMS(Int)= 0.03371424 Iteration 86 RMS(Cart)= 0.00021904 RMS(Int)= 0.03357742 Iteration 87 RMS(Cart)= 0.00021633 RMS(Int)= 0.03344230 Iteration 88 RMS(Cart)= 0.00021368 RMS(Int)= 0.03330883 Iteration 89 RMS(Cart)= 0.00021108 RMS(Int)= 0.03317699 Iteration 90 RMS(Cart)= 0.00020853 RMS(Int)= 0.03304673 Iteration 91 RMS(Cart)= 0.00020604 RMS(Int)= 0.03291803 Iteration 92 RMS(Cart)= 0.00020359 RMS(Int)= 0.03279085 Iteration 93 RMS(Cart)= 0.00020119 RMS(Int)= 0.03266517 Iteration 94 RMS(Cart)= 0.00019884 RMS(Int)= 0.03254095 Iteration 95 RMS(Cart)= 0.00019653 RMS(Int)= 0.03241818 Iteration 96 RMS(Cart)= 0.00019427 RMS(Int)= 0.03229681 Iteration 97 RMS(Cart)= 0.00019206 RMS(Int)= 0.03217683 Iteration 98 RMS(Cart)= 0.00018988 RMS(Int)= 0.03205820 Iteration 99 RMS(Cart)= 0.00018775 RMS(Int)= 0.03194091 Iteration100 RMS(Cart)= 0.00018565 RMS(Int)= 0.03182492 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 2.37D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00978534 RMS(Int)= 0.05462895 Iteration 2 RMS(Cart)= 0.00101816 RMS(Int)= 0.05399651 Iteration 3 RMS(Cart)= 0.00098122 RMS(Int)= 0.05338693 Iteration 4 RMS(Cart)= 0.00094654 RMS(Int)= 0.05279882 Iteration 5 RMS(Cart)= 0.00091393 RMS(Int)= 0.05223090 Iteration 6 RMS(Cart)= 0.00088321 RMS(Int)= 0.05168200 Iteration 7 RMS(Cart)= 0.00085423 RMS(Int)= 0.05115106 Iteration 8 RMS(Cart)= 0.00082684 RMS(Int)= 0.05063707 Iteration 9 RMS(Cart)= 0.00080094 RMS(Int)= 0.05013914 Iteration 10 RMS(Cart)= 0.00077640 RMS(Int)= 0.04965640 Iteration 11 RMS(Cart)= 0.00075313 RMS(Int)= 0.04918809 Iteration 12 RMS(Cart)= 0.00073103 RMS(Int)= 0.04873348 Iteration 13 RMS(Cart)= 0.00071002 RMS(Int)= 0.04829189 Iteration 14 RMS(Cart)= 0.00069003 RMS(Int)= 0.04786270 Iteration 15 RMS(Cart)= 0.00067098 RMS(Int)= 0.04744531 Iteration 16 RMS(Cart)= 0.00065282 RMS(Int)= 0.04703918 Iteration 17 RMS(Cart)= 0.00063549 RMS(Int)= 0.04664381 Iteration 18 RMS(Cart)= 0.00061893 RMS(Int)= 0.04625871 Iteration 19 RMS(Cart)= 0.00060309 RMS(Int)= 0.04588343 Iteration 20 RMS(Cart)= 0.00058794 RMS(Int)= 0.04551755 Iteration 21 RMS(Cart)= 0.00057342 RMS(Int)= 0.04516068 Iteration 22 RMS(Cart)= 0.00055951 RMS(Int)= 0.04481244 Iteration 23 RMS(Cart)= 0.00054617 RMS(Int)= 0.04447248 Iteration 24 RMS(Cart)= 0.00053336 RMS(Int)= 0.04414047 Iteration 25 RMS(Cart)= 0.00052105 RMS(Int)= 0.04381610 Iteration 26 RMS(Cart)= 0.00050922 RMS(Int)= 0.04349907 Iteration 27 RMS(Cart)= 0.00049785 RMS(Int)= 0.04318910 Iteration 28 RMS(Cart)= 0.00048690 RMS(Int)= 0.04288593 Iteration 29 RMS(Cart)= 0.00047635 RMS(Int)= 0.04258932 Iteration 30 RMS(Cart)= 0.00046619 RMS(Int)= 0.04229901 Iteration 31 RMS(Cart)= 0.00045639 RMS(Int)= 0.04201478 Iteration 32 RMS(Cart)= 0.00044694 RMS(Int)= 0.04173643 Iteration 33 RMS(Cart)= 0.00043782 RMS(Int)= 0.04146374 Iteration 34 RMS(Cart)= 0.00042900 RMS(Int)= 0.04119653 Iteration 35 RMS(Cart)= 0.00042049 RMS(Int)= 0.04093461 Iteration 36 RMS(Cart)= 0.00041226 RMS(Int)= 0.04067780 Iteration 37 RMS(Cart)= 0.00040430 RMS(Int)= 0.04042593 Iteration 38 RMS(Cart)= 0.00039660 RMS(Int)= 0.04017885 Iteration 39 RMS(Cart)= 0.00038914 RMS(Int)= 0.03993640 Iteration 40 RMS(Cart)= 0.00038192 RMS(Int)= 0.03969844 Iteration 41 RMS(Cart)= 0.00037493 RMS(Int)= 0.03946483 Iteration 42 RMS(Cart)= 0.00036815 RMS(Int)= 0.03923543 Iteration 43 RMS(Cart)= 0.00036157 RMS(Int)= 0.03901012 Iteration 44 RMS(Cart)= 0.00035520 RMS(Int)= 0.03878878 Iteration 45 RMS(Cart)= 0.00034901 RMS(Int)= 0.03857128 Iteration 46 RMS(Cart)= 0.00034300 RMS(Int)= 0.03835751 Iteration 47 RMS(Cart)= 0.00033716 RMS(Int)= 0.03814738 Iteration 48 RMS(Cart)= 0.00033149 RMS(Int)= 0.03794077 Iteration 49 RMS(Cart)= 0.00032598 RMS(Int)= 0.03773758 Iteration 50 RMS(Cart)= 0.00032063 RMS(Int)= 0.03753773 Iteration 51 RMS(Cart)= 0.00031542 RMS(Int)= 0.03734111 Iteration 52 RMS(Cart)= 0.00031036 RMS(Int)= 0.03714764 Iteration 53 RMS(Cart)= 0.00030543 RMS(Int)= 0.03695724 Iteration 54 RMS(Cart)= 0.00030063 RMS(Int)= 0.03676983 Iteration 55 RMS(Cart)= 0.00029596 RMS(Int)= 0.03658532 Iteration 56 RMS(Cart)= 0.00029141 RMS(Int)= 0.03640364 Iteration 57 RMS(Cart)= 0.00028697 RMS(Int)= 0.03622472 Iteration 58 RMS(Cart)= 0.00028265 RMS(Int)= 0.03604848 Iteration 59 RMS(Cart)= 0.00027844 RMS(Int)= 0.03587487 Iteration 60 RMS(Cart)= 0.00027433 RMS(Int)= 0.03570381 Iteration 61 RMS(Cart)= 0.00027033 RMS(Int)= 0.03553524 Iteration 62 RMS(Cart)= 0.00026642 RMS(Int)= 0.03536911 Iteration 63 RMS(Cart)= 0.00026261 RMS(Int)= 0.03520534 Iteration 64 RMS(Cart)= 0.00025889 RMS(Int)= 0.03504389 Iteration 65 RMS(Cart)= 0.00025526 RMS(Int)= 0.03488470 Iteration 66 RMS(Cart)= 0.00025171 RMS(Int)= 0.03472772 Iteration 67 RMS(Cart)= 0.00024825 RMS(Int)= 0.03457290 Iteration 68 RMS(Cart)= 0.00024486 RMS(Int)= 0.03442018 Iteration 69 RMS(Cart)= 0.00024155 RMS(Int)= 0.03426952 Iteration 70 RMS(Cart)= 0.00023832 RMS(Int)= 0.03412087 Iteration 71 RMS(Cart)= 0.00023516 RMS(Int)= 0.03397419 Iteration 72 RMS(Cart)= 0.00023207 RMS(Int)= 0.03382944 Iteration 73 RMS(Cart)= 0.00022905 RMS(Int)= 0.03368656 Iteration 74 RMS(Cart)= 0.00022609 RMS(Int)= 0.03354552 Iteration 75 RMS(Cart)= 0.00022320 RMS(Int)= 0.03340629 Iteration 76 RMS(Cart)= 0.00022037 RMS(Int)= 0.03326882 Iteration 77 RMS(Cart)= 0.00021760 RMS(Int)= 0.03313307 Iteration 78 RMS(Cart)= 0.00021489 RMS(Int)= 0.03299901 Iteration 79 RMS(Cart)= 0.00021223 RMS(Int)= 0.03286660 Iteration 80 RMS(Cart)= 0.00020963 RMS(Int)= 0.03273582 Iteration 81 RMS(Cart)= 0.00020709 RMS(Int)= 0.03260662 Iteration 82 RMS(Cart)= 0.00020459 RMS(Int)= 0.03247897 Iteration 83 RMS(Cart)= 0.00020215 RMS(Int)= 0.03235285 Iteration 84 RMS(Cart)= 0.00019975 RMS(Int)= 0.03222822 Iteration 85 RMS(Cart)= 0.00019740 RMS(Int)= 0.03210505 Iteration 86 RMS(Cart)= 0.00019510 RMS(Int)= 0.03198331 Iteration 87 RMS(Cart)= 0.00019284 RMS(Int)= 0.03186298 Iteration 88 RMS(Cart)= 0.00019063 RMS(Int)= 0.03174403 Iteration 89 RMS(Cart)= 0.00018846 RMS(Int)= 0.03162643 Iteration 90 RMS(Cart)= 0.00018633 RMS(Int)= 0.03151016 Iteration 91 RMS(Cart)= 0.00018424 RMS(Int)= 0.03139519 Iteration 92 RMS(Cart)= 0.00018219 RMS(Int)= 0.03128150 Iteration 93 RMS(Cart)= 0.00018017 RMS(Int)= 0.03116906 Iteration 94 RMS(Cart)= 0.00017820 RMS(Int)= 0.03105786 Iteration 95 RMS(Cart)= 0.00017626 RMS(Int)= 0.03094786 Iteration 96 RMS(Cart)= 0.00017436 RMS(Int)= 0.03083904 Iteration 97 RMS(Cart)= 0.00017249 RMS(Int)= 0.03073139 Iteration 98 RMS(Cart)= 0.00017065 RMS(Int)= 0.03062489 Iteration 99 RMS(Cart)= 0.00016885 RMS(Int)= 0.03051950 Iteration100 RMS(Cart)= 0.00016708 RMS(Int)= 0.03041522 New curvilinear step not converged. ITry= 3 IFail=1 DXMaxC= 1.97D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00856218 RMS(Int)= 0.04780051 Iteration 2 RMS(Cart)= 0.00089755 RMS(Int)= 0.04724307 Iteration 3 RMS(Cart)= 0.00086100 RMS(Int)= 0.04670828 Iteration 4 RMS(Cart)= 0.00082701 RMS(Int)= 0.04619454 Iteration 5 RMS(Cart)= 0.00079533 RMS(Int)= 0.04570042 Iteration 6 RMS(Cart)= 0.00076575 RMS(Int)= 0.04522463 Iteration 7 RMS(Cart)= 0.00073806 RMS(Int)= 0.04476600 Iteration 8 RMS(Cart)= 0.00071211 RMS(Int)= 0.04432345 Iteration 9 RMS(Cart)= 0.00068773 RMS(Int)= 0.04389601 Iteration 10 RMS(Cart)= 0.00066479 RMS(Int)= 0.04348279 Iteration 11 RMS(Cart)= 0.00064318 RMS(Int)= 0.04308296 Iteration 12 RMS(Cart)= 0.00062279 RMS(Int)= 0.04269578 Iteration 13 RMS(Cart)= 0.00060351 RMS(Int)= 0.04232056 Iteration 14 RMS(Cart)= 0.00058527 RMS(Int)= 0.04195664 Iteration 15 RMS(Cart)= 0.00056798 RMS(Int)= 0.04160345 Iteration 16 RMS(Cart)= 0.00055158 RMS(Int)= 0.04126044 Iteration 17 RMS(Cart)= 0.00053600 RMS(Int)= 0.04092709 Iteration 18 RMS(Cart)= 0.00052118 RMS(Int)= 0.04060293 Iteration 19 RMS(Cart)= 0.00050707 RMS(Int)= 0.04028753 Iteration 20 RMS(Cart)= 0.00049362 RMS(Int)= 0.03998047 Iteration 21 RMS(Cart)= 0.00048080 RMS(Int)= 0.03968137 Iteration 22 RMS(Cart)= 0.00046855 RMS(Int)= 0.03938987 Iteration 23 RMS(Cart)= 0.00045684 RMS(Int)= 0.03910564 Iteration 24 RMS(Cart)= 0.00044564 RMS(Int)= 0.03882836 Iteration 25 RMS(Cart)= 0.00043492 RMS(Int)= 0.03855774 Iteration 26 RMS(Cart)= 0.00042464 RMS(Int)= 0.03829350 Iteration 27 RMS(Cart)= 0.00041479 RMS(Int)= 0.03803537 Iteration 28 RMS(Cart)= 0.00040533 RMS(Int)= 0.03778312 Iteration 29 RMS(Cart)= 0.00039624 RMS(Int)= 0.03753651 Iteration 30 RMS(Cart)= 0.00038751 RMS(Int)= 0.03729532 Iteration 31 RMS(Cart)= 0.00037912 RMS(Int)= 0.03705934 Iteration 32 RMS(Cart)= 0.00037104 RMS(Int)= 0.03682838 Iteration 33 RMS(Cart)= 0.00036326 RMS(Int)= 0.03660226 Iteration 34 RMS(Cart)= 0.00035576 RMS(Int)= 0.03638079 Iteration 35 RMS(Cart)= 0.00034853 RMS(Int)= 0.03616382 Iteration 36 RMS(Cart)= 0.00034155 RMS(Int)= 0.03595117 Iteration 37 RMS(Cart)= 0.00033482 RMS(Int)= 0.03574271 Iteration 38 RMS(Cart)= 0.00032832 RMS(Int)= 0.03553829 Iteration 39 RMS(Cart)= 0.00032204 RMS(Int)= 0.03533777 Iteration 40 RMS(Cart)= 0.00031596 RMS(Int)= 0.03514103 Iteration 41 RMS(Cart)= 0.00031009 RMS(Int)= 0.03494794 Iteration 42 RMS(Cart)= 0.00030440 RMS(Int)= 0.03475838 Iteration 43 RMS(Cart)= 0.00029889 RMS(Int)= 0.03457224 Iteration 44 RMS(Cart)= 0.00029356 RMS(Int)= 0.03438942 Iteration 45 RMS(Cart)= 0.00028839 RMS(Int)= 0.03420981 Iteration 46 RMS(Cart)= 0.00028338 RMS(Int)= 0.03403331 Iteration 47 RMS(Cart)= 0.00027853 RMS(Int)= 0.03385983 Iteration 48 RMS(Cart)= 0.00027381 RMS(Int)= 0.03368928 Iteration 49 RMS(Cart)= 0.00026923 RMS(Int)= 0.03352158 Iteration 50 RMS(Cart)= 0.00026479 RMS(Int)= 0.03335664 Iteration 51 RMS(Cart)= 0.00026047 RMS(Int)= 0.03319438 Iteration 52 RMS(Cart)= 0.00025628 RMS(Int)= 0.03303474 Iteration 53 RMS(Cart)= 0.00025220 RMS(Int)= 0.03287762 Iteration 54 RMS(Cart)= 0.00024824 RMS(Int)= 0.03272297 Iteration 55 RMS(Cart)= 0.00024438 RMS(Int)= 0.03257072 Iteration 56 RMS(Cart)= 0.00024063 RMS(Int)= 0.03242081 Iteration 57 RMS(Cart)= 0.00023697 RMS(Int)= 0.03227316 Iteration 58 RMS(Cart)= 0.00023342 RMS(Int)= 0.03212773 Iteration 59 RMS(Cart)= 0.00022995 RMS(Int)= 0.03198445 Iteration 60 RMS(Cart)= 0.00022658 RMS(Int)= 0.03184327 Iteration 61 RMS(Cart)= 0.00022329 RMS(Int)= 0.03170414 Iteration 62 RMS(Cart)= 0.00022008 RMS(Int)= 0.03156700 Iteration 63 RMS(Cart)= 0.00021695 RMS(Int)= 0.03143181 Iteration 64 RMS(Cart)= 0.00021390 RMS(Int)= 0.03129851 Iteration 65 RMS(Cart)= 0.00021093 RMS(Int)= 0.03116707 Iteration 66 RMS(Cart)= 0.00020802 RMS(Int)= 0.03103743 Iteration 67 RMS(Cart)= 0.00020519 RMS(Int)= 0.03090956 Iteration 68 RMS(Cart)= 0.00020242 RMS(Int)= 0.03078341 Iteration 69 RMS(Cart)= 0.00019971 RMS(Int)= 0.03065894 Iteration 70 RMS(Cart)= 0.00019707 RMS(Int)= 0.03053612 Iteration 71 RMS(Cart)= 0.00019449 RMS(Int)= 0.03041490 Iteration 72 RMS(Cart)= 0.00019197 RMS(Int)= 0.03029525 Iteration 73 RMS(Cart)= 0.00018950 RMS(Int)= 0.03017713 Iteration 74 RMS(Cart)= 0.00018709 RMS(Int)= 0.03006052 Iteration 75 RMS(Cart)= 0.00018473 RMS(Int)= 0.02994537 Iteration 76 RMS(Cart)= 0.00018243 RMS(Int)= 0.02983166 Iteration 77 RMS(Cart)= 0.00018017 RMS(Int)= 0.02971935 Iteration 78 RMS(Cart)= 0.00017796 RMS(Int)= 0.02960842 Iteration 79 RMS(Cart)= 0.00017580 RMS(Int)= 0.02949883 Iteration 80 RMS(Cart)= 0.00017368 RMS(Int)= 0.02939056 Iteration 81 RMS(Cart)= 0.00017161 RMS(Int)= 0.02928358 Iteration 82 RMS(Cart)= 0.00016958 RMS(Int)= 0.02917786 Iteration 83 RMS(Cart)= 0.00016759 RMS(Int)= 0.02907338 Iteration 84 RMS(Cart)= 0.00016564 RMS(Int)= 0.02897011 Iteration 85 RMS(Cart)= 0.00016373 RMS(Int)= 0.02886804 Iteration 86 RMS(Cart)= 0.00016186 RMS(Int)= 0.02876712 Iteration 87 RMS(Cart)= 0.00016003 RMS(Int)= 0.02866735 Iteration 88 RMS(Cart)= 0.00015823 RMS(Int)= 0.02856870 Iteration 89 RMS(Cart)= 0.00015647 RMS(Int)= 0.02847114 Iteration 90 RMS(Cart)= 0.00015474 RMS(Int)= 0.02837466 Iteration 91 RMS(Cart)= 0.00015304 RMS(Int)= 0.02827924 Iteration 92 RMS(Cart)= 0.00015137 RMS(Int)= 0.02818485 Iteration 93 RMS(Cart)= 0.00014974 RMS(Int)= 0.02809149 Iteration 94 RMS(Cart)= 0.00014814 RMS(Int)= 0.02799911 Iteration 95 RMS(Cart)= 0.00014657 RMS(Int)= 0.02790772 Iteration 96 RMS(Cart)= 0.00014502 RMS(Int)= 0.02781729 Iteration 97 RMS(Cart)= 0.00014350 RMS(Int)= 0.02772781 Iteration 98 RMS(Cart)= 0.00014202 RMS(Int)= 0.02763925 Iteration 99 RMS(Cart)= 0.00014055 RMS(Int)= 0.02755160 Iteration100 RMS(Cart)= 0.00013912 RMS(Int)= 0.02746484 New curvilinear step not converged. ITry= 4 IFail=1 DXMaxC= 1.67D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.05201255 RMS(Int)= 0.01398844 Iteration 2 RMS(Cart)= 0.01512491 RMS(Int)= 0.00400443 Iteration 3 RMS(Cart)= 0.00546401 RMS(Int)= 0.00091561 Iteration 4 RMS(Cart)= 0.00052603 RMS(Int)= 0.00064574 Iteration 5 RMS(Cart)= 0.00001940 RMS(Int)= 0.00064560 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00064560 Iteration 1 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 ITry= 5 IFail=0 DXMaxC= 2.95D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75339 0.00552 0.00000 0.01931 0.01156 2.76495 R2 2.72626 0.00601 0.00000 0.00865 0.00519 2.73145 R3 4.53534 0.04432 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01946 0.00000 0.00000 0.00000 4.63088 R5 2.05495 0.00016 0.00000 -0.00041 -0.00025 2.05470 R6 2.76733 -0.00057 0.00000 -0.01133 -0.00635 2.76098 R7 2.56645 -0.00021 0.00000 -0.00167 -0.00067 2.56578 R8 2.05642 -0.00013 0.00000 0.00041 0.00025 2.05667 R9 2.54838 0.00272 0.00000 0.00592 0.00361 2.55199 R10 2.53168 -0.00032 0.00000 0.00273 0.00164 2.53332 R11 2.81857 0.00207 0.00000 -0.01356 -0.00851 2.81006 R12 2.79226 0.00229 0.00000 -0.01042 -0.00671 2.78555 R13 2.04198 -0.00001 0.00000 -0.00051 -0.00030 2.04167 R14 2.04361 0.00003 0.00000 -0.00035 -0.00021 2.04340 R15 2.53762 0.00034 0.00000 0.00159 0.00096 2.53858 R16 2.80201 0.00158 0.00000 0.00029 0.00025 2.80226 R17 2.03924 0.00018 0.00000 0.00051 0.00030 2.03954 R18 2.04022 0.00025 0.00000 0.00006 0.00003 2.04026 R19 2.06161 0.00016 0.00000 0.00329 0.00198 2.06358 R20 2.05338 0.00069 0.00000 0.00350 0.00210 2.05548 A1 1.85297 0.00699 0.00000 0.03227 0.02359 1.87656 A2 1.28195 -0.00719 0.00000 -0.03171 -0.01835 1.26359 A3 3.06393 -0.00177 0.00000 0.11556 0.06850 3.13243 A4 1.69516 0.00730 0.00000 0.13573 0.08040 1.77556 A5 2.05433 -0.00016 0.00000 0.01141 0.00692 2.06126 A6 2.13926 -0.00088 0.00000 0.00338 0.00209 2.14135 A7 2.06723 0.00120 0.00000 -0.00758 -0.00488 2.06234 A8 2.04939 -0.00009 0.00000 0.00194 0.00151 2.05090 A9 2.06251 0.00068 0.00000 0.01108 0.00598 2.06849 A10 2.14096 -0.00021 0.00000 -0.00715 -0.00403 2.13693 A11 2.15476 -0.00093 0.00000 0.01271 0.00820 2.16296 A12 2.11165 0.00010 0.00000 -0.00253 -0.00104 2.11061 A13 2.00859 0.00074 0.00000 -0.00135 -0.00269 2.00590 A14 2.16010 -0.00001 0.00000 0.00135 0.00080 2.16090 A15 2.14887 -0.00004 0.00000 -0.00030 -0.00019 2.14868 A16 1.97421 0.00005 0.00000 -0.00106 -0.00065 1.97357 A17 2.15263 0.00019 0.00000 -0.00791 -0.00437 2.14825 A18 1.99582 -0.00021 0.00000 0.02686 0.01546 2.01128 A19 2.13150 -0.00002 0.00000 -0.01897 -0.01107 2.12043 A20 2.15708 -0.00001 0.00000 0.00134 0.00080 2.15789 A21 2.15618 -0.00004 0.00000 0.00198 0.00118 2.15737 A22 1.96988 0.00005 0.00000 -0.00328 -0.00197 1.96792 A23 1.90387 0.00113 0.00000 0.04008 0.02296 1.92683 A24 1.27184 0.00098 0.00000 0.03036 0.01847 1.29031 A25 1.78423 -0.00225 0.00000 -0.07356 -0.04360 1.74064 A26 2.10438 -0.00007 0.00000 0.00792 0.00417 2.10855 A27 2.09088 0.00002 0.00000 0.01801 0.01121 2.10209 A28 2.04594 0.00012 0.00000 -0.02644 -0.01567 2.03027 A29 1.23604 0.00355 0.00000 0.01420 0.00967 1.24570 A30 1.73894 -0.00238 0.00000 -0.07799 -0.04757 1.69137 A31 1.83068 -0.00117 0.00000 0.05782 0.03534 1.86602 A32 2.07981 -0.00118 0.00000 0.04616 0.02705 2.10686 A33 2.15519 -0.00112 0.00000 -0.03817 -0.02247 2.13271 A34 2.04367 0.00223 0.00000 -0.00711 -0.00402 2.03965 D1 -1.93192 -0.00299 0.00000 -0.16144 -0.09702 -2.02894 D2 1.12903 -0.00500 0.00000 -0.04136 -0.02587 1.10316 D3 -0.15480 0.00215 0.00000 0.13903 0.08354 -0.07126 D4 -2.19972 0.00219 0.00000 0.13031 0.07790 -2.12183 D5 2.07590 0.00143 0.00000 0.13762 0.08249 2.15839 D6 1.34135 0.00207 0.00000 0.00213 0.00147 1.34281 D7 -0.70357 0.00211 0.00000 -0.00659 -0.00418 -0.70775 D8 -2.71114 0.00135 0.00000 0.00072 0.00042 -2.71072 D9 -2.35952 -0.00262 0.00000 0.05263 0.03317 -2.32634 D10 -0.30588 -0.00311 0.00000 0.12532 0.07635 -0.22953 D11 1.81546 -0.00208 0.00000 0.10602 0.06402 1.87947 D12 -0.18415 0.00079 0.00000 0.01618 0.00979 -0.17436 D13 -3.07090 -0.00074 0.00000 -0.00689 -0.00429 -3.07519 D14 2.73773 0.00148 0.00000 0.05149 0.03109 2.76882 D15 -0.14901 -0.00005 0.00000 0.02842 0.01701 -0.13200 D16 2.03815 -0.00164 0.00000 -0.05762 -0.03457 2.00358 D17 -2.83249 0.00013 0.00000 0.00228 0.00128 -2.83121 D18 -0.00660 0.00043 0.00000 -0.00430 -0.00257 -0.00917 D19 -0.87242 -0.00248 0.00000 -0.09572 -0.05749 -0.92992 D20 0.54012 -0.00071 0.00000 -0.03582 -0.02164 0.51848 D21 -2.91718 -0.00041 0.00000 -0.04240 -0.02549 -2.94267 D22 1.12203 0.00108 0.00000 -0.03803 -0.02284 1.09919 D23 -0.45756 0.00155 0.00000 0.06315 0.03858 -0.41898 D24 2.78909 0.00220 0.00000 0.05308 0.03208 2.82117 D25 -1.75051 -0.00056 0.00000 -0.06399 -0.03861 -1.78912 D26 2.95309 -0.00009 0.00000 0.03719 0.02281 2.97590 D27 -0.08345 0.00055 0.00000 0.02712 0.01631 -0.06714 D28 0.04402 0.00048 0.00000 -0.04306 -0.02606 0.01796 D29 -3.09562 0.00041 0.00000 -0.03049 -0.01851 -3.11413 D30 3.04168 -0.00021 0.00000 0.03400 0.02062 3.06230 D31 -0.09796 -0.00028 0.00000 0.04658 0.02817 -0.06979 D32 -0.32364 0.00040 0.00000 0.22870 0.13731 -0.18633 D33 2.73306 -0.00011 0.00000 0.22768 0.13703 2.87009 D34 2.95414 0.00109 0.00000 0.15596 0.09310 3.04724 D35 -0.27235 0.00058 0.00000 0.15493 0.09282 -0.17953 D36 2.65830 -0.00412 0.00000 -0.21155 -0.12595 2.53236 D37 -2.34507 -0.00133 0.00000 -0.23629 -0.14201 -2.48708 D38 0.69813 -0.00212 0.00000 -0.22900 -0.13709 0.56104 D39 -0.61580 -0.00488 0.00000 -0.13946 -0.08239 -0.69819 D40 0.66402 -0.00209 0.00000 -0.16421 -0.09846 0.56556 D41 -2.57597 -0.00288 0.00000 -0.15692 -0.09354 -2.66951 D42 3.08410 -0.00039 0.00000 0.00347 0.00224 3.08634 D43 -0.04816 -0.00012 0.00000 -0.00203 -0.00106 -0.04921 D44 0.03385 0.00017 0.00000 0.00237 0.00126 0.03512 D45 -3.09840 0.00043 0.00000 -0.00313 -0.00204 -3.10044 D46 1.48090 0.00240 0.00000 -0.00133 -0.00196 1.47895 D47 -0.30689 0.00053 0.00000 -0.06331 -0.03820 -0.34509 D48 -3.14065 0.00025 0.00000 -0.06450 -0.03906 3.10348 D49 -1.74444 0.00191 0.00000 -0.00177 -0.00190 -1.74634 D50 2.75096 0.00003 0.00000 -0.06375 -0.03814 2.71281 D51 -0.08280 -0.00024 0.00000 -0.06495 -0.03900 -0.12180 Item Value Threshold Converged? Maximum Force 0.006007 0.000450 NO RMS Force 0.001572 0.000300 NO Maximum Displacement 0.295270 0.001800 NO RMS Displacement 0.072993 0.001200 NO Predicted change in Energy=-3.427504D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.504004 0.291663 -0.424301 2 8 0 1.187759 -1.135817 -0.368742 3 8 0 2.312099 0.512766 -1.602157 4 6 0 -0.258215 -1.370775 1.577203 5 1 0 0.056915 -2.048614 2.366792 6 6 0 -0.925634 -1.938840 0.408220 7 1 0 -0.926512 -3.022467 0.307039 8 6 0 -1.439757 0.328072 -0.383481 9 6 0 -2.393461 1.009500 -1.034057 10 1 0 -2.619497 2.050115 -0.851553 11 1 0 -3.022863 0.565872 -1.793203 12 6 0 -0.586921 0.910362 0.686488 13 6 0 -0.548281 2.225150 0.959337 14 1 0 0.029242 2.651809 1.765112 15 1 0 -1.096038 2.968065 0.399248 16 6 0 0.144143 -0.075322 1.518918 17 1 0 0.804505 0.333967 2.286297 18 6 0 -1.250616 -1.115825 -0.611954 19 1 0 -1.472236 -1.488784 -1.609402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.463147 0.000000 3 O 1.445423 2.345907 0.000000 4 C 3.142473 2.435723 4.501396 0.000000 5 H 3.919332 3.097605 5.234413 1.087301 0.000000 6 C 3.401673 2.390595 4.531545 1.461049 2.193959 7 H 4.174413 2.913120 5.160571 2.188155 2.481552 8 C 2.944270 3.007828 3.949140 2.850685 3.930988 9 C 4.009654 4.227312 4.765687 4.128397 5.188659 10 H 4.503105 4.987832 5.219912 4.814249 5.858371 11 H 4.737258 4.759640 5.338645 4.770064 5.798804 12 C 2.447163 2.906862 3.714874 2.470831 3.463161 13 C 3.140812 4.009206 4.204199 3.660133 4.540072 14 H 3.541008 4.499067 4.596242 4.037218 4.738857 15 H 3.821201 4.758927 4.652904 4.573298 5.510681 16 C 2.400000 2.403548 3.845386 1.357751 2.149507 17 H 2.799719 3.058820 4.174312 2.130337 2.498412 18 C 3.099060 2.450556 4.040513 2.417078 3.384178 19 H 3.665032 2.956247 4.281056 3.412069 4.296723 6 7 8 9 10 6 C 0.000000 7 H 1.088341 0.000000 8 C 2.455607 3.459242 0.000000 9 C 3.595468 4.495246 1.340576 0.000000 10 H 4.513088 5.471711 2.139231 1.080407 0.000000 11 H 3.939317 4.656381 2.133094 1.081320 1.803437 12 C 2.882726 3.965658 1.487019 2.496736 2.792127 13 C 4.217219 5.301513 2.489336 2.975923 2.756790 14 H 4.881291 5.936064 3.489149 4.049940 3.771576 15 H 4.909871 5.993640 2.774954 2.752027 2.174411 16 C 2.418837 3.361639 2.508105 3.759515 4.215960 17 H 3.418509 4.263746 3.487758 4.659193 4.951267 18 C 1.350452 2.141232 1.474047 2.449750 3.457517 19 H 2.138252 2.514506 2.192009 2.724169 3.796623 11 12 13 14 15 11 H 0.000000 12 C 3.493044 0.000000 13 C 4.056258 1.343357 0.000000 14 H 5.131089 2.139094 1.079279 0.000000 15 H 3.780215 2.139124 1.079657 1.797736 0.000000 16 C 4.627224 1.482891 2.466730 2.740631 3.471875 17 H 5.598646 2.197199 2.677205 2.499011 3.756526 18 C 2.713727 2.496373 3.758237 4.635035 4.210058 19 H 2.580667 3.436683 4.609275 5.548539 4.903030 16 17 18 19 16 C 0.000000 17 H 1.092000 0.000000 18 C 2.751111 3.837352 0.000000 19 H 3.794330 4.866460 1.087711 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 1.523895 0.420081 -0.020495 2 8 0 1.324825 -0.990819 -0.352954 3 8 0 2.522726 0.943439 -0.924752 4 6 0 -0.444799 -1.733063 1.147130 5 1 0 -0.232002 -2.566164 1.812625 6 6 0 -0.823203 -2.033050 -0.231813 7 1 0 -0.712809 -3.061268 -0.571027 8 6 0 -1.364575 0.335990 -0.584758 9 6 0 -2.228743 1.115885 -1.249682 10 1 0 -2.573020 2.074648 -0.889783 11 1 0 -2.659722 0.841213 -2.202607 12 6 0 -0.786995 0.680119 0.741590 13 6 0 -0.913216 1.893587 1.303881 14 1 0 -0.540523 2.138822 2.286634 15 1 0 -1.403264 2.726922 0.823190 16 6 0 -0.149856 -0.446494 1.465306 17 1 0 0.312701 -0.205954 2.424809 18 6 0 -1.013352 -1.004832 -1.086408 19 1 0 -1.005653 -1.139327 -2.165745 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3231982 1.0263988 0.8720450 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 346.3985399701 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999282 -0.014802 -0.002861 0.034772 Ang= -4.34 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) = 0.467289304567E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 1.0014 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 0.033064740 -0.035881740 -0.042242531 2 8 0.014175468 0.006456947 -0.001099005 3 8 -0.000241385 0.025025639 0.004524606 4 6 0.000572728 0.000906512 0.001288318 5 1 0.000931349 -0.000046667 -0.000434043 6 6 0.002524703 -0.001256161 -0.001187586 7 1 -0.001331701 0.000165381 0.000618237 8 6 0.000791214 -0.000261085 -0.000923034 9 6 0.001356933 0.000744399 -0.000922975 10 1 0.000205743 0.000096289 -0.000181447 11 1 -0.000043530 -0.000033494 0.000038608 12 6 -0.002342326 0.001473983 0.002659512 13 6 0.001023201 0.000684336 -0.000020354 14 1 -0.000024161 -0.000032953 0.000154899 15 1 -0.000467249 0.000050367 0.000088789 16 6 -0.028853803 0.007674666 0.039053696 17 1 0.000224600 -0.000041231 -0.000314378 18 6 -0.018832155 -0.004860686 -0.001045151 19 1 -0.002734368 -0.000864501 -0.000056164 ------------------------------------------------------------------- Cartesian Forces: Max 0.042242531 RMS 0.011770497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043380983 RMS 0.004960857 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 --- -0.01276 0.00402 0.01055 0.01168 0.01698 Eigenvalues --- 0.01811 0.01910 0.02020 0.02111 0.02437 Eigenvalues --- 0.02615 0.03593 0.03987 0.04437 0.04574 Eigenvalues --- 0.04850 0.05934 0.07766 0.08301 0.08560 Eigenvalues --- 0.08623 0.09966 0.10320 0.10682 0.10765 Eigenvalues --- 0.10870 0.11911 0.12681 0.15617 0.16119 Eigenvalues --- 0.17835 0.26010 0.26235 0.26845 0.26896 Eigenvalues --- 0.26949 0.27708 0.27939 0.28036 0.35963 Eigenvalues --- 0.36368 0.38411 0.40580 0.45303 0.53080 Eigenvalues --- 0.60056 0.65933 0.75363 0.767341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D7 D8 D1 A3 1 0.39785 0.38577 0.38406 0.37751 -0.35882 D33 D32 D38 D36 D37 1 -0.16720 -0.16719 0.16413 0.15387 0.13354 RFO step: Lambda0=7.721506732D-04 Lambda=-5.63276988D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06725844 RMS(Int)= 0.04094267 Iteration 2 RMS(Cart)= 0.00467132 RMS(Int)= 0.00874608 Iteration 3 RMS(Cart)= 0.00086508 RMS(Int)= 0.00196394 Iteration 4 RMS(Cart)= 0.00006934 RMS(Int)= 0.00196342 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00196342 Iteration 1 RMS(Cart)= 0.00009247 RMS(Int)= 0.00003599 Iteration 2 RMS(Cart)= 0.00001731 RMS(Int)= 0.00003891 Iteration 3 RMS(Cart)= 0.00000390 RMS(Int)= 0.00004029 Iteration 4 RMS(Cart)= 0.00000089 RMS(Int)= 0.00004064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76495 -0.00232 0.00000 -0.00853 -0.00728 2.75767 R2 2.73145 0.00001 0.00000 -0.00307 -0.00307 2.72839 R3 4.53534 0.04338 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01902 0.00000 0.00000 0.00000 4.63088 R5 2.05470 -0.00002 0.00000 0.00069 0.00069 2.05539 R6 2.76098 0.00173 0.00000 -0.00042 0.00099 2.76197 R7 2.56578 -0.00045 0.00000 -0.00626 -0.00595 2.55982 R8 2.05667 -0.00022 0.00000 -0.00120 -0.00120 2.05547 R9 2.55199 0.00119 0.00000 -0.00249 -0.00154 2.55045 R10 2.53332 -0.00015 0.00000 0.00097 0.00097 2.53429 R11 2.81006 0.00397 0.00000 0.00323 0.00168 2.81174 R12 2.78555 0.00299 0.00000 0.00092 -0.00075 2.78479 R13 2.04167 0.00002 0.00000 0.00008 0.00008 2.04175 R14 2.04340 0.00001 0.00000 -0.00012 -0.00012 2.04328 R15 2.53858 0.00075 0.00000 0.00154 0.00154 2.54012 R16 2.80226 0.00156 0.00000 0.00215 0.00247 2.80473 R17 2.03954 0.00009 0.00000 -0.00001 -0.00001 2.03953 R18 2.04026 0.00023 0.00000 0.00117 0.00117 2.04143 R19 2.06358 -0.00010 0.00000 0.00107 0.00107 2.06465 R20 2.05548 0.00091 0.00000 0.00314 0.00314 2.05861 A1 1.87656 0.00428 0.00000 0.00563 0.01601 1.89257 A2 1.26359 -0.00426 0.00000 -0.01498 -0.01927 1.24432 A3 3.13243 0.00022 0.00000 -0.06493 -0.06746 3.06497 A4 1.77556 0.00812 0.00000 0.18682 0.18547 1.96104 A5 2.06126 -0.00061 0.00000 -0.00050 0.00009 2.06135 A6 2.14135 -0.00101 0.00000 -0.00099 -0.00039 2.14096 A7 2.06234 0.00168 0.00000 0.00626 0.00456 2.06690 A8 2.05090 -0.00014 0.00000 -0.00465 -0.00464 2.04626 A9 2.06849 0.00095 0.00000 0.00911 0.00857 2.07706 A10 2.13693 -0.00044 0.00000 -0.00182 -0.00144 2.13549 A11 2.16296 -0.00169 0.00000 -0.00587 -0.00502 2.15794 A12 2.11061 0.00005 0.00000 0.00262 0.00344 2.11405 A13 2.00590 0.00160 0.00000 0.00633 0.00409 2.00999 A14 2.16090 -0.00002 0.00000 0.00120 0.00120 2.16210 A15 2.14868 0.00000 0.00000 0.00062 0.00062 2.14930 A16 1.97357 0.00003 0.00000 -0.00181 -0.00181 1.97176 A17 2.14825 0.00082 0.00000 0.00024 -0.00004 2.14821 A18 2.01128 -0.00076 0.00000 0.00982 0.01055 2.02183 A19 2.12043 -0.00009 0.00000 -0.00872 -0.00926 2.11116 A20 2.15789 -0.00003 0.00000 -0.00006 -0.00008 2.15781 A21 2.15737 -0.00007 0.00000 -0.00048 -0.00049 2.15688 A22 1.96792 0.00010 0.00000 0.00049 0.00047 1.96839 A23 1.92683 -0.00106 0.00000 0.02114 0.01546 1.94229 A24 1.29031 0.00170 0.00000 0.05095 0.05208 1.34239 A25 1.74064 -0.00064 0.00000 -0.05499 -0.05188 1.68876 A26 2.10855 -0.00056 0.00000 0.00313 0.00257 2.11112 A27 2.10209 -0.00014 0.00000 -0.00413 -0.00334 2.09875 A28 2.03027 0.00082 0.00000 -0.00278 -0.00282 2.02745 A29 1.24570 0.00439 0.00000 0.00394 0.00561 1.25131 A30 1.69137 -0.00284 0.00000 -0.06915 -0.07196 1.61941 A31 1.86602 -0.00139 0.00000 0.03525 0.03708 1.90310 A32 2.10686 -0.00230 0.00000 0.01953 0.01846 2.12532 A33 2.13271 0.00027 0.00000 -0.00743 -0.00638 2.12633 A34 2.03965 0.00195 0.00000 -0.00864 -0.00934 2.03030 D1 -2.02894 -0.00499 0.00000 0.00193 0.00026 -2.02868 D2 1.10316 -0.00478 0.00000 -0.06550 -0.07093 1.03223 D3 -0.07126 0.00268 0.00000 0.19525 0.19461 0.12335 D4 -2.12183 0.00269 0.00000 0.18093 0.17802 -1.94381 D5 2.15839 0.00159 0.00000 0.16788 0.16756 2.32595 D6 1.34281 0.00056 0.00000 0.30243 0.30282 1.64564 D7 -0.70775 0.00057 0.00000 0.28811 0.28623 -0.42152 D8 -2.71072 -0.00053 0.00000 0.27506 0.27577 -2.43495 D9 -2.32634 -0.00028 0.00000 0.08750 0.09123 -2.23512 D10 -0.22953 -0.00204 0.00000 0.13001 0.13465 -0.09488 D11 1.87947 -0.00157 0.00000 0.10244 0.10455 1.98402 D12 -0.17436 0.00117 0.00000 -0.01990 -0.02004 -0.19441 D13 -3.07519 -0.00040 0.00000 -0.03124 -0.03104 -3.10622 D14 2.76882 0.00137 0.00000 0.00562 0.00438 2.77320 D15 -0.13200 -0.00020 0.00000 -0.00572 -0.00662 -0.13862 D16 2.00358 -0.00134 0.00000 -0.08143 -0.08092 1.92266 D17 -2.83121 -0.00005 0.00000 -0.00747 -0.00821 -2.83942 D18 -0.00917 0.00051 0.00000 -0.02185 -0.02165 -0.03082 D19 -0.92992 -0.00161 0.00000 -0.10831 -0.10662 -1.03653 D20 0.51848 -0.00032 0.00000 -0.03435 -0.03391 0.48457 D21 -2.94267 0.00023 0.00000 -0.04873 -0.04734 -2.99001 D22 1.09919 0.00139 0.00000 -0.01422 -0.01705 1.08214 D23 -0.41898 0.00132 0.00000 0.07494 0.07552 -0.34346 D24 2.82117 0.00222 0.00000 0.03245 0.03218 2.85335 D25 -1.78912 -0.00032 0.00000 -0.02585 -0.02827 -1.81738 D26 2.97590 -0.00039 0.00000 0.06331 0.06430 3.04020 D27 -0.06714 0.00051 0.00000 0.02082 0.02096 -0.04617 D28 0.01796 0.00054 0.00000 -0.00901 -0.00969 0.00827 D29 -3.11413 0.00035 0.00000 -0.01061 -0.01129 -3.12542 D30 3.06230 -0.00004 0.00000 0.03160 0.03228 3.09459 D31 -0.06979 -0.00023 0.00000 0.03001 0.03068 -0.03910 D32 -0.18633 -0.00037 0.00000 0.08689 0.08626 -0.10007 D33 2.87009 -0.00074 0.00000 0.10407 0.10440 2.97449 D34 3.04724 0.00025 0.00000 0.04862 0.04656 3.09379 D35 -0.17953 -0.00012 0.00000 0.06580 0.06471 -0.11483 D36 2.53236 -0.00420 0.00000 -0.10727 -0.10546 2.42690 D37 -2.48708 -0.00060 0.00000 -0.14431 -0.14505 -2.63213 D38 0.56104 -0.00153 0.00000 -0.10405 -0.10392 0.45712 D39 -0.69819 -0.00489 0.00000 -0.07075 -0.06734 -0.76553 D40 0.56556 -0.00130 0.00000 -0.10780 -0.10694 0.45862 D41 -2.66951 -0.00223 0.00000 -0.06754 -0.06580 -2.73531 D42 3.08634 -0.00031 0.00000 0.01483 0.01527 3.10161 D43 -0.04921 0.00014 0.00000 0.02607 0.02651 -0.02270 D44 0.03512 0.00011 0.00000 -0.00431 -0.00474 0.03037 D45 -3.10044 0.00056 0.00000 0.00694 0.00650 -3.09394 D46 1.47895 0.00046 0.00000 0.05234 0.04690 1.52584 D47 -0.34509 0.00070 0.00000 0.00040 0.00052 -0.34457 D48 3.10348 0.00033 0.00000 0.01451 0.01358 3.11706 D49 -1.74634 0.00014 0.00000 0.06968 0.06510 -1.68124 D50 2.71281 0.00039 0.00000 0.01774 0.01872 2.73153 D51 -0.12180 0.00001 0.00000 0.03185 0.03177 -0.09003 Item Value Threshold Converged? Maximum Force 0.005541 0.000450 NO RMS Force 0.001251 0.000300 NO Maximum Displacement 0.305853 0.001800 NO RMS Displacement 0.066405 0.001200 NO Predicted change in Energy=-3.923398D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606945 0.314200 -0.364788 2 8 0 1.105610 -1.053926 -0.445000 3 8 0 2.390024 0.583613 -1.547480 4 6 0 -0.217637 -1.385249 1.568607 5 1 0 0.132274 -2.059383 2.347143 6 6 0 -0.934232 -1.959447 0.431513 7 1 0 -0.919065 -3.042180 0.328723 8 6 0 -1.475678 0.309702 -0.371870 9 6 0 -2.369185 1.022086 -1.073776 10 1 0 -2.534989 2.081144 -0.938603 11 1 0 -3.005720 0.588774 -1.832839 12 6 0 -0.608479 0.890490 0.688565 13 6 0 -0.564254 2.205926 0.961457 14 1 0 0.034239 2.632710 1.751706 15 1 0 -1.136115 2.947444 0.422827 16 6 0 0.156302 -0.084836 1.505078 17 1 0 0.812994 0.337015 2.269603 18 6 0 -1.340311 -1.144941 -0.565083 19 1 0 -1.634086 -1.532244 -1.539979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.459294 0.000000 3 O 1.443799 2.355147 0.000000 4 C 3.155193 2.432154 4.515121 0.000000 5 H 3.893985 3.123202 5.220244 1.087664 0.000000 6 C 3.501592 2.397749 4.629714 1.461572 2.194780 7 H 4.257578 2.941277 5.255148 2.185116 2.478956 8 C 3.082634 2.920253 4.049783 2.867224 3.948557 9 C 4.100411 4.096264 4.802783 4.172122 5.239793 10 H 4.539490 4.829728 5.183540 4.865399 5.920675 11 H 4.848426 4.639783 5.403287 4.820788 5.859350 12 C 2.519874 2.829103 3.753011 2.471077 3.464296 13 C 3.170435 3.923417 4.201716 3.658594 4.538517 14 H 3.511188 4.423194 4.542373 4.030008 4.730739 15 H 3.883129 4.667914 4.680114 4.574784 5.511817 16 C 2.399999 2.375527 3.841152 1.354600 2.146739 17 H 2.751526 3.064215 4.137385 2.125980 2.492411 18 C 3.294772 2.450557 4.227104 2.422968 3.389066 19 H 3.910845 2.988930 4.546469 3.419246 4.302049 6 7 8 9 10 6 C 0.000000 7 H 1.087706 0.000000 8 C 2.467312 3.469259 0.000000 9 C 3.635179 4.537411 1.341088 0.000000 10 H 4.556975 5.519581 2.140405 1.080448 0.000000 11 H 3.988957 4.712780 2.133856 1.081255 1.802336 12 C 2.879989 3.961293 1.487908 2.494644 2.788687 13 C 4.215217 5.298004 2.490806 2.966720 2.740364 14 H 4.875321 5.927735 3.490815 4.043997 3.760708 15 H 4.911051 5.994294 2.775703 2.732634 2.135607 16 C 2.419912 3.359480 2.518323 3.775427 4.231559 17 H 3.421273 4.264504 3.495159 4.666237 4.954146 18 C 1.349638 2.139124 1.473650 2.452215 3.460405 19 H 2.135201 2.506633 2.186857 2.698577 3.772248 11 12 13 14 15 11 H 0.000000 12 C 3.492173 0.000000 13 C 4.047718 1.344171 0.000000 14 H 5.125231 2.139786 1.079274 0.000000 15 H 3.761220 2.140112 1.080277 1.798529 0.000000 16 C 4.646915 1.484198 2.462177 2.731443 3.469342 17 H 5.610346 2.196952 2.664749 2.478889 3.744856 18 C 2.717823 2.500038 3.763097 4.639779 4.214888 19 H 2.542806 3.447887 4.623380 5.564652 4.916116 16 17 18 19 16 C 0.000000 17 H 1.092566 0.000000 18 C 2.765726 3.855951 0.000000 19 H 3.817441 4.898494 1.089372 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 1.634589 0.278327 -0.020976 2 8 0 1.136572 -1.009233 -0.493953 3 8 0 2.612991 0.764179 -0.965027 4 6 0 -0.517698 -1.712978 1.144188 5 1 0 -0.315889 -2.561380 1.794188 6 6 0 -1.035417 -1.980324 -0.196217 7 1 0 -1.017041 -3.011956 -0.540462 8 6 0 -1.400615 0.436031 -0.536049 9 6 0 -2.150546 1.332832 -1.193215 10 1 0 -2.323183 2.342026 -0.848116 11 1 0 -2.652607 1.113929 -2.125486 12 6 0 -0.721273 0.719088 0.757104 13 6 0 -0.707358 1.936088 1.327641 14 1 0 -0.248221 2.143647 2.282076 15 1 0 -1.168184 2.807998 0.886722 16 6 0 -0.121321 -0.452555 1.442782 17 1 0 0.399504 -0.247077 2.380984 18 6 0 -1.253177 -0.943624 -1.032493 19 1 0 -1.379874 -1.087341 -2.104885 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3293700 1.0004547 0.8514344 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 345.6583033996 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998890 -0.005868 -0.017012 0.043526 Ang= -5.40 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) = 0.423605352007E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-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 0.024363293 -0.030535379 -0.043291260 2 8 0.015718608 0.003367894 -0.003539321 3 8 0.003138618 0.023168575 0.006900074 4 6 -0.001529359 -0.002624832 0.001089822 5 1 0.000848006 -0.000084668 -0.000717576 6 6 0.002971899 -0.000782827 -0.000077139 7 1 -0.002189987 -0.000187758 0.000851056 8 6 0.001508796 0.000050287 0.000450194 9 6 0.000727842 0.000243888 -0.000544889 10 1 0.000156372 -0.000081386 -0.000041345 11 1 0.000085792 -0.000031546 0.000050283 12 6 -0.000778004 0.001721476 0.001858015 13 6 0.000385551 -0.000515598 -0.000218993 14 1 -0.000109542 0.000019571 0.000016057 15 1 -0.000046295 -0.000107316 0.000041998 16 6 -0.028555110 0.010933723 0.038331393 17 1 0.000564697 0.000113646 -0.000454953 18 6 -0.014746332 -0.003862938 -0.001242425 19 1 -0.002514844 -0.000804813 0.000539006 ------------------------------------------------------------------- Cartesian Forces: Max 0.043291260 RMS 0.011041268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041639599 RMS 0.004686913 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 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 --- -0.01312 0.00197 0.01063 0.01172 0.01699 Eigenvalues --- 0.01821 0.01916 0.02033 0.02110 0.02435 Eigenvalues --- 0.02623 0.03600 0.03981 0.04435 0.04573 Eigenvalues --- 0.04850 0.05906 0.07788 0.08335 0.08560 Eigenvalues --- 0.08628 0.10044 0.10342 0.10710 0.10783 Eigenvalues --- 0.10877 0.12049 0.12763 0.15678 0.16181 Eigenvalues --- 0.17856 0.26027 0.26243 0.26846 0.26897 Eigenvalues --- 0.26953 0.27724 0.27940 0.28037 0.36088 Eigenvalues --- 0.36381 0.38479 0.40655 0.45744 0.53093 Eigenvalues --- 0.60298 0.66093 0.75375 0.767581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D7 D8 D1 A3 1 0.41568 0.40072 0.39527 0.37534 -0.36170 D32 D33 D38 D36 D37 1 -0.16592 -0.16568 0.15438 0.14138 0.13129 RFO step: Lambda0=9.073357874D-05 Lambda=-5.13307746D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08898022 RMS(Int)= 0.01364605 Iteration 2 RMS(Cart)= 0.01420210 RMS(Int)= 0.00224395 Iteration 3 RMS(Cart)= 0.00020032 RMS(Int)= 0.00223859 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00223859 Iteration 1 RMS(Cart)= 0.00011835 RMS(Int)= 0.00005360 Iteration 2 RMS(Cart)= 0.00002635 RMS(Int)= 0.00005817 Iteration 3 RMS(Cart)= 0.00000631 RMS(Int)= 0.00006046 Iteration 4 RMS(Cart)= 0.00000151 RMS(Int)= 0.00006106 Iteration 5 RMS(Cart)= 0.00000036 RMS(Int)= 0.00006121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75767 0.00023 0.00000 -0.00202 -0.00129 2.75638 R2 2.72839 0.00037 0.00000 -0.00488 -0.00488 2.72350 R3 4.53534 0.04164 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01822 0.00000 0.00000 0.00000 4.63088 R5 2.05539 -0.00019 0.00000 0.00039 0.00039 2.05578 R6 2.76197 0.00028 0.00000 -0.00933 -0.00792 2.75406 R7 2.55982 0.00293 0.00000 0.00623 0.00652 2.56634 R8 2.05547 0.00008 0.00000 -0.00103 -0.00103 2.05444 R9 2.55045 0.00116 0.00000 0.00033 0.00145 2.55189 R10 2.53429 -0.00030 0.00000 0.00331 0.00331 2.53760 R11 2.81174 0.00170 0.00000 -0.00456 -0.00568 2.80606 R12 2.78479 0.00228 0.00000 0.00014 -0.00161 2.78319 R13 2.04175 -0.00011 0.00000 -0.00044 -0.00044 2.04131 R14 2.04328 -0.00007 0.00000 -0.00078 -0.00078 2.04250 R15 2.54012 -0.00062 0.00000 -0.00162 -0.00162 2.53849 R16 2.80473 -0.00047 0.00000 -0.00864 -0.00785 2.79688 R17 2.03953 -0.00004 0.00000 -0.00035 -0.00035 2.03918 R18 2.04143 -0.00007 0.00000 -0.00013 -0.00013 2.04129 R19 2.06465 0.00006 0.00000 0.00118 0.00118 2.06583 R20 2.05861 0.00048 0.00000 0.00224 0.00224 2.06085 A1 1.89257 0.00263 0.00000 -0.01861 -0.01359 1.87897 A2 1.24432 -0.00275 0.00000 0.02357 0.01720 1.26153 A3 3.06497 -0.00241 0.00000 0.03081 0.02598 3.09095 A4 1.96104 0.00484 0.00000 0.14564 0.13961 2.10065 A5 2.06135 -0.00058 0.00000 -0.00377 -0.00287 2.05847 A6 2.14096 -0.00032 0.00000 -0.00712 -0.00617 2.13479 A7 2.06690 0.00090 0.00000 0.01368 0.01148 2.07839 A8 2.04626 0.00055 0.00000 0.01297 0.01248 2.05874 A9 2.07706 0.00025 0.00000 0.00038 -0.00121 2.07585 A10 2.13549 -0.00041 0.00000 0.00084 0.00068 2.13616 A11 2.15794 -0.00134 0.00000 -0.00517 -0.00322 2.15472 A12 2.11405 -0.00079 0.00000 -0.01320 -0.01133 2.10273 A13 2.00999 0.00210 0.00000 0.01954 0.01546 2.02546 A14 2.16210 -0.00006 0.00000 -0.00014 -0.00014 2.16196 A15 2.14930 -0.00004 0.00000 0.00131 0.00131 2.15061 A16 1.97176 0.00010 0.00000 -0.00115 -0.00115 1.97061 A17 2.14821 0.00068 0.00000 0.00370 0.00448 2.15269 A18 2.02183 -0.00121 0.00000 -0.00172 -0.00325 2.01858 A19 2.11116 0.00051 0.00000 -0.00096 -0.00029 2.11087 A20 2.15781 0.00012 0.00000 0.00089 0.00089 2.15870 A21 2.15688 -0.00013 0.00000 0.00017 0.00017 2.15704 A22 1.96839 0.00001 0.00000 -0.00110 -0.00111 1.96728 A23 1.94229 -0.00118 0.00000 0.01221 0.00812 1.95041 A24 1.34239 0.00024 0.00000 0.03201 0.03194 1.37433 A25 1.68876 0.00025 0.00000 -0.05761 -0.05493 1.63383 A26 2.11112 0.00003 0.00000 0.00642 0.00569 2.11680 A27 2.09875 -0.00028 0.00000 -0.00878 -0.00832 2.09044 A28 2.02745 0.00055 0.00000 0.00881 0.00906 2.03651 A29 1.25131 0.00526 0.00000 0.06320 0.06278 1.31409 A30 1.61941 -0.00221 0.00000 -0.10120 -0.10566 1.51375 A31 1.90310 -0.00207 0.00000 0.05876 0.06262 1.96572 A32 2.12532 -0.00182 0.00000 0.01590 0.01483 2.14015 A33 2.12633 0.00028 0.00000 -0.00782 -0.00841 2.11792 A34 2.03030 0.00145 0.00000 -0.00882 -0.00718 2.02312 D1 -2.02868 -0.00214 0.00000 -0.13799 -0.14246 -2.17114 D2 1.03223 -0.00475 0.00000 -0.10517 -0.11492 0.91731 D3 0.12335 0.00104 0.00000 0.17119 0.16969 0.29304 D4 -1.94381 0.00086 0.00000 0.15480 0.15323 -1.79058 D5 2.32595 0.00035 0.00000 0.13350 0.13333 2.45928 D6 1.64564 0.00192 0.00000 0.20519 0.20469 1.85032 D7 -0.42152 0.00175 0.00000 0.18880 0.18822 -0.23329 D8 -2.43495 0.00123 0.00000 0.16749 0.16833 -2.26662 D9 -2.23512 0.00105 0.00000 0.16281 0.16693 -2.06819 D10 -0.09488 -0.00090 0.00000 0.20660 0.20795 0.11308 D11 1.98402 -0.00077 0.00000 0.16887 0.16715 2.15117 D12 -0.19441 0.00198 0.00000 0.10563 0.10541 -0.08899 D13 -3.10622 0.00027 0.00000 0.03978 0.04034 -3.06588 D14 2.77320 0.00195 0.00000 0.12208 0.12062 2.89382 D15 -0.13862 0.00024 0.00000 0.05623 0.05555 -0.08307 D16 1.92266 -0.00003 0.00000 -0.08756 -0.08624 1.83642 D17 -2.83942 -0.00041 0.00000 -0.03908 -0.04005 -2.87947 D18 -0.03082 0.00074 0.00000 -0.01478 -0.01494 -0.04576 D19 -1.03653 0.00002 0.00000 -0.10529 -0.10260 -1.13913 D20 0.48457 -0.00036 0.00000 -0.05681 -0.05641 0.42816 D21 -2.99001 0.00079 0.00000 -0.03251 -0.03130 -3.02131 D22 1.08214 0.00219 0.00000 -0.04264 -0.04690 1.03525 D23 -0.34346 0.00063 0.00000 0.04807 0.04822 -0.29524 D24 2.85335 0.00265 0.00000 0.06508 0.06353 2.91688 D25 -1.81738 0.00025 0.00000 -0.11367 -0.11659 -1.93398 D26 3.04020 -0.00131 0.00000 -0.02296 -0.02148 3.01872 D27 -0.04617 0.00071 0.00000 -0.00596 -0.00617 -0.05234 D28 0.00827 0.00038 0.00000 -0.00780 -0.00839 -0.00012 D29 -3.12542 0.00026 0.00000 -0.01147 -0.01206 -3.13748 D30 3.09459 -0.00018 0.00000 0.01960 0.02019 3.11478 D31 -0.03910 -0.00030 0.00000 0.01593 0.01652 -0.02259 D32 -0.10007 -0.00089 0.00000 0.14173 0.14197 0.04190 D33 2.97449 -0.00126 0.00000 0.15892 0.16035 3.13484 D34 3.09379 -0.00029 0.00000 0.11671 0.11531 -3.07408 D35 -0.11483 -0.00065 0.00000 0.13391 0.13368 0.01886 D36 2.42690 -0.00457 0.00000 -0.17443 -0.16979 2.25711 D37 -2.63213 0.00059 0.00000 -0.16690 -0.16846 -2.80059 D38 0.45712 -0.00135 0.00000 -0.18304 -0.18308 0.27404 D39 -0.76553 -0.00518 0.00000 -0.14987 -0.14374 -0.90927 D40 0.45862 -0.00002 0.00000 -0.14234 -0.14241 0.31621 D41 -2.73531 -0.00196 0.00000 -0.15848 -0.15704 -2.89235 D42 3.10161 -0.00030 0.00000 0.00382 0.00441 3.10602 D43 -0.02270 -0.00016 0.00000 0.00730 0.00789 -0.01482 D44 0.03037 0.00014 0.00000 -0.01421 -0.01480 0.01557 D45 -3.09394 0.00028 0.00000 -0.01073 -0.01133 -3.10527 D46 1.52584 -0.00032 0.00000 -0.00892 -0.01340 1.51245 D47 -0.34457 0.00092 0.00000 -0.04060 -0.04075 -0.38531 D48 3.11706 -0.00004 0.00000 -0.06076 -0.06196 3.05510 D49 -1.68124 -0.00066 0.00000 0.00807 0.00470 -1.67654 D50 2.73153 0.00058 0.00000 -0.02361 -0.02265 2.70889 D51 -0.09003 -0.00038 0.00000 -0.04376 -0.04386 -0.13389 Item Value Threshold Converged? Maximum Force 0.003406 0.000450 NO RMS Force 0.000954 0.000300 NO Maximum Displacement 0.395203 0.001800 NO RMS Displacement 0.101340 0.001200 NO Predicted change in Energy=-4.222665D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.638928 0.359862 -0.364053 2 8 0 1.013775 -0.937561 -0.595189 3 8 0 2.458580 0.660657 -1.510697 4 6 0 -0.160385 -1.401530 1.554230 5 1 0 0.264032 -2.076049 2.294745 6 6 0 -0.960915 -1.980240 0.482683 7 1 0 -1.026989 -3.063809 0.424058 8 6 0 -1.475125 0.292250 -0.359023 9 6 0 -2.275111 1.022832 -1.152424 10 1 0 -2.373768 2.096317 -1.083401 11 1 0 -2.892864 0.592575 -1.927978 12 6 0 -0.628195 0.877241 0.711227 13 6 0 -0.620359 2.185955 1.014030 14 1 0 -0.031118 2.612289 1.811193 15 1 0 -1.217903 2.922547 0.497098 16 6 0 0.180365 -0.088577 1.488377 17 1 0 0.872326 0.330214 2.223813 18 6 0 -1.423418 -1.173226 -0.496301 19 1 0 -1.843219 -1.580848 -1.416585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.458611 0.000000 3 O 1.441215 2.340923 0.000000 4 C 3.165414 2.492774 4.528286 0.000000 5 H 3.859172 3.195307 5.175615 1.087873 0.000000 6 C 3.598920 2.479594 4.758240 1.457383 2.189347 7 H 4.410188 3.118415 5.455650 2.188941 2.478280 8 C 3.114791 2.786186 4.115351 2.873668 3.959292 9 C 4.047316 3.869163 4.761026 4.204233 5.285195 10 H 4.431080 4.573644 5.059179 4.908268 5.981513 11 H 4.799704 4.402212 5.368120 4.854758 5.909225 12 C 2.561982 2.774219 3.809466 2.474328 3.467783 13 C 3.215293 3.875091 4.263878 3.656972 4.537296 14 H 3.548827 4.414058 4.587202 4.024113 4.722441 15 H 3.933246 4.590633 4.760664 4.575316 5.514856 16 C 2.400000 2.399290 3.840060 1.358048 2.146457 17 H 2.699187 3.094193 4.070867 2.124563 2.482973 18 C 3.427216 2.450556 4.411580 2.419102 3.384156 19 H 4.123048 3.041533 4.851667 3.419039 4.296475 6 7 8 9 10 6 C 0.000000 7 H 1.087163 0.000000 8 C 2.477316 3.475222 0.000000 9 C 3.663213 4.554530 1.342838 0.000000 10 H 4.589890 5.541944 2.141715 1.080216 0.000000 11 H 4.020335 4.731036 2.135837 1.080844 1.801114 12 C 2.885850 3.971571 1.484904 2.491330 2.784576 13 C 4.213727 5.298437 2.490386 2.963880 2.735269 14 H 4.870399 5.927393 3.489638 4.042883 3.759376 15 H 4.909539 5.989845 2.778052 2.729016 2.125242 16 C 2.427413 3.382674 2.509694 3.773384 4.232187 17 H 3.424982 4.285546 3.490417 4.667446 4.959225 18 C 1.350404 2.139747 1.472800 2.445108 3.455107 19 H 2.131946 2.500674 2.182298 2.652444 3.730152 11 12 13 14 15 11 H 0.000000 12 C 3.489293 0.000000 13 C 4.044571 1.343311 0.000000 14 H 5.123498 2.139350 1.079089 0.000000 15 H 3.757028 2.139366 1.080207 1.797655 0.000000 16 C 4.645448 1.480046 2.457572 2.728298 3.464774 17 H 5.610959 2.199708 2.671228 2.488842 3.751106 18 C 2.706848 2.508967 3.769629 4.646843 4.219530 19 H 2.467193 3.470744 4.646728 5.593268 4.932926 16 17 18 19 16 C 0.000000 17 H 1.093188 0.000000 18 C 2.772640 3.863909 0.000000 19 H 3.841949 4.927356 1.090555 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 1.686374 0.116359 -0.010682 2 8 0 0.962332 -0.976898 -0.649508 3 8 0 2.741591 0.522864 -0.904199 4 6 0 -0.650652 -1.702662 1.107043 5 1 0 -0.462631 -2.584274 1.716039 6 6 0 -1.295619 -1.890908 -0.186227 7 1 0 -1.482105 -2.908817 -0.519407 8 6 0 -1.354899 0.564070 -0.512811 9 6 0 -1.891536 1.573199 -1.217718 10 1 0 -1.868677 2.606304 -0.903013 11 1 0 -2.397091 1.432317 -2.162595 12 6 0 -0.663732 0.750984 0.788069 13 6 0 -0.553107 1.941169 1.401020 14 1 0 -0.079944 2.078224 2.361106 15 1 0 -0.944973 2.861775 0.993869 16 6 0 -0.144589 -0.482130 1.420884 17 1 0 0.439507 -0.355680 2.336254 18 6 0 -1.458629 -0.823107 -0.996670 19 1 0 -1.740876 -0.943010 -2.043221 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3317245 0.9820253 0.8439966 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 345.1385678021 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998573 -0.013336 -0.000979 0.051696 Ang= -6.12 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) = 0.384662425005E-01 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 1.0011 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 0.018386745 -0.028490172 -0.044789656 2 8 0.010342081 0.001400875 -0.001347148 3 8 0.007972474 0.024067706 0.007452305 4 6 0.001152808 0.000766473 -0.000192859 5 1 0.000404222 0.000072957 -0.000275457 6 6 0.000683357 0.000358983 0.000524377 7 1 -0.000655387 0.000123356 0.000428490 8 6 -0.000945252 0.000888590 -0.002432331 9 6 0.000856403 0.000309371 0.000452156 10 1 0.000103238 -0.000031823 0.000007133 11 1 0.000023175 -0.000055798 -0.000017308 12 6 -0.000296969 0.001228913 0.001874346 13 6 0.000152364 0.000482007 -0.000077792 14 1 0.000032362 -0.000024765 -0.000017827 15 1 -0.000227432 -0.000106648 0.000139717 16 6 -0.023173853 0.003853892 0.037600438 17 1 -0.000420477 0.000618747 -0.000025984 18 6 -0.013447020 -0.004810200 0.000511376 19 1 -0.000942839 -0.000652465 0.000186024 ------------------------------------------------------------------- Cartesian Forces: Max 0.044789656 RMS 0.010391099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038865040 RMS 0.004306049 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 --- -0.01297 0.00225 0.01065 0.01161 0.01699 Eigenvalues --- 0.01820 0.01918 0.02038 0.02109 0.02426 Eigenvalues --- 0.02635 0.03525 0.03972 0.04425 0.04571 Eigenvalues --- 0.04710 0.05878 0.07770 0.08356 0.08562 Eigenvalues --- 0.08631 0.10108 0.10396 0.10730 0.10812 Eigenvalues --- 0.10895 0.12104 0.12891 0.15796 0.16226 Eigenvalues --- 0.17892 0.26044 0.26249 0.26846 0.26898 Eigenvalues --- 0.26958 0.27743 0.27940 0.28037 0.36191 Eigenvalues --- 0.36476 0.38521 0.40788 0.46141 0.53123 Eigenvalues --- 0.60526 0.66254 0.75392 0.767931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D7 D8 A3 D1 1 0.45243 0.43292 0.42699 -0.36077 0.34984 D32 D33 D38 D36 D37 1 -0.14085 -0.13801 0.12529 0.11264 0.10116 RFO step: Lambda0=4.292404883D-04 Lambda=-2.81937869D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01054200 RMS(Int)= 0.06512627 Iteration 2 RMS(Cart)= 0.00269360 RMS(Int)= 0.06327295 Iteration 3 RMS(Cart)= 0.00249768 RMS(Int)= 0.06155391 Iteration 4 RMS(Cart)= 0.00232462 RMS(Int)= 0.05995355 Iteration 5 RMS(Cart)= 0.00217083 RMS(Int)= 0.05845870 Iteration 6 RMS(Cart)= 0.00203341 RMS(Int)= 0.05705816 Iteration 7 RMS(Cart)= 0.00191000 RMS(Int)= 0.05574236 Iteration 8 RMS(Cart)= 0.00179866 RMS(Int)= 0.05450303 Iteration 9 RMS(Cart)= 0.00169778 RMS(Int)= 0.05333300 Iteration 10 RMS(Cart)= 0.00160604 RMS(Int)= 0.05222603 Iteration 11 RMS(Cart)= 0.00152230 RMS(Int)= 0.05117662 Iteration 12 RMS(Cart)= 0.00144562 RMS(Int)= 0.05017994 Iteration 13 RMS(Cart)= 0.00137518 RMS(Int)= 0.04923172 Iteration 14 RMS(Cart)= 0.00131028 RMS(Int)= 0.04832814 Iteration 15 RMS(Cart)= 0.00125034 RMS(Int)= 0.04746581 Iteration 16 RMS(Cart)= 0.00119484 RMS(Int)= 0.04664168 Iteration 17 RMS(Cart)= 0.00114332 RMS(Int)= 0.04585302 Iteration 18 RMS(Cart)= 0.00109539 RMS(Int)= 0.04509736 Iteration 19 RMS(Cart)= 0.00105071 RMS(Int)= 0.04437246 Iteration 20 RMS(Cart)= 0.00100899 RMS(Int)= 0.04367631 Iteration 21 RMS(Cart)= 0.00096994 RMS(Int)= 0.04300705 Iteration 22 RMS(Cart)= 0.00093334 RMS(Int)= 0.04236302 Iteration 23 RMS(Cart)= 0.00089897 RMS(Int)= 0.04174266 Iteration 24 RMS(Cart)= 0.00086665 RMS(Int)= 0.04114458 Iteration 25 RMS(Cart)= 0.00083621 RMS(Int)= 0.04056748 Iteration 26 RMS(Cart)= 0.00080751 RMS(Int)= 0.04001017 Iteration 27 RMS(Cart)= 0.00078039 RMS(Int)= 0.03947155 Iteration 28 RMS(Cart)= 0.00075475 RMS(Int)= 0.03895062 Iteration 29 RMS(Cart)= 0.00073047 RMS(Int)= 0.03844643 Iteration 30 RMS(Cart)= 0.00070745 RMS(Int)= 0.03795811 Iteration 31 RMS(Cart)= 0.00068561 RMS(Int)= 0.03748486 Iteration 32 RMS(Cart)= 0.00066486 RMS(Int)= 0.03702593 Iteration 33 RMS(Cart)= 0.00064512 RMS(Int)= 0.03658061 Iteration 34 RMS(Cart)= 0.00062633 RMS(Int)= 0.03614826 Iteration 35 RMS(Cart)= 0.00060843 RMS(Int)= 0.03572826 Iteration 36 RMS(Cart)= 0.00059135 RMS(Int)= 0.03532005 Iteration 37 RMS(Cart)= 0.00057504 RMS(Int)= 0.03492309 Iteration 38 RMS(Cart)= 0.00055947 RMS(Int)= 0.03453687 Iteration 39 RMS(Cart)= 0.00054457 RMS(Int)= 0.03416095 Iteration 40 RMS(Cart)= 0.00053031 RMS(Int)= 0.03379486 Iteration 41 RMS(Cart)= 0.00051666 RMS(Int)= 0.03343820 Iteration 42 RMS(Cart)= 0.00050357 RMS(Int)= 0.03309057 Iteration 43 RMS(Cart)= 0.00049102 RMS(Int)= 0.03275161 Iteration 44 RMS(Cart)= 0.00047898 RMS(Int)= 0.03242097 Iteration 45 RMS(Cart)= 0.00046741 RMS(Int)= 0.03209832 Iteration 46 RMS(Cart)= 0.00045629 RMS(Int)= 0.03178334 Iteration 47 RMS(Cart)= 0.00044560 RMS(Int)= 0.03147575 Iteration 48 RMS(Cart)= 0.00043531 RMS(Int)= 0.03117526 Iteration 49 RMS(Cart)= 0.00042540 RMS(Int)= 0.03088162 Iteration 50 RMS(Cart)= 0.00041586 RMS(Int)= 0.03059456 Iteration 51 RMS(Cart)= 0.00040667 RMS(Int)= 0.03031386 Iteration 52 RMS(Cart)= 0.00039780 RMS(Int)= 0.03003928 Iteration 53 RMS(Cart)= 0.00038924 RMS(Int)= 0.02977062 Iteration 54 RMS(Cart)= 0.00038098 RMS(Int)= 0.02950766 Iteration 55 RMS(Cart)= 0.00037300 RMS(Int)= 0.02925022 Iteration 56 RMS(Cart)= 0.00036529 RMS(Int)= 0.02899810 Iteration 57 RMS(Cart)= 0.00035784 RMS(Int)= 0.02875114 Iteration 58 RMS(Cart)= 0.00035063 RMS(Int)= 0.02850915 Iteration 59 RMS(Cart)= 0.00034365 RMS(Int)= 0.02827198 Iteration 60 RMS(Cart)= 0.00033690 RMS(Int)= 0.02803948 Iteration 61 RMS(Cart)= 0.00033036 RMS(Int)= 0.02781150 Iteration 62 RMS(Cart)= 0.00032403 RMS(Int)= 0.02758789 Iteration 63 RMS(Cart)= 0.00031789 RMS(Int)= 0.02736853 Iteration 64 RMS(Cart)= 0.00031194 RMS(Int)= 0.02715328 Iteration 65 RMS(Cart)= 0.00030616 RMS(Int)= 0.02694203 Iteration 66 RMS(Cart)= 0.00030056 RMS(Int)= 0.02673464 Iteration 67 RMS(Cart)= 0.00029512 RMS(Int)= 0.02653101 Iteration 68 RMS(Cart)= 0.00028985 RMS(Int)= 0.02633103 Iteration 69 RMS(Cart)= 0.00028472 RMS(Int)= 0.02613459 Iteration 70 RMS(Cart)= 0.00027974 RMS(Int)= 0.02594160 Iteration 71 RMS(Cart)= 0.00027489 RMS(Int)= 0.02575196 Iteration 72 RMS(Cart)= 0.00027019 RMS(Int)= 0.02556557 Iteration 73 RMS(Cart)= 0.00026561 RMS(Int)= 0.02538234 Iteration 74 RMS(Cart)= 0.00026116 RMS(Int)= 0.02520219 Iteration 75 RMS(Cart)= 0.00025682 RMS(Int)= 0.02502504 Iteration 76 RMS(Cart)= 0.00025260 RMS(Int)= 0.02485081 Iteration 77 RMS(Cart)= 0.00024850 RMS(Int)= 0.02467941 Iteration 78 RMS(Cart)= 0.00024450 RMS(Int)= 0.02451078 Iteration 79 RMS(Cart)= 0.00024060 RMS(Int)= 0.02434485 Iteration 80 RMS(Cart)= 0.00023680 RMS(Int)= 0.02418154 Iteration 81 RMS(Cart)= 0.00023310 RMS(Int)= 0.02402079 Iteration 82 RMS(Cart)= 0.00022949 RMS(Int)= 0.02386253 Iteration 83 RMS(Cart)= 0.00022597 RMS(Int)= 0.02370671 Iteration 84 RMS(Cart)= 0.00022254 RMS(Int)= 0.02355327 Iteration 85 RMS(Cart)= 0.00021919 RMS(Int)= 0.02340214 Iteration 86 RMS(Cart)= 0.00021592 RMS(Int)= 0.02325327 Iteration 87 RMS(Cart)= 0.00021273 RMS(Int)= 0.02310660 Iteration 88 RMS(Cart)= 0.00008645 RMS(Int)= 0.02304701 Iteration 89 RMS(Cart)= 0.00008584 RMS(Int)= 0.02298784 Iteration 90 RMS(Cart)= 0.00008524 RMS(Int)= 0.02292908 Iteration 91 RMS(Cart)= 0.00008465 RMS(Int)= 0.02287073 Iteration 92 RMS(Cart)= 0.00008406 RMS(Int)= 0.02281279 Iteration 93 RMS(Cart)= 0.00008348 RMS(Int)= 0.02275525 Iteration 94 RMS(Cart)= 0.00008290 RMS(Int)= 0.02269810 Iteration 95 RMS(Cart)= 0.00008234 RMS(Int)= 0.02264135 Iteration 96 RMS(Cart)= 0.00008178 RMS(Int)= 0.02258499 Iteration 97 RMS(Cart)= 0.00008122 RMS(Int)= 0.02252901 Iteration 98 RMS(Cart)= 0.00008067 RMS(Int)= 0.02247340 Iteration 99 RMS(Cart)= 0.00008013 RMS(Int)= 0.02241818 Iteration100 RMS(Cart)= 0.00007960 RMS(Int)= 0.02236332 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 2.45D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00948780 RMS(Int)= 0.05861571 Iteration 2 RMS(Cart)= 0.00213470 RMS(Int)= 0.05714735 Iteration 3 RMS(Cart)= 0.00199714 RMS(Int)= 0.05577327 Iteration 4 RMS(Cart)= 0.00187389 RMS(Int)= 0.05448370 Iteration 5 RMS(Cart)= 0.00176293 RMS(Int)= 0.05327024 Iteration 6 RMS(Cart)= 0.00166259 RMS(Int)= 0.05212562 Iteration 7 RMS(Cart)= 0.00157150 RMS(Int)= 0.05104352 Iteration 8 RMS(Cart)= 0.00148850 RMS(Int)= 0.05001840 Iteration 9 RMS(Cart)= 0.00141260 RMS(Int)= 0.04904541 Iteration 10 RMS(Cart)= 0.00134298 RMS(Int)= 0.04812023 Iteration 11 RMS(Cart)= 0.00127893 RMS(Int)= 0.04723906 Iteration 12 RMS(Cart)= 0.00121985 RMS(Int)= 0.04639850 Iteration 13 RMS(Cart)= 0.00116519 RMS(Int)= 0.04559551 Iteration 14 RMS(Cart)= 0.00111452 RMS(Int)= 0.04482736 Iteration 15 RMS(Cart)= 0.00106743 RMS(Int)= 0.04409158 Iteration 16 RMS(Cart)= 0.00102357 RMS(Int)= 0.04338598 Iteration 17 RMS(Cart)= 0.00098265 RMS(Int)= 0.04270852 Iteration 18 RMS(Cart)= 0.00094438 RMS(Int)= 0.04205739 Iteration 19 RMS(Cart)= 0.00090854 RMS(Int)= 0.04143093 Iteration 20 RMS(Cart)= 0.00087491 RMS(Int)= 0.04082761 Iteration 21 RMS(Cart)= 0.00084331 RMS(Int)= 0.04024604 Iteration 22 RMS(Cart)= 0.00081356 RMS(Int)= 0.03968496 Iteration 23 RMS(Cart)= 0.00078552 RMS(Int)= 0.03914318 Iteration 24 RMS(Cart)= 0.00075905 RMS(Int)= 0.03861962 Iteration 25 RMS(Cart)= 0.00073404 RMS(Int)= 0.03811330 Iteration 26 RMS(Cart)= 0.00071036 RMS(Int)= 0.03762328 Iteration 27 RMS(Cart)= 0.00068792 RMS(Int)= 0.03714872 Iteration 28 RMS(Cart)= 0.00066664 RMS(Int)= 0.03668882 Iteration 29 RMS(Cart)= 0.00064643 RMS(Int)= 0.03624284 Iteration 30 RMS(Cart)= 0.00062721 RMS(Int)= 0.03581011 Iteration 31 RMS(Cart)= 0.00060893 RMS(Int)= 0.03538998 Iteration 32 RMS(Cart)= 0.00059151 RMS(Int)= 0.03498186 Iteration 33 RMS(Cart)= 0.00057490 RMS(Int)= 0.03458518 Iteration 34 RMS(Cart)= 0.00055904 RMS(Int)= 0.03419944 Iteration 35 RMS(Cart)= 0.00054390 RMS(Int)= 0.03382413 Iteration 36 RMS(Cart)= 0.00052942 RMS(Int)= 0.03345881 Iteration 37 RMS(Cart)= 0.00051558 RMS(Int)= 0.03310303 Iteration 38 RMS(Cart)= 0.00050231 RMS(Int)= 0.03275640 Iteration 39 RMS(Cart)= 0.00048960 RMS(Int)= 0.03241853 Iteration 40 RMS(Cart)= 0.00047741 RMS(Int)= 0.03208907 Iteration 41 RMS(Cart)= 0.00046572 RMS(Int)= 0.03176768 Iteration 42 RMS(Cart)= 0.00045449 RMS(Int)= 0.03145403 Iteration 43 RMS(Cart)= 0.00044370 RMS(Int)= 0.03114782 Iteration 44 RMS(Cart)= 0.00043332 RMS(Int)= 0.03084878 Iteration 45 RMS(Cart)= 0.00042334 RMS(Int)= 0.03055662 Iteration 46 RMS(Cart)= 0.00041373 RMS(Int)= 0.03027109 Iteration 47 RMS(Cart)= 0.00040447 RMS(Int)= 0.02999195 Iteration 48 RMS(Cart)= 0.00039555 RMS(Int)= 0.02971896 Iteration 49 RMS(Cart)= 0.00038695 RMS(Int)= 0.02945192 Iteration 50 RMS(Cart)= 0.00037865 RMS(Int)= 0.02919059 Iteration 51 RMS(Cart)= 0.00037064 RMS(Int)= 0.02893480 Iteration 52 RMS(Cart)= 0.00036290 RMS(Int)= 0.02868435 Iteration 53 RMS(Cart)= 0.00035542 RMS(Int)= 0.02843905 Iteration 54 RMS(Cart)= 0.00034820 RMS(Int)= 0.02819875 Iteration 55 RMS(Cart)= 0.00034121 RMS(Int)= 0.02796327 Iteration 56 RMS(Cart)= 0.00033444 RMS(Int)= 0.02773245 Iteration 57 RMS(Cart)= 0.00032790 RMS(Int)= 0.02750616 Iteration 58 RMS(Cart)= 0.00032156 RMS(Int)= 0.02728424 Iteration 59 RMS(Cart)= 0.00031542 RMS(Int)= 0.02706656 Iteration 60 RMS(Cart)= 0.00030947 RMS(Int)= 0.02685299 Iteration 61 RMS(Cart)= 0.00030370 RMS(Int)= 0.02664340 Iteration 62 RMS(Cart)= 0.00029810 RMS(Int)= 0.02643768 Iteration 63 RMS(Cart)= 0.00029267 RMS(Int)= 0.02623570 Iteration 64 RMS(Cart)= 0.00028740 RMS(Int)= 0.02603737 Iteration 65 RMS(Cart)= 0.00028229 RMS(Int)= 0.02584257 Iteration 66 RMS(Cart)= 0.00027732 RMS(Int)= 0.02565120 Iteration 67 RMS(Cart)= 0.00027249 RMS(Int)= 0.02546316 Iteration 68 RMS(Cart)= 0.00026779 RMS(Int)= 0.02527837 Iteration 69 RMS(Cart)= 0.00026323 RMS(Int)= 0.02509673 Iteration 70 RMS(Cart)= 0.00025879 RMS(Int)= 0.02491815 Iteration 71 RMS(Cart)= 0.00025448 RMS(Int)= 0.02474256 Iteration 72 RMS(Cart)= 0.00025028 RMS(Int)= 0.02456986 Iteration 73 RMS(Cart)= 0.00024618 RMS(Int)= 0.02439999 Iteration 74 RMS(Cart)= 0.00024220 RMS(Int)= 0.02423287 Iteration 75 RMS(Cart)= 0.00023833 RMS(Int)= 0.02406843 Iteration 76 RMS(Cart)= 0.00023455 RMS(Int)= 0.02390660 Iteration 77 RMS(Cart)= 0.00023087 RMS(Int)= 0.02374732 Iteration 78 RMS(Cart)= 0.00022728 RMS(Int)= 0.02359051 Iteration 79 RMS(Cart)= 0.00022378 RMS(Int)= 0.02343612 Iteration 80 RMS(Cart)= 0.00022037 RMS(Int)= 0.02328409 Iteration 81 RMS(Cart)= 0.00021704 RMS(Int)= 0.02313436 Iteration 82 RMS(Cart)= 0.00021379 RMS(Int)= 0.02298687 Iteration 83 RMS(Cart)= 0.00021062 RMS(Int)= 0.02284157 Iteration 84 RMS(Cart)= 0.00020753 RMS(Int)= 0.02269841 Iteration 85 RMS(Cart)= 0.00020450 RMS(Int)= 0.02255734 Iteration 86 RMS(Cart)= 0.00020155 RMS(Int)= 0.02241830 Iteration 87 RMS(Cart)= 0.00019867 RMS(Int)= 0.02228126 Iteration 88 RMS(Cart)= 0.00019586 RMS(Int)= 0.02214616 Iteration 89 RMS(Cart)= 0.00019310 RMS(Int)= 0.02201297 Iteration 90 RMS(Cart)= 0.00019041 RMS(Int)= 0.02188163 Iteration 91 RMS(Cart)= 0.00018778 RMS(Int)= 0.02175211 Iteration 92 RMS(Cart)= 0.00018521 RMS(Int)= 0.02162437 Iteration 93 RMS(Cart)= 0.00018270 RMS(Int)= 0.02149837 Iteration 94 RMS(Cart)= 0.00018024 RMS(Int)= 0.02137406 Iteration 95 RMS(Cart)= 0.00017783 RMS(Int)= 0.02125142 Iteration 96 RMS(Cart)= 0.00017547 RMS(Int)= 0.02113041 Iteration 97 RMS(Cart)= 0.00017317 RMS(Int)= 0.02101099 Iteration 98 RMS(Cart)= 0.00017091 RMS(Int)= 0.02089313 Iteration 99 RMS(Cart)= 0.00016870 RMS(Int)= 0.02077680 Iteration100 RMS(Cart)= 0.00016654 RMS(Int)= 0.02066197 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 2.18D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00843360 RMS(Int)= 0.05210467 Iteration 2 RMS(Cart)= 0.00226881 RMS(Int)= 0.05054419 Iteration 3 RMS(Cart)= 0.00213446 RMS(Int)= 0.04907572 Iteration 4 RMS(Cart)= 0.00201600 RMS(Int)= 0.04768840 Iteration 5 RMS(Cart)= 0.00191148 RMS(Int)= 0.04637271 Iteration 6 RMS(Cart)= 0.00181934 RMS(Int)= 0.04512017 Iteration 7 RMS(Cart)= 0.00173834 RMS(Int)= 0.04392316 Iteration 8 RMS(Cart)= 0.00166755 RMS(Int)= 0.04277468 Iteration 9 RMS(Cart)= 0.00160630 RMS(Int)= 0.04166819 Iteration 10 RMS(Cart)= 0.00155419 RMS(Int)= 0.04059742 Iteration 11 RMS(Cart)= 0.00151107 RMS(Int)= 0.03955619 Iteration 12 RMS(Cart)= 0.00147708 RMS(Int)= 0.03853823 Iteration 13 RMS(Cart)= 0.00145270 RMS(Int)= 0.03753692 Iteration 14 RMS(Cart)= 0.00143885 RMS(Int)= 0.03654503 Iteration 15 RMS(Cart)= 0.00143700 RMS(Int)= 0.03555427 Iteration 16 RMS(Cart)= 0.00144940 RMS(Int)= 0.03455482 Iteration 17 RMS(Cart)= 0.00147939 RMS(Int)= 0.03353456 Iteration 18 RMS(Cart)= 0.00153191 RMS(Int)= 0.03247793 Iteration 19 RMS(Cart)= 0.00161428 RMS(Int)= 0.03136432 Iteration 20 RMS(Cart)= 0.00173744 RMS(Int)= 0.03016557 Iteration 21 RMS(Cart)= 0.00191791 RMS(Int)= 0.02884207 Iteration 22 RMS(Cart)= 0.00218120 RMS(Int)= 0.02733659 Iteration 23 RMS(Cart)= 0.00256753 RMS(Int)= 0.02556406 Iteration 24 RMS(Cart)= 0.00314212 RMS(Int)= 0.02339429 Iteration 25 RMS(Cart)= 0.00401341 RMS(Int)= 0.02062205 Iteration 26 RMS(Cart)= 0.00536506 RMS(Int)= 0.01691540 Iteration 27 RMS(Cart)= 0.00748429 RMS(Int)= 0.01174813 Iteration 28 RMS(Cart)= 0.01042636 RMS(Int)= 0.00465858 Iteration 29 RMS(Cart)= 0.00588612 RMS(Int)= 0.00165732 Iteration 30 RMS(Cart)= 0.00045939 RMS(Int)= 0.00142352 Iteration 31 RMS(Cart)= 0.00012782 RMS(Int)= 0.00142078 Iteration 32 RMS(Cart)= 0.00000060 RMS(Int)= 0.00142078 Iteration 1 RMS(Cart)= 0.00003745 RMS(Int)= 0.00001738 Iteration 2 RMS(Cart)= 0.00000882 RMS(Int)= 0.00001890 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00001969 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00001990 ITry= 3 IFail=0 DXMaxC= 2.82D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75638 0.00296 0.00000 0.01038 0.00866 2.76504 R2 2.72350 0.00363 0.00000 0.00779 0.00623 2.72973 R3 4.53534 0.03887 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01579 0.00000 0.00000 0.00000 4.63088 R5 2.05578 -0.00008 0.00000 0.00073 0.00058 2.05636 R6 2.75406 -0.00016 0.00000 -0.00461 -0.00226 2.75179 R7 2.56634 -0.00152 0.00000 -0.00087 -0.00017 2.56617 R8 2.05444 -0.00011 0.00000 -0.00065 -0.00052 2.05392 R9 2.55189 0.00047 0.00000 0.00387 0.00396 2.55585 R10 2.53760 -0.00073 0.00000 -0.00037 -0.00030 2.53730 R11 2.80606 0.00290 0.00000 0.00019 -0.00132 2.80475 R12 2.78319 0.00250 0.00000 -0.00069 -0.00178 2.78140 R13 2.04131 -0.00004 0.00000 -0.00028 -0.00022 2.04109 R14 2.04250 0.00002 0.00000 -0.00015 -0.00012 2.04238 R15 2.53849 0.00035 0.00000 -0.00059 -0.00047 2.53802 R16 2.79688 0.00112 0.00000 -0.00062 -0.00047 2.79641 R17 2.03918 -0.00001 0.00000 -0.00071 -0.00056 2.03862 R18 2.04129 -0.00001 0.00000 -0.00032 -0.00026 2.04104 R19 2.06583 -0.00005 0.00000 0.00084 0.00067 2.06650 R20 2.06085 0.00045 0.00000 0.00287 0.00230 2.06315 A1 1.87897 0.00451 0.00000 0.01247 0.01658 1.89556 A2 1.26153 -0.00459 0.00000 -0.01593 -0.01557 1.24595 A3 3.09095 -0.00225 0.00000 0.06528 0.04980 3.14075 A4 2.10065 0.00474 0.00000 0.14323 0.11131 2.21195 A5 2.05847 -0.00031 0.00000 0.00175 0.00193 2.06040 A6 2.13479 -0.00050 0.00000 -0.00274 -0.00158 2.13320 A7 2.07839 0.00086 0.00000 0.00466 0.00232 2.08071 A8 2.05874 -0.00031 0.00000 0.00394 0.00342 2.06215 A9 2.07585 0.00094 0.00000 0.00492 0.00288 2.07873 A10 2.13616 -0.00051 0.00000 -0.00336 -0.00236 2.13381 A11 2.15472 -0.00085 0.00000 -0.00399 -0.00241 2.15231 A12 2.10273 0.00101 0.00000 0.00679 0.00622 2.10895 A13 2.02546 -0.00017 0.00000 -0.00193 -0.00355 2.02191 A14 2.16196 -0.00006 0.00000 0.00024 0.00019 2.16215 A15 2.15061 -0.00002 0.00000 0.00044 0.00035 2.15097 A16 1.97061 0.00009 0.00000 -0.00068 -0.00054 1.97007 A17 2.15269 0.00004 0.00000 0.00080 0.00132 2.15401 A18 2.01858 -0.00029 0.00000 0.00611 0.00362 2.02220 A19 2.11087 0.00024 0.00000 -0.00662 -0.00469 2.10619 A20 2.15870 0.00001 0.00000 0.00003 0.00002 2.15872 A21 2.15704 -0.00009 0.00000 -0.00032 -0.00025 2.15679 A22 1.96728 0.00007 0.00000 0.00020 0.00016 1.96744 A23 1.95041 -0.00112 0.00000 0.00936 0.00497 1.95538 A24 1.37433 0.00062 0.00000 0.04350 0.03463 1.40896 A25 1.63383 0.00030 0.00000 -0.04830 -0.03671 1.59712 A26 2.11680 0.00008 0.00000 -0.00107 -0.00124 2.11556 A27 2.09044 -0.00015 0.00000 0.00092 0.00131 2.09175 A28 2.03651 0.00017 0.00000 -0.00076 -0.00065 2.03586 A29 1.31409 0.00280 0.00000 0.04754 0.03721 1.35129 A30 1.51375 -0.00056 0.00000 -0.10235 -0.08347 1.43029 A31 1.96572 -0.00195 0.00000 0.05586 0.04677 2.01249 A32 2.14015 -0.00124 0.00000 0.01352 0.00992 2.15007 A33 2.11792 -0.00014 0.00000 -0.01169 -0.00898 2.10895 A34 2.02312 0.00131 0.00000 -0.00139 -0.00056 2.02256 D1 -2.17114 -0.00030 0.00000 -0.16606 -0.13455 -2.30569 D2 0.91731 -0.00274 0.00000 -0.09768 -0.08229 0.83501 D3 0.29304 0.00140 0.00000 0.16289 0.12836 0.42140 D4 -1.79058 0.00110 0.00000 0.14903 0.11715 -1.67343 D5 2.45928 0.00100 0.00000 0.14183 0.11261 2.57188 D6 1.85032 0.00136 0.00000 0.05668 0.04502 1.89535 D7 -0.23329 0.00106 0.00000 0.04282 0.03381 -0.19948 D8 -2.26662 0.00096 0.00000 0.03563 0.02927 -2.23735 D9 -2.06819 0.00029 0.00000 0.13943 0.11469 -1.95350 D10 0.11308 -0.00154 0.00000 0.17865 0.14524 0.25832 D11 2.15117 -0.00063 0.00000 0.14047 0.11230 2.26346 D12 -0.08899 0.00083 0.00000 0.07168 0.05740 -0.03159 D13 -3.06588 0.00005 0.00000 0.03593 0.02920 -3.03668 D14 2.89382 0.00112 0.00000 0.09646 0.07672 2.97054 D15 -0.08307 0.00034 0.00000 0.06071 0.04852 -0.03455 D16 1.83642 -0.00019 0.00000 -0.08265 -0.06504 1.77138 D17 -2.87947 -0.00007 0.00000 -0.02365 -0.01953 -2.89900 D18 -0.04576 0.00033 0.00000 -0.02723 -0.02183 -0.06759 D19 -1.13913 -0.00052 0.00000 -0.10904 -0.08555 -1.22468 D20 0.42816 -0.00040 0.00000 -0.05004 -0.04004 0.38812 D21 -3.02131 0.00000 0.00000 -0.05361 -0.04234 -3.06366 D22 1.03525 0.00185 0.00000 -0.06526 -0.05405 0.98120 D23 -0.29524 -0.00001 0.00000 0.03527 0.02863 -0.26661 D24 2.91688 0.00113 0.00000 0.02764 0.02157 2.93845 D25 -1.93398 0.00100 0.00000 -0.10345 -0.08405 -2.01803 D26 3.01872 -0.00085 0.00000 -0.00292 -0.00137 3.01735 D27 -0.05234 0.00029 0.00000 -0.01054 -0.00844 -0.06078 D28 -0.00012 0.00038 0.00000 -0.01597 -0.01336 -0.01348 D29 -3.13748 0.00030 0.00000 -0.01668 -0.01393 3.13177 D30 3.11478 -0.00026 0.00000 0.02476 0.02039 3.13517 D31 -0.02259 -0.00034 0.00000 0.02404 0.01982 -0.00276 D32 0.04190 -0.00061 0.00000 0.17680 0.14145 0.18335 D33 3.13484 -0.00094 0.00000 0.18341 0.14762 -3.00073 D34 -3.07408 -0.00001 0.00000 0.13761 0.10911 -2.96497 D35 0.01886 -0.00034 0.00000 0.14422 0.11528 0.13413 D36 2.25711 -0.00302 0.00000 -0.16088 -0.12570 2.13142 D37 -2.80059 0.00038 0.00000 -0.17842 -0.14362 -2.94421 D38 0.27404 -0.00075 0.00000 -0.17162 -0.13722 0.13681 D39 -0.90927 -0.00363 0.00000 -0.12311 -0.09435 -1.00362 D40 0.31621 -0.00023 0.00000 -0.14065 -0.11227 0.20393 D41 -2.89235 -0.00137 0.00000 -0.13384 -0.10587 -2.99823 D42 3.10602 -0.00016 0.00000 0.01301 0.01083 3.11686 D43 -0.01482 0.00005 0.00000 0.01844 0.01517 0.00036 D44 0.01557 0.00021 0.00000 0.00571 0.00415 0.01972 D45 -3.10527 0.00042 0.00000 0.01113 0.00849 -3.09678 D46 1.51245 -0.00036 0.00000 -0.02143 -0.02033 1.49212 D47 -0.38531 0.00059 0.00000 -0.05736 -0.04619 -0.43150 D48 3.05510 0.00026 0.00000 -0.05418 -0.04429 3.01081 D49 -1.67654 -0.00069 0.00000 -0.01477 -0.01417 -1.69070 D50 2.70889 0.00026 0.00000 -0.05071 -0.04003 2.66886 D51 -0.13389 -0.00008 0.00000 -0.04752 -0.03813 -0.17202 Item Value Threshold Converged? Maximum Force 0.003628 0.000450 NO RMS Force 0.000794 0.000300 NO Maximum Displacement 0.281988 0.001800 NO RMS Displacement 0.083802 0.001200 NO Predicted change in Energy=-1.613870D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.663096 0.386315 -0.385124 2 8 0 0.921305 -0.840245 -0.678781 3 8 0 2.538088 0.673432 -1.498034 4 6 0 -0.108692 -1.408347 1.535671 5 1 0 0.370713 -2.081993 2.243137 6 6 0 -0.983637 -1.986061 0.525128 7 1 0 -1.096707 -3.066800 0.501904 8 6 0 -1.485680 0.283293 -0.354114 9 6 0 -2.196106 1.026156 -1.217965 10 1 0 -2.230924 2.105492 -1.197064 11 1 0 -2.798251 0.601598 -2.008699 12 6 0 -0.648683 0.864863 0.724814 13 6 0 -0.680950 2.163055 1.067562 14 1 0 -0.090846 2.586084 1.865441 15 1 0 -1.317768 2.891788 0.588018 16 6 0 0.207802 -0.089787 1.462969 17 1 0 0.921185 0.338623 2.172468 18 6 0 -1.492868 -1.186083 -0.439222 19 1 0 -1.992441 -1.610485 -1.312304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.463194 0.000000 3 O 1.444512 2.361436 0.000000 4 C 3.170094 2.507475 4.532396 0.000000 5 H 3.830216 3.222219 5.127011 1.088181 0.000000 6 C 3.669049 2.528061 4.854754 1.456187 2.189754 7 H 4.508585 3.228613 5.585770 2.189821 2.480939 8 C 3.150613 2.676065 4.201365 2.886005 3.973221 9 C 3.999557 3.673203 4.755569 4.226891 5.313038 10 H 4.333382 4.345404 4.988472 4.931406 6.011533 11 H 4.752468 4.205079 5.361198 4.882229 5.943240 12 C 2.608696 2.709676 3.890143 2.473168 3.468204 13 C 3.280496 3.825801 4.377609 3.647124 4.528620 14 H 3.602824 4.386030 4.677873 4.008060 4.706021 15 H 4.013720 4.532803 4.913282 4.566297 5.507167 16 C 2.400000 2.378943 3.844512 1.357959 2.145714 17 H 2.663453 3.085345 4.024805 2.125573 2.483425 18 C 3.526395 2.450556 4.563714 2.421888 3.386833 19 H 4.267296 3.079697 5.077053 3.420574 4.295111 6 7 8 9 10 6 C 0.000000 7 H 1.086886 0.000000 8 C 2.484972 3.479540 0.000000 9 C 3.685364 4.573721 1.342680 0.000000 10 H 4.611125 5.561074 2.141579 1.080099 0.000000 11 H 4.050813 4.759782 2.135840 1.080782 1.800641 12 C 2.877471 3.963382 1.484208 2.488960 2.781413 13 C 4.195357 5.276761 2.490433 2.968480 2.744862 14 H 4.847477 5.901364 3.489246 4.046343 3.766941 15 H 4.889684 5.963309 2.778498 2.741101 2.153748 16 C 2.427947 3.389394 2.511744 3.769815 4.224027 17 H 3.427278 4.296462 3.489939 4.656741 4.940785 18 C 1.352498 2.140038 1.471856 2.448466 3.457385 19 H 2.129530 2.492899 2.182048 2.646178 3.725405 11 12 13 14 15 11 H 0.000000 12 C 3.487413 0.000000 13 C 4.047777 1.343063 0.000000 14 H 5.126129 2.138881 1.078790 0.000000 15 H 3.765599 2.138881 1.080070 1.797388 0.000000 16 C 4.644011 1.479796 2.453879 2.722400 3.461603 17 H 5.602278 2.199345 2.667621 2.483858 3.747271 18 C 2.713501 2.504797 3.761161 4.637497 4.208908 19 H 2.455118 3.476045 4.650094 5.596903 4.933241 16 17 18 19 16 C 0.000000 17 H 1.093545 0.000000 18 C 2.777133 3.869535 0.000000 19 H 3.854313 4.942861 1.091771 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 1.717836 0.049868 -0.002974 2 8 0 0.859716 -0.886159 -0.729901 3 8 0 2.842359 0.391641 -0.842769 4 6 0 -0.692352 -1.716202 1.056029 5 1 0 -0.491737 -2.622288 1.624271 6 6 0 -1.419714 -1.842009 -0.199199 7 1 0 -1.704557 -2.837617 -0.529274 8 6 0 -1.339133 0.622604 -0.506241 9 6 0 -1.717886 1.680285 -1.241528 10 1 0 -1.575251 2.706927 -0.937758 11 1 0 -2.202977 1.590175 -2.203118 12 6 0 -0.662036 0.744401 0.808893 13 6 0 -0.547890 1.903605 1.477499 14 1 0 -0.076153 1.993201 2.443535 15 1 0 -0.938769 2.843056 1.115286 16 6 0 -0.151629 -0.516537 1.391402 17 1 0 0.458314 -0.427904 2.294704 18 6 0 -1.574005 -0.750171 -0.982357 19 1 0 -1.942976 -0.843140 -2.005675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3413338 0.9612296 0.8361651 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 344.7411146717 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999652 -0.013163 0.003843 0.022525 Ang= -3.02 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) = 0.367758005578E-01 A.U. after 15 cycles NFock= 14 Conv=0.86D-08 -V/T= 1.0011 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 0.014659890 -0.029044024 -0.049140476 2 8 0.013479692 0.006916075 -0.003801820 3 8 0.005958705 0.019682141 0.012456555 4 6 0.000552177 0.000994548 0.000031475 5 1 0.000021851 0.000084870 -0.000380204 6 6 -0.000120061 0.001645160 -0.000718717 7 1 -0.000055384 0.000159289 0.000154525 8 6 0.000095741 0.000439953 -0.002482826 9 6 -0.000044569 0.000259761 0.000648528 10 1 0.000130366 -0.000121213 -0.000014104 11 1 0.000051413 -0.000060761 0.000034483 12 6 0.000070601 0.002568830 0.002768991 13 6 -0.000209845 0.000374456 -0.000251720 14 1 0.000029665 0.000036042 0.000047054 15 1 -0.000132706 -0.000095509 0.000054033 16 6 -0.020942495 0.002725472 0.037949009 17 1 -0.000440262 0.000410719 0.000088482 18 6 -0.012566979 -0.006787033 0.002256033 19 1 -0.000537802 -0.000188777 0.000300700 ------------------------------------------------------------------- Cartesian Forces: Max 0.049140476 RMS 0.010610735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037448709 RMS 0.004161812 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 --- -0.01460 0.00240 0.01068 0.01152 0.01699 Eigenvalues --- 0.01818 0.01917 0.02038 0.02107 0.02408 Eigenvalues --- 0.02636 0.03458 0.04030 0.04396 0.04570 Eigenvalues --- 0.04590 0.05847 0.07702 0.08328 0.08563 Eigenvalues --- 0.08628 0.10095 0.10408 0.10735 0.10818 Eigenvalues --- 0.10907 0.12087 0.12956 0.15819 0.16230 Eigenvalues --- 0.17894 0.26043 0.26249 0.26846 0.26898 Eigenvalues --- 0.26958 0.27750 0.27941 0.28037 0.36156 Eigenvalues --- 0.36478 0.38489 0.40828 0.46251 0.53131 Eigenvalues --- 0.60591 0.66326 0.75394 0.768051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D7 D8 D1 A3 1 0.41894 0.40197 0.39488 0.38760 -0.37002 D32 D33 D38 D36 D37 1 -0.15957 -0.15918 0.14834 0.13430 0.12530 RFO step: Lambda0=1.556573806D-04 Lambda=-1.74008330D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05416063 RMS(Int)= 0.03005463 Iteration 2 RMS(Cart)= 0.00382703 RMS(Int)= 0.00767070 Iteration 3 RMS(Cart)= 0.00015275 RMS(Int)= 0.00169729 Iteration 4 RMS(Cart)= 0.00003324 RMS(Int)= 0.00169713 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00169713 Iteration 1 RMS(Cart)= 0.00004180 RMS(Int)= 0.00001821 Iteration 2 RMS(Cart)= 0.00000936 RMS(Int)= 0.00001981 Iteration 3 RMS(Cart)= 0.00000235 RMS(Int)= 0.00002065 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00002089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76504 -0.00267 0.00000 -0.00666 -0.00616 2.75887 R2 2.72973 -0.00208 0.00000 -0.00513 -0.00513 2.72460 R3 4.53534 0.03745 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01579 0.00000 0.00000 0.00000 4.63088 R5 2.05636 -0.00029 0.00000 -0.00015 -0.00015 2.05621 R6 2.75179 0.00020 0.00000 0.00044 0.00240 2.75419 R7 2.56617 -0.00155 0.00000 -0.00519 -0.00478 2.56139 R8 2.05392 -0.00016 0.00000 -0.00002 -0.00002 2.05390 R9 2.55585 -0.00105 0.00000 -0.00164 -0.00013 2.55572 R10 2.53730 -0.00046 0.00000 -0.00130 -0.00130 2.53600 R11 2.80475 0.00297 0.00000 0.00658 0.00458 2.80933 R12 2.78140 0.00205 0.00000 0.00233 0.00082 2.78223 R13 2.04109 -0.00013 0.00000 -0.00082 -0.00082 2.04027 R14 2.04238 -0.00003 0.00000 -0.00005 -0.00005 2.04234 R15 2.53802 0.00027 0.00000 -0.00175 -0.00175 2.53627 R16 2.79641 0.00132 0.00000 0.00215 0.00199 2.79840 R17 2.03862 0.00007 0.00000 -0.00025 -0.00025 2.03837 R18 2.04104 -0.00001 0.00000 0.00015 0.00015 2.04119 R19 2.06650 -0.00007 0.00000 0.00095 0.00095 2.06745 R20 2.06315 0.00008 0.00000 -0.00015 -0.00015 2.06299 A1 1.89556 0.00310 0.00000 0.00507 0.01134 1.90689 A2 1.24595 -0.00308 0.00000 -0.00597 -0.01161 1.23434 A3 3.14075 0.00025 0.00000 -0.00982 -0.01242 3.12833 A4 2.21195 0.00437 0.00000 0.11729 0.11375 2.32570 A5 2.06040 -0.00038 0.00000 -0.00250 -0.00177 2.05864 A6 2.13320 -0.00009 0.00000 0.00011 0.00097 2.13417 A7 2.08071 0.00047 0.00000 0.00395 0.00217 2.08288 A8 2.06215 -0.00058 0.00000 -0.00296 -0.00288 2.05928 A9 2.07873 0.00132 0.00000 0.00598 0.00532 2.08405 A10 2.13381 -0.00065 0.00000 0.00001 0.00022 2.13402 A11 2.15231 -0.00057 0.00000 -0.00905 -0.00877 2.14353 A12 2.10895 0.00043 0.00000 0.00468 0.00499 2.11394 A13 2.02191 0.00015 0.00000 0.00433 0.00373 2.02564 A14 2.16215 -0.00004 0.00000 0.00027 0.00027 2.16242 A15 2.15097 -0.00006 0.00000 -0.00058 -0.00058 2.15038 A16 1.97007 0.00010 0.00000 0.00032 0.00032 1.97038 A17 2.15401 -0.00017 0.00000 -0.00116 -0.00098 2.15304 A18 2.02220 -0.00071 0.00000 -0.00499 -0.00536 2.01684 A19 2.10619 0.00087 0.00000 0.00663 0.00677 2.11295 A20 2.15872 0.00007 0.00000 -0.00041 -0.00042 2.15831 A21 2.15679 -0.00012 0.00000 -0.00155 -0.00156 2.15523 A22 1.96744 0.00005 0.00000 0.00186 0.00185 1.96929 A23 1.95538 -0.00272 0.00000 -0.01780 -0.02071 1.93467 A24 1.40896 0.00080 0.00000 0.04463 0.04406 1.45302 A25 1.59712 0.00145 0.00000 -0.02336 -0.02092 1.57619 A26 2.11556 0.00015 0.00000 0.00356 0.00403 2.11959 A27 2.09175 0.00012 0.00000 0.00220 0.00277 2.09452 A28 2.03586 -0.00011 0.00000 -0.00667 -0.00750 2.02836 A29 1.35129 0.00253 0.00000 0.02323 0.02084 1.37213 A30 1.43029 -0.00010 0.00000 -0.06865 -0.06933 1.36096 A31 2.01249 -0.00218 0.00000 0.04371 0.04595 2.05844 A32 2.15007 -0.00125 0.00000 0.00009 -0.00053 2.14954 A33 2.10895 0.00022 0.00000 0.00313 0.00375 2.11270 A34 2.02256 0.00097 0.00000 -0.00289 -0.00288 2.01968 D1 -2.30569 -0.00299 0.00000 -0.09683 -0.09911 -2.40480 D2 0.83501 -0.00272 0.00000 -0.10714 -0.11227 0.72274 D3 0.42140 0.00113 0.00000 0.14561 0.14163 0.56302 D4 -1.67343 0.00078 0.00000 0.12592 0.12228 -1.55116 D5 2.57188 0.00118 0.00000 0.13108 0.12906 2.70094 D6 1.89535 0.00011 0.00000 0.21440 0.21361 2.10896 D7 -0.19948 -0.00023 0.00000 0.19471 0.19426 -0.00522 D8 -2.23735 0.00017 0.00000 0.19988 0.20104 -2.03631 D9 -1.95350 0.00089 0.00000 0.13651 0.13900 -1.81450 D10 0.25832 -0.00129 0.00000 0.15499 0.15826 0.41658 D11 2.26346 -0.00040 0.00000 0.12328 0.12376 2.38722 D12 -0.03159 0.00084 0.00000 0.04244 0.04243 0.01084 D13 -3.03668 0.00018 0.00000 0.01828 0.01916 -3.01751 D14 2.97054 0.00081 0.00000 0.05461 0.05370 3.02424 D15 -0.03455 0.00015 0.00000 0.03045 0.03043 -0.00412 D16 1.77138 0.00041 0.00000 -0.07246 -0.07078 1.70061 D17 -2.89900 -0.00022 0.00000 -0.02642 -0.02720 -2.92620 D18 -0.06759 0.00038 0.00000 -0.03103 -0.03118 -0.09878 D19 -1.22468 0.00046 0.00000 -0.08496 -0.08233 -1.30701 D20 0.38812 -0.00017 0.00000 -0.03892 -0.03876 0.34936 D21 -3.06366 0.00044 0.00000 -0.04353 -0.04274 -3.10640 D22 0.98120 0.00229 0.00000 -0.03506 -0.03768 0.94353 D23 -0.26661 -0.00008 0.00000 0.03499 0.03493 -0.23168 D24 2.93845 0.00115 0.00000 0.02871 0.02778 2.96623 D25 -2.01803 0.00159 0.00000 -0.06004 -0.06175 -2.07978 D26 3.01735 -0.00078 0.00000 0.01000 0.01086 3.02820 D27 -0.06078 0.00045 0.00000 0.00372 0.00370 -0.05708 D28 -0.01348 0.00039 0.00000 0.00659 0.00603 -0.00745 D29 3.13177 0.00029 0.00000 -0.00149 -0.00205 3.12972 D30 3.13517 -0.00021 0.00000 0.01213 0.01269 -3.13532 D31 -0.00276 -0.00032 0.00000 0.00405 0.00461 0.00185 D32 0.18335 -0.00112 0.00000 0.06323 0.06338 0.24673 D33 -3.00073 -0.00131 0.00000 0.07649 0.07758 -2.92315 D34 -2.96497 -0.00054 0.00000 0.05794 0.05703 -2.90794 D35 0.13413 -0.00073 0.00000 0.07121 0.07123 0.20537 D36 2.13142 -0.00288 0.00000 -0.06910 -0.06572 2.06570 D37 -2.94421 0.00073 0.00000 -0.09160 -0.09249 -3.03670 D38 0.13681 -0.00046 0.00000 -0.08542 -0.08546 0.05135 D39 -1.00362 -0.00343 0.00000 -0.06390 -0.05944 -1.06306 D40 0.20393 0.00018 0.00000 -0.08640 -0.08620 0.11773 D41 -2.99823 -0.00102 0.00000 -0.08021 -0.07918 -3.07740 D42 3.11686 -0.00012 0.00000 0.01147 0.01201 3.12886 D43 0.00036 0.00001 0.00000 0.01740 0.01793 0.01829 D44 0.01972 0.00012 0.00000 -0.00212 -0.00266 0.01706 D45 -3.09678 0.00025 0.00000 0.00380 0.00327 -3.09351 D46 1.49212 -0.00198 0.00000 -0.00799 -0.01145 1.48068 D47 -0.43150 0.00072 0.00000 -0.01347 -0.01375 -0.44525 D48 3.01081 0.00010 0.00000 -0.01043 -0.01157 2.99924 D49 -1.69070 -0.00219 0.00000 0.00469 0.00221 -1.68850 D50 2.66886 0.00051 0.00000 -0.00079 -0.00010 2.66876 D51 -0.17202 -0.00011 0.00000 0.00224 0.00209 -0.16993 Item Value Threshold Converged? Maximum Force 0.003441 0.000450 NO RMS Force 0.000773 0.000300 NO Maximum Displacement 0.202575 0.001800 NO RMS Displacement 0.053267 0.001200 NO Predicted change in Energy=-1.108985D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.712685 0.371113 -0.371751 2 8 0 0.846863 -0.748411 -0.730114 3 8 0 2.597376 0.659542 -1.473070 4 6 0 -0.071300 -1.411892 1.512644 5 1 0 0.448636 -2.088810 2.187487 6 6 0 -0.989921 -1.989418 0.539620 7 1 0 -1.121013 -3.068358 0.539782 8 6 0 -1.493629 0.275244 -0.350624 9 6 0 -2.154791 1.024820 -1.246136 10 1 0 -2.146879 2.104445 -1.250635 11 1 0 -2.750519 0.605391 -2.044399 12 6 0 -0.664644 0.861413 0.735314 13 6 0 -0.718095 2.155254 1.088090 14 1 0 -0.127239 2.583246 1.882580 15 1 0 -1.378644 2.872758 0.623772 16 6 0 0.218375 -0.089311 1.448977 17 1 0 0.931780 0.349060 2.153123 18 6 0 -1.540765 -1.195237 -0.406377 19 1 0 -2.099639 -1.619952 -1.242477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.459933 0.000000 3 O 1.441795 2.366138 0.000000 4 C 3.148437 2.512607 4.508565 0.000000 5 H 3.768121 3.235375 5.056698 1.088101 0.000000 6 C 3.702267 2.554623 4.892506 1.457455 2.189701 7 H 4.548703 3.296563 5.636953 2.189118 2.477548 8 C 3.207817 2.582592 4.259565 2.888116 3.975317 9 C 4.018613 3.524280 4.771584 4.229582 5.316228 10 H 4.321240 4.167999 4.964391 4.930351 6.011719 11 H 4.772089 4.062177 5.378600 4.888783 5.949972 12 C 2.667898 2.650220 3.944424 2.474715 3.471601 13 C 3.350073 3.766461 4.448488 3.650085 4.536740 14 H 3.655251 4.344535 4.731231 4.012619 4.717277 15 H 4.099465 4.460802 5.010370 4.566998 5.513738 16 C 2.400000 2.361747 3.841716 1.355429 2.143925 17 H 2.642969 3.086213 4.002485 2.125402 2.485522 18 C 3.611036 2.450556 4.658567 2.426707 3.388852 19 H 4.388202 3.115120 5.226013 3.427555 4.298626 6 7 8 9 10 6 C 0.000000 7 H 1.086875 0.000000 8 C 2.484944 3.480135 0.000000 9 C 3.692083 4.583918 1.341991 0.000000 10 H 4.615547 5.569191 2.140732 1.079664 0.000000 11 H 4.063237 4.778045 2.134864 1.080757 1.800446 12 C 2.875994 3.961011 1.486632 2.484630 2.772389 13 C 4.189631 5.267742 2.491142 2.964892 2.741101 14 H 4.843245 5.893329 3.490143 4.040857 3.758355 15 H 4.878416 5.947293 2.776644 2.741138 2.166539 16 C 2.428439 3.390475 2.510463 3.759898 4.206530 17 H 3.429986 4.300648 3.486661 4.640962 4.913765 18 C 1.352428 2.140092 1.472292 2.451708 3.459486 19 H 2.131630 2.496405 2.180462 2.645349 3.724705 11 12 13 14 15 11 H 0.000000 12 C 3.484714 0.000000 13 C 4.042933 1.342137 0.000000 14 H 5.120027 2.137693 1.078658 0.000000 15 H 3.760603 2.137228 1.080152 1.798452 0.000000 16 C 4.636876 1.480849 2.458716 2.729473 3.464864 17 H 5.589653 2.195736 2.668093 2.487228 3.747802 18 C 2.718250 2.510151 3.759788 4.638352 4.199532 19 H 2.453339 3.482534 4.646760 5.596714 4.918044 16 17 18 19 16 C 0.000000 17 H 1.094046 0.000000 18 C 2.785675 3.879352 0.000000 19 H 3.867812 4.959496 1.091689 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 1.754638 0.026745 0.000720 2 8 0 0.806100 -0.764095 -0.777904 3 8 0 2.880282 0.373257 -0.830921 4 6 0 -0.646430 -1.730371 1.030316 5 1 0 -0.394572 -2.643264 1.566186 6 6 0 -1.430767 -1.850153 -0.192241 7 1 0 -1.736593 -2.844592 -0.506660 8 6 0 -1.359275 0.615014 -0.496850 9 6 0 -1.690421 1.679381 -1.244115 10 1 0 -1.502452 2.701784 -0.952509 11 1 0 -2.172495 1.598940 -2.208050 12 6 0 -0.682964 0.735253 0.821566 13 6 0 -0.591303 1.888747 1.501552 14 1 0 -0.111739 1.979240 2.463494 15 1 0 -1.014927 2.820024 1.155151 16 6 0 -0.134180 -0.523797 1.375228 17 1 0 0.483735 -0.428127 2.272984 18 6 0 -1.637785 -0.755050 -0.958370 19 1 0 -2.077478 -0.839363 -1.954034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3540141 0.9452761 0.8284982 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 344.6143659618 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004499 -0.001532 -0.000347 Ang= -0.55 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) = 0.356019837992E-01 A.U. after 15 cycles NFock= 14 Conv=0.94D-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 0.010047705 -0.024341126 -0.048530597 2 8 0.013851893 0.004638373 -0.005846709 3 8 0.008890417 0.017702897 0.012449624 4 6 -0.001012049 -0.001411921 -0.000726780 5 1 -0.000379396 0.000093495 -0.000035388 6 6 -0.000013864 0.001256430 -0.000156205 7 1 0.000097481 0.000180382 -0.000162271 8 6 0.000011095 0.001113296 -0.000514056 9 6 -0.000694184 0.000037355 -0.000390429 10 1 -0.000017883 -0.000022038 0.000013780 11 1 0.000044371 0.000031780 0.000028826 12 6 0.000179198 0.000629024 0.001279577 13 6 -0.000196760 0.000035645 0.000458678 14 1 -0.000044064 0.000130515 0.000006478 15 1 0.000107706 0.000001247 0.000009411 16 6 -0.019452436 0.005881705 0.038327899 17 1 -0.000127149 0.000095543 0.000138085 18 6 -0.011178175 -0.005606255 0.003358900 19 1 -0.000113905 -0.000446347 0.000291176 ------------------------------------------------------------------- Cartesian Forces: Max 0.048530597 RMS 0.010176987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037028071 RMS 0.004098054 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 --- -0.01464 0.00207 0.01069 0.01144 0.01696 Eigenvalues --- 0.01817 0.01918 0.02038 0.02106 0.02407 Eigenvalues --- 0.02632 0.03375 0.03972 0.04368 0.04531 Eigenvalues --- 0.04573 0.05846 0.07680 0.08299 0.08563 Eigenvalues --- 0.08627 0.10108 0.10414 0.10735 0.10822 Eigenvalues --- 0.10914 0.12016 0.12969 0.15806 0.16208 Eigenvalues --- 0.17901 0.26037 0.26246 0.26846 0.26898 Eigenvalues --- 0.26957 0.27753 0.27941 0.28037 0.36087 Eigenvalues --- 0.36474 0.38468 0.40832 0.46291 0.53104 Eigenvalues --- 0.60625 0.66372 0.75390 0.768161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D7 D8 D1 A3 1 0.42162 0.40371 0.39741 0.38117 -0.37141 D32 D33 D38 D36 D37 1 -0.16088 -0.16073 0.14861 0.13379 0.12707 RFO step: Lambda0=6.969252202D-06 Lambda=-9.11577794D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00652783 RMS(Int)= 0.04032516 Iteration 2 RMS(Cart)= 0.00743096 RMS(Int)= 0.03290723 Iteration 3 RMS(Cart)= 0.00929636 RMS(Int)= 0.02356274 Iteration 4 RMS(Cart)= 0.01191489 RMS(Int)= 0.01164538 Iteration 5 RMS(Cart)= 0.01182709 RMS(Int)= 0.00219812 Iteration 6 RMS(Cart)= 0.00103802 RMS(Int)= 0.00096368 Iteration 7 RMS(Cart)= 0.00005795 RMS(Int)= 0.00096242 Iteration 8 RMS(Cart)= 0.00000009 RMS(Int)= 0.00096242 Iteration 1 RMS(Cart)= 0.00004892 RMS(Int)= 0.00002260 Iteration 2 RMS(Cart)= 0.00001185 RMS(Int)= 0.00002462 Iteration 3 RMS(Cart)= 0.00000297 RMS(Int)= 0.00002569 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00002598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75887 -0.00072 0.00000 -0.00195 -0.00191 2.75696 R2 2.72460 -0.00051 0.00000 0.00027 0.00027 2.72487 R3 4.53534 0.03703 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01604 0.00000 0.00000 0.00000 4.63088 R5 2.05621 -0.00026 0.00000 0.00001 0.00001 2.05622 R6 2.75419 -0.00081 0.00000 -0.00276 -0.00170 2.75249 R7 2.56139 0.00092 0.00000 0.00252 0.00271 2.56410 R8 2.05390 -0.00019 0.00000 -0.00054 -0.00054 2.05336 R9 2.55572 -0.00121 0.00000 -0.00020 0.00066 2.55638 R10 2.53600 0.00059 0.00000 0.00054 0.00054 2.53654 R11 2.80933 0.00188 0.00000 0.00347 0.00255 2.81187 R12 2.78223 0.00173 0.00000 0.00231 0.00154 2.78377 R13 2.04027 -0.00002 0.00000 -0.00045 -0.00045 2.03982 R14 2.04234 -0.00006 0.00000 -0.00053 -0.00053 2.04180 R15 2.53627 0.00029 0.00000 -0.00150 -0.00150 2.53477 R16 2.79840 0.00023 0.00000 -0.00092 -0.00089 2.79751 R17 2.03837 0.00003 0.00000 -0.00047 -0.00047 2.03790 R18 2.04119 -0.00007 0.00000 -0.00049 -0.00049 2.04070 R19 2.06745 0.00004 0.00000 0.00003 0.00003 2.06748 R20 2.06299 0.00001 0.00000 0.00102 0.00102 2.06401 A1 1.90689 0.00233 0.00000 -0.01441 -0.01135 1.89554 A2 1.23434 -0.00238 0.00000 0.01505 0.01171 1.24605 A3 3.12833 -0.00155 0.00000 0.01268 0.01112 3.13945 A4 2.32570 0.00226 0.00000 0.05746 0.05381 2.37951 A5 2.05864 -0.00030 0.00000 -0.00119 -0.00080 2.05784 A6 2.13417 0.00014 0.00000 -0.00222 -0.00178 2.13239 A7 2.08288 0.00016 0.00000 0.00462 0.00369 2.08657 A8 2.05928 -0.00018 0.00000 0.00250 0.00242 2.06170 A9 2.08405 0.00084 0.00000 0.00059 0.00019 2.08423 A10 2.13402 -0.00058 0.00000 0.00026 0.00023 2.13425 A11 2.14353 0.00060 0.00000 0.00067 0.00094 2.14448 A12 2.11394 -0.00028 0.00000 -0.00093 -0.00065 2.11329 A13 2.02564 -0.00032 0.00000 0.00031 -0.00026 2.02538 A14 2.16242 -0.00001 0.00000 -0.00045 -0.00046 2.16196 A15 2.15038 0.00001 0.00000 0.00030 0.00029 2.15067 A16 1.97038 -0.00001 0.00000 0.00013 0.00013 1.97051 A17 2.15304 0.00031 0.00000 0.00342 0.00370 2.15674 A18 2.01684 -0.00018 0.00000 -0.00482 -0.00535 2.01149 A19 2.11295 -0.00013 0.00000 0.00151 0.00177 2.11472 A20 2.15831 0.00015 0.00000 0.00063 0.00063 2.15893 A21 2.15523 -0.00003 0.00000 -0.00023 -0.00023 2.15500 A22 1.96929 -0.00012 0.00000 -0.00038 -0.00038 1.96891 A23 1.93467 -0.00279 0.00000 -0.02579 -0.02701 1.90765 A24 1.45302 0.00069 0.00000 0.03663 0.03630 1.48932 A25 1.57619 0.00168 0.00000 -0.00814 -0.00714 1.56905 A26 2.11959 -0.00009 0.00000 -0.00156 -0.00137 2.11821 A27 2.09452 0.00014 0.00000 -0.00291 -0.00259 2.09192 A28 2.02836 0.00012 0.00000 0.00452 0.00410 2.03245 A29 1.37213 0.00258 0.00000 0.02464 0.02321 1.39535 A30 1.36096 0.00103 0.00000 -0.04735 -0.04791 1.31305 A31 2.05844 -0.00286 0.00000 0.03086 0.03226 2.09071 A32 2.14954 -0.00029 0.00000 0.00109 0.00061 2.15015 A33 2.11270 -0.00030 0.00000 -0.00232 -0.00214 2.11057 A34 2.01968 0.00051 0.00000 0.00087 0.00118 2.02086 D1 -2.40480 -0.00137 0.00000 -0.12808 -0.12955 -2.53435 D2 0.72274 -0.00302 0.00000 -0.11459 -0.11777 0.60498 D3 0.56302 0.00019 0.00000 0.09966 0.09741 0.66044 D4 -1.55116 0.00029 0.00000 0.09003 0.08842 -1.46274 D5 2.70094 0.00042 0.00000 0.08635 0.08524 2.78618 D6 2.10896 0.00016 0.00000 0.12005 0.11946 2.22841 D7 -0.00522 0.00026 0.00000 0.11042 0.11046 0.10524 D8 -2.03631 0.00039 0.00000 0.10674 0.10728 -1.92903 D9 -1.81450 0.00103 0.00000 0.13844 0.13948 -1.67502 D10 0.41658 -0.00082 0.00000 0.14906 0.15017 0.56674 D11 2.38722 0.00028 0.00000 0.12683 0.12662 2.51384 D12 0.01084 0.00078 0.00000 0.04933 0.04930 0.06014 D13 -3.01751 0.00005 0.00000 0.01689 0.01735 -3.00016 D14 3.02424 0.00077 0.00000 0.05942 0.05894 3.08318 D15 -0.00412 0.00005 0.00000 0.02697 0.02699 0.02287 D16 1.70061 0.00085 0.00000 -0.04307 -0.04215 1.65845 D17 -2.92620 -0.00013 0.00000 -0.01463 -0.01502 -2.94122 D18 -0.09878 0.00054 0.00000 -0.01365 -0.01381 -0.11259 D19 -1.30701 0.00089 0.00000 -0.05373 -0.05232 -1.35933 D20 0.34936 -0.00009 0.00000 -0.02528 -0.02518 0.32418 D21 -3.10640 0.00058 0.00000 -0.02430 -0.02398 -3.13037 D22 0.94353 0.00317 0.00000 -0.01787 -0.01945 0.92408 D23 -0.23168 -0.00035 0.00000 0.02430 0.02429 -0.20738 D24 2.96623 0.00128 0.00000 0.03214 0.03154 2.99776 D25 -2.07978 0.00238 0.00000 -0.05192 -0.05293 -2.13271 D26 3.02820 -0.00114 0.00000 -0.00975 -0.00919 3.01901 D27 -0.05708 0.00049 0.00000 -0.00191 -0.00194 -0.05902 D28 -0.00745 0.00022 0.00000 0.00762 0.00731 -0.00014 D29 3.12972 0.00022 0.00000 0.00131 0.00100 3.13073 D30 -3.13532 -0.00025 0.00000 0.00308 0.00339 -3.13193 D31 0.00185 -0.00025 0.00000 -0.00322 -0.00292 -0.00107 D32 0.24673 -0.00107 0.00000 0.06088 0.06098 0.30771 D33 -2.92315 -0.00136 0.00000 0.06561 0.06621 -2.85694 D34 -2.90794 -0.00062 0.00000 0.06519 0.06471 -2.84323 D35 0.20537 -0.00091 0.00000 0.06992 0.06994 0.27531 D36 2.06570 -0.00309 0.00000 -0.06250 -0.06062 2.00507 D37 -3.03670 0.00120 0.00000 -0.06874 -0.06928 -3.10597 D38 0.05135 -0.00037 0.00000 -0.07629 -0.07628 -0.02493 D39 -1.06306 -0.00354 0.00000 -0.06674 -0.06430 -1.12736 D40 0.11773 0.00076 0.00000 -0.07299 -0.07295 0.04478 D41 -3.07740 -0.00081 0.00000 -0.08054 -0.07995 3.12583 D42 3.12886 -0.00016 0.00000 0.00147 0.00174 3.13060 D43 0.01829 -0.00022 0.00000 0.00091 0.00117 0.01946 D44 0.01706 0.00015 0.00000 -0.00341 -0.00368 0.01338 D45 -3.09351 0.00009 0.00000 -0.00398 -0.00425 -3.09776 D46 1.48068 -0.00213 0.00000 -0.03218 -0.03387 1.44681 D47 -0.44525 0.00074 0.00000 -0.02397 -0.02416 -0.46941 D48 2.99924 0.00009 0.00000 -0.02369 -0.02423 2.97501 D49 -1.68850 -0.00241 0.00000 -0.02753 -0.02874 -1.71723 D50 2.66876 0.00046 0.00000 -0.01932 -0.01904 2.64973 D51 -0.16993 -0.00019 0.00000 -0.01904 -0.01910 -0.18903 Item Value Threshold Converged? Maximum Force 0.001881 0.000450 NO RMS Force 0.000597 0.000300 NO Maximum Displacement 0.145315 0.001800 NO RMS Displacement 0.048045 0.001200 NO Predicted change in Energy=-5.578190D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.737514 0.349891 -0.380004 2 8 0 0.794487 -0.684528 -0.791260 3 8 0 2.641254 0.609495 -1.473186 4 6 0 -0.040625 -1.407049 1.492195 5 1 0 0.509594 -2.084370 2.142173 6 6 0 -0.989497 -1.986019 0.550923 7 1 0 -1.147565 -3.060694 0.578629 8 6 0 -1.489880 0.276209 -0.351314 9 6 0 -2.113465 1.022215 -1.276691 10 1 0 -2.079987 2.100818 -1.302341 11 1 0 -2.696206 0.600339 -2.082829 12 6 0 -0.678158 0.865202 0.747903 13 6 0 -0.762645 2.149281 1.126324 14 1 0 -0.182472 2.575882 1.929054 15 1 0 -1.440009 2.859586 0.675981 16 6 0 0.230100 -0.078586 1.437718 17 1 0 0.949897 0.359669 2.135427 18 6 0 -1.567165 -1.194556 -0.381757 19 1 0 -2.176536 -1.621890 -1.181143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.458922 0.000000 3 O 1.441939 2.355858 0.000000 4 C 3.123098 2.536457 4.477991 0.000000 5 H 3.714133 3.262782 4.987153 1.088106 0.000000 6 C 3.709405 2.584170 4.900619 1.456557 2.188384 7 H 4.568889 3.360704 5.659981 2.189626 2.478720 8 C 3.228362 2.516923 4.293710 2.886559 3.973374 9 C 4.010748 3.406582 4.776641 4.226668 5.312244 10 H 4.299973 4.035091 4.954125 4.926821 6.007196 11 H 4.756071 3.937509 5.372172 4.884928 5.944363 12 C 2.715362 2.634269 4.002140 2.474580 3.471990 13 C 3.428939 3.759291 4.551365 3.647282 4.535895 14 H 3.738065 4.357159 4.838941 4.009328 4.716177 15 H 4.184534 4.439202 5.132108 4.563843 5.513018 16 C 2.400000 2.377823 3.841937 1.356863 2.144188 17 H 2.635873 3.111269 3.993142 2.125129 2.483392 18 C 3.647769 2.450556 4.707080 2.426350 3.387465 19 H 4.455281 3.139687 5.317468 3.428558 4.298094 6 7 8 9 10 6 C 0.000000 7 H 1.086591 0.000000 8 C 2.486381 3.480934 0.000000 9 C 3.694990 4.587519 1.342277 0.000000 10 H 4.618007 5.572133 2.140532 1.079427 0.000000 11 H 4.066786 4.783808 2.135048 1.080475 1.800090 12 C 2.874925 3.957482 1.487980 2.486713 2.774053 13 C 4.181298 5.252807 2.494130 2.978166 2.763359 14 H 4.833371 5.875887 3.492548 4.052088 3.777322 15 H 4.868109 5.928298 2.780586 2.764490 2.213382 16 C 2.431486 3.395433 2.506960 3.751277 4.194547 17 H 3.431349 4.303702 3.484732 4.633109 4.902045 18 C 1.352777 2.140299 1.473108 2.452228 3.459761 19 H 2.131127 2.495143 2.182405 2.646582 3.725931 11 12 13 14 15 11 H 0.000000 12 C 3.486505 0.000000 13 C 4.054201 1.341343 0.000000 14 H 5.129994 2.137112 1.078408 0.000000 15 H 3.780643 2.136154 1.079890 1.797798 0.000000 16 C 4.628008 1.480376 2.458841 2.730902 3.464442 17 H 5.580831 2.198033 2.674659 2.497288 3.753827 18 C 2.718460 2.511786 3.755371 4.633943 4.191783 19 H 2.453853 3.485969 4.641683 5.592040 4.906629 16 17 18 19 16 C 0.000000 17 H 1.094062 0.000000 18 C 2.790348 3.884254 0.000000 19 H 3.877128 4.969989 1.092229 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 1.771779 0.043205 0.018760 2 8 0 0.799690 -0.663673 -0.808174 3 8 0 2.913166 0.377074 -0.796688 4 6 0 -0.591944 -1.734254 1.022351 5 1 0 -0.292906 -2.639013 1.547673 6 6 0 -1.393334 -1.880381 -0.185117 7 1 0 -1.704494 -2.880143 -0.475525 8 6 0 -1.366172 0.584105 -0.513228 9 6 0 -1.668360 1.633737 -1.293396 10 1 0 -1.477578 2.660603 -1.020795 11 1 0 -2.121846 1.535020 -2.269117 12 6 0 -0.729311 0.728519 0.823797 13 6 0 -0.708669 1.877671 1.515334 14 1 0 -0.256278 1.982189 2.488670 15 1 0 -1.168092 2.790765 1.166974 16 6 0 -0.130182 -0.508013 1.374748 17 1 0 0.481045 -0.394182 2.274979 18 6 0 -1.643125 -0.794516 -0.952259 19 1 0 -2.124564 -0.894936 -1.927501 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3584296 0.9328384 0.8263374 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 344.4018015470 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.001751 0.005864 -0.009196 Ang= 1.27 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) = 0.350040964969E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-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 0.007555710 -0.022195917 -0.049425043 2 8 0.011484196 0.003193690 -0.004644031 3 8 0.011465860 0.017304283 0.013212195 4 6 -0.000295765 -0.000013656 -0.001077002 5 1 -0.000522649 0.000078607 0.000190437 6 6 -0.001106488 0.001856197 0.000338288 7 1 0.000743599 0.000035178 -0.000633196 8 6 -0.001155189 0.001412152 -0.000030557 9 6 -0.000197929 0.000092270 0.000150966 10 1 -0.000026554 -0.000008474 0.000060709 11 1 0.000035501 -0.000018428 -0.000008774 12 6 0.000704196 -0.000169143 0.000205336 13 6 -0.000386645 0.000095263 0.000157473 14 1 0.000075913 0.000106528 0.000047886 15 1 -0.000056860 0.000015226 -0.000026099 16 6 -0.017725192 0.003376378 0.037319717 17 1 -0.000363694 0.000441628 0.000031354 18 6 -0.010812564 -0.005439343 0.004138210 19 1 0.000584553 -0.000162438 -0.000007869 ------------------------------------------------------------------- Cartesian Forces: Max 0.049425043 RMS 0.009961194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035820643 RMS 0.003940845 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 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 --- -0.01470 0.00173 0.01071 0.01141 0.01695 Eigenvalues --- 0.01817 0.01918 0.02048 0.02106 0.02416 Eigenvalues --- 0.02634 0.03287 0.03928 0.04334 0.04502 Eigenvalues --- 0.04572 0.05830 0.07640 0.08260 0.08563 Eigenvalues --- 0.08624 0.10123 0.10413 0.10734 0.10824 Eigenvalues --- 0.10919 0.11926 0.12968 0.15757 0.16176 Eigenvalues --- 0.17904 0.26027 0.26242 0.26846 0.26897 Eigenvalues --- 0.26956 0.27753 0.27940 0.28037 0.36006 Eigenvalues --- 0.36472 0.38480 0.40855 0.46364 0.53094 Eigenvalues --- 0.60607 0.66415 0.75382 0.768221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D7 D8 A3 D1 1 0.44488 0.42424 0.41931 -0.37223 0.35236 D32 D33 D38 D36 D37 1 -0.14635 -0.14515 0.13354 0.12276 0.11110 RFO step: Lambda0=5.622116709D-05 Lambda=-4.26422524D-04. Linear search not attempted -- option 19 set. New curvilinear step failed, DQL= 5.44D+00 SP=-5.95D-02. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.44D+00 SP=-6.63D-02. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.44D+00 SP=-7.30D-02. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.44D+00 SP=-9.07D-03. ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.44D+00 SP=-1.58D-02. ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.44D+00 SP=-2.25D-02. ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.44D+00 SP=-2.91D-02. ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00124384 RMS(Int)= 0.00943741 Iteration 2 RMS(Cart)= 0.00000883 RMS(Int)= 0.00942996 Iteration 3 RMS(Cart)= 0.00000881 RMS(Int)= 0.00942253 Iteration 4 RMS(Cart)= 0.00000880 RMS(Int)= 0.00941511 Iteration 5 RMS(Cart)= 0.00000878 RMS(Int)= 0.00940770 Iteration 6 RMS(Cart)= 0.00000876 RMS(Int)= 0.00940031 Iteration 7 RMS(Cart)= 0.00000875 RMS(Int)= 0.00939293 Iteration 8 RMS(Cart)= 0.00000873 RMS(Int)= 0.00938557 Iteration 9 RMS(Cart)= 0.00000872 RMS(Int)= 0.00937822 Iteration 10 RMS(Cart)= 0.00000870 RMS(Int)= 0.00937088 Iteration 11 RMS(Cart)= 0.00000868 RMS(Int)= 0.00936356 Iteration 12 RMS(Cart)= 0.00000867 RMS(Int)= 0.00935625 Iteration 13 RMS(Cart)= 0.00000865 RMS(Int)= 0.00934895 Iteration 14 RMS(Cart)= 0.00000863 RMS(Int)= 0.00934167 Iteration 15 RMS(Cart)= 0.00000862 RMS(Int)= 0.00933440 New curvilinear step failed, DQL= 5.44D+00 SP=-3.67D-02. ITry= 8 IFail=1 DXMaxC= 4.59D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00082923 RMS(Int)= 0.00629299 Iteration 2 RMS(Cart)= 0.00001198 RMS(Int)= 0.00628288 Iteration 3 RMS(Cart)= 0.00001194 RMS(Int)= 0.00627281 Iteration 4 RMS(Cart)= 0.00001190 RMS(Int)= 0.00626277 Iteration 5 RMS(Cart)= 0.00001186 RMS(Int)= 0.00625276 Iteration 6 RMS(Cart)= 0.00001182 RMS(Int)= 0.00624278 Iteration 7 RMS(Cart)= 0.00001178 RMS(Int)= 0.00623284 Iteration 8 RMS(Cart)= 0.00001175 RMS(Int)= 0.00622294 Iteration 9 RMS(Cart)= 0.00001171 RMS(Int)= 0.00621306 Iteration 10 RMS(Cart)= 0.00001167 RMS(Int)= 0.00620322 Iteration 11 RMS(Cart)= 0.00001163 RMS(Int)= 0.00619341 Iteration 12 RMS(Cart)= 0.00001159 RMS(Int)= 0.00618363 Iteration 13 RMS(Cart)= 0.00001155 RMS(Int)= 0.00617389 Iteration 14 RMS(Cart)= 0.00001151 RMS(Int)= 0.00616417 Iteration 15 RMS(Cart)= 0.00001148 RMS(Int)= 0.00615449 Iteration 16 RMS(Cart)= 0.00001144 RMS(Int)= 0.00614484 Iteration 17 RMS(Cart)= 0.00001140 RMS(Int)= 0.00613523 Iteration 18 RMS(Cart)= 0.00001136 RMS(Int)= 0.00612564 Iteration 19 RMS(Cart)= 0.00001133 RMS(Int)= 0.00611609 Iteration 20 RMS(Cart)= 0.00001129 RMS(Int)= 0.00610656 Iteration 21 RMS(Cart)= 0.00001125 RMS(Int)= 0.00609707 Iteration 22 RMS(Cart)= 0.00001122 RMS(Int)= 0.00608761 Iteration 23 RMS(Cart)= 0.00001118 RMS(Int)= 0.00607818 Iteration 24 RMS(Cart)= 0.00001114 RMS(Int)= 0.00606878 Iteration 25 RMS(Cart)= 0.00001111 RMS(Int)= 0.00605941 Iteration 26 RMS(Cart)= 0.00001107 RMS(Int)= 0.00605006 Iteration 27 RMS(Cart)= 0.00001104 RMS(Int)= 0.00604075 Iteration 28 RMS(Cart)= 0.00001100 RMS(Int)= 0.00603147 Iteration 29 RMS(Cart)= 0.00001097 RMS(Int)= 0.00602222 Iteration 30 RMS(Cart)= 0.00001093 RMS(Int)= 0.00601300 Iteration 31 RMS(Cart)= 0.00001090 RMS(Int)= 0.00600381 Iteration 32 RMS(Cart)= 0.00001086 RMS(Int)= 0.00599465 Iteration 33 RMS(Cart)= 0.00001083 RMS(Int)= 0.00598552 Iteration 34 RMS(Cart)= 0.00001079 RMS(Int)= 0.00597641 Iteration 35 RMS(Cart)= 0.00001076 RMS(Int)= 0.00596734 Iteration 36 RMS(Cart)= 0.00001072 RMS(Int)= 0.00595829 Iteration 37 RMS(Cart)= 0.00001069 RMS(Int)= 0.00594927 Iteration 38 RMS(Cart)= 0.00001066 RMS(Int)= 0.00594028 Iteration 39 RMS(Cart)= 0.00001062 RMS(Int)= 0.00593132 Iteration 40 RMS(Cart)= 0.00001059 RMS(Int)= 0.00592239 Iteration 41 RMS(Cart)= 0.00001056 RMS(Int)= 0.00591348 Iteration 42 RMS(Cart)= 0.00001052 RMS(Int)= 0.00590461 Iteration 43 RMS(Cart)= 0.00001049 RMS(Int)= 0.00589576 Iteration 44 RMS(Cart)= 0.00001046 RMS(Int)= 0.00588694 Iteration 45 RMS(Cart)= 0.00001042 RMS(Int)= 0.00587814 Iteration 46 RMS(Cart)= 0.00001039 RMS(Int)= 0.00586938 Iteration 47 RMS(Cart)= 0.00001036 RMS(Int)= 0.00586064 Iteration 48 RMS(Cart)= 0.00001033 RMS(Int)= 0.00585193 Iteration 49 RMS(Cart)= 0.00001029 RMS(Int)= 0.00584324 Iteration 50 RMS(Cart)= 0.00001026 RMS(Int)= 0.00583458 Iteration 51 RMS(Cart)= 0.00001023 RMS(Int)= 0.00582595 Iteration 52 RMS(Cart)= 0.00001020 RMS(Int)= 0.00581735 Iteration 53 RMS(Cart)= 0.00001017 RMS(Int)= 0.00580877 Iteration 54 RMS(Cart)= 0.00001014 RMS(Int)= 0.00580021 Iteration 55 RMS(Cart)= 0.00001011 RMS(Int)= 0.00579169 Iteration 56 RMS(Cart)= 0.00001007 RMS(Int)= 0.00578319 Iteration 57 RMS(Cart)= 0.00001004 RMS(Int)= 0.00577472 Iteration 58 RMS(Cart)= 0.00001001 RMS(Int)= 0.00576627 Iteration 59 RMS(Cart)= 0.00000998 RMS(Int)= 0.00575785 Iteration 60 RMS(Cart)= 0.00000995 RMS(Int)= 0.00574945 Iteration 61 RMS(Cart)= 0.00000992 RMS(Int)= 0.00574108 Iteration 62 RMS(Cart)= 0.00000989 RMS(Int)= 0.00573273 Iteration 63 RMS(Cart)= 0.00000986 RMS(Int)= 0.00572441 Iteration 64 RMS(Cart)= 0.00000983 RMS(Int)= 0.00571612 Iteration 65 RMS(Cart)= 0.00000980 RMS(Int)= 0.00570785 Iteration 66 RMS(Cart)= 0.00000977 RMS(Int)= 0.00569960 Iteration 67 RMS(Cart)= 0.00000974 RMS(Int)= 0.00569138 Iteration 68 RMS(Cart)= 0.00000971 RMS(Int)= 0.00568318 Iteration 69 RMS(Cart)= 0.00000969 RMS(Int)= 0.00567501 Iteration 70 RMS(Cart)= 0.00000966 RMS(Int)= 0.00566687 Iteration 71 RMS(Cart)= 0.00000963 RMS(Int)= 0.00565874 Iteration 72 RMS(Cart)= 0.00000960 RMS(Int)= 0.00565065 Iteration 73 RMS(Cart)= 0.00000957 RMS(Int)= 0.00564257 Iteration 74 RMS(Cart)= 0.00000954 RMS(Int)= 0.00563452 Iteration 75 RMS(Cart)= 0.00000951 RMS(Int)= 0.00562649 Iteration 76 RMS(Cart)= 0.00000948 RMS(Int)= 0.00561849 Iteration 77 RMS(Cart)= 0.00000946 RMS(Int)= 0.00561051 Iteration 78 RMS(Cart)= 0.00000943 RMS(Int)= 0.00560256 Iteration 79 RMS(Cart)= 0.00000940 RMS(Int)= 0.00559463 Iteration 80 RMS(Cart)= 0.00000937 RMS(Int)= 0.00558672 Iteration 81 RMS(Cart)= 0.00000935 RMS(Int)= 0.00557883 Iteration 82 RMS(Cart)= 0.00000932 RMS(Int)= 0.00557097 Iteration 83 RMS(Cart)= 0.00000929 RMS(Int)= 0.00556313 Iteration 84 RMS(Cart)= 0.00000926 RMS(Int)= 0.00555532 Iteration 85 RMS(Cart)= 0.00000924 RMS(Int)= 0.00554752 Iteration 86 RMS(Cart)= 0.00000921 RMS(Int)= 0.00553975 Iteration 87 RMS(Cart)= 0.00000918 RMS(Int)= 0.00553201 Iteration 88 RMS(Cart)= 0.00000916 RMS(Int)= 0.00552428 Iteration 89 RMS(Cart)= 0.00000913 RMS(Int)= 0.00551658 Iteration 90 RMS(Cart)= 0.00000910 RMS(Int)= 0.00550890 Iteration 91 RMS(Cart)= 0.00000908 RMS(Int)= 0.00550124 Iteration 92 RMS(Cart)= 0.00000905 RMS(Int)= 0.00549360 Iteration 93 RMS(Cart)= 0.00000902 RMS(Int)= 0.00548599 Iteration 94 RMS(Cart)= 0.00000900 RMS(Int)= 0.00547840 Iteration 95 RMS(Cart)= 0.00000897 RMS(Int)= 0.00547083 Iteration 96 RMS(Cart)= 0.00000895 RMS(Int)= 0.00546328 Iteration 97 RMS(Cart)= 0.00000892 RMS(Int)= 0.00545575 Iteration 98 RMS(Cart)= 0.00000889 RMS(Int)= 0.00544825 Iteration 99 RMS(Cart)= 0.00000887 RMS(Int)= 0.00544076 Iteration100 RMS(Cart)= 0.00000884 RMS(Int)= 0.00543330 New curvilinear step not converged. ITry= 9 IFail=1 DXMaxC= 6.22D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00230566 RMS(Int)= 0.00153705 Iteration 2 RMS(Cart)= 0.00181781 RMS(Int)= 0.00015260 Iteration 3 RMS(Cart)= 0.00001937 RMS(Int)= 0.00000772 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000770 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000017 ITry=10 IFail=0 DXMaxC= 1.40D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75696 0.00115 0.00000 0.00691 0.00069 2.75765 R2 2.72487 0.00029 0.00000 0.00437 0.00044 2.72531 R3 4.53534 0.03582 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01531 0.00000 0.00000 0.00000 4.63088 R5 2.05622 -0.00020 0.00000 -0.00020 -0.00002 2.05620 R6 2.75249 -0.00100 0.00000 0.00102 0.00011 2.75261 R7 2.56410 -0.00069 0.00000 0.00054 0.00006 2.56415 R8 2.05336 -0.00016 0.00000 -0.00011 -0.00001 2.05335 R9 2.55638 -0.00166 0.00000 0.00172 0.00018 2.55656 R10 2.53654 -0.00002 0.00000 -0.00103 -0.00010 2.53643 R11 2.81187 0.00070 0.00000 -0.00358 -0.00037 2.81151 R12 2.78377 0.00117 0.00000 -0.00061 -0.00007 2.78370 R13 2.03982 -0.00001 0.00000 -0.00035 -0.00003 2.03979 R14 2.04180 -0.00001 0.00000 -0.00022 -0.00002 2.04178 R15 2.53477 0.00028 0.00000 -0.00114 -0.00011 2.53466 R16 2.79751 0.00020 0.00000 -0.00028 -0.00003 2.79748 R17 2.03790 0.00012 0.00000 -0.00012 -0.00001 2.03788 R18 2.04070 0.00006 0.00000 0.00008 0.00001 2.04070 R19 2.06748 -0.00004 0.00000 -0.00027 -0.00003 2.06745 R20 2.06401 -0.00026 0.00000 -0.00023 -0.00002 2.06399 A1 1.89554 0.00330 0.00000 0.00187 0.00022 1.89576 A2 1.24605 -0.00330 0.00000 -0.00192 -0.00022 1.24583 A3 3.13945 -0.00166 0.00000 0.01949 0.00194 3.14138 A4 2.37951 0.00211 0.00000 0.05000 0.00497 2.38448 A5 2.05784 -0.00019 0.00000 0.00134 0.00014 2.05797 A6 2.13239 0.00017 0.00000 0.00150 0.00015 2.13255 A7 2.08657 0.00004 0.00000 -0.00183 -0.00019 2.08638 A8 2.06170 -0.00030 0.00000 -0.00044 -0.00004 2.06166 A9 2.08423 0.00081 0.00000 0.00190 0.00019 2.08442 A10 2.13425 -0.00048 0.00000 -0.00105 -0.00010 2.13415 A11 2.14448 0.00029 0.00000 0.00095 0.00009 2.14457 A12 2.11329 0.00049 0.00000 0.00487 0.00049 2.11378 A13 2.02538 -0.00077 0.00000 -0.00594 -0.00059 2.02479 A14 2.16196 -0.00003 0.00000 -0.00036 -0.00004 2.16192 A15 2.15067 -0.00001 0.00000 -0.00040 -0.00004 2.15063 A16 1.97051 0.00004 0.00000 0.00076 0.00008 1.97059 A17 2.15674 -0.00040 0.00000 -0.00123 -0.00012 2.15662 A18 2.01149 0.00026 0.00000 0.00224 0.00022 2.01171 A19 2.11472 0.00013 0.00000 -0.00119 -0.00012 2.11460 A20 2.15893 0.00009 0.00000 0.00042 0.00004 2.15897 A21 2.15500 -0.00007 0.00000 -0.00101 -0.00010 2.15490 A22 1.96891 -0.00002 0.00000 0.00064 0.00006 1.96897 A23 1.90765 -0.00215 0.00000 -0.02084 -0.00209 1.90556 A24 1.48932 0.00076 0.00000 0.04071 0.00407 1.49339 A25 1.56905 0.00111 0.00000 -0.01532 -0.00152 1.56753 A26 2.11821 -0.00010 0.00000 -0.00351 -0.00035 2.11787 A27 2.09192 0.00033 0.00000 0.00572 0.00057 2.09250 A28 2.03245 -0.00013 0.00000 -0.00352 -0.00036 2.03210 A29 1.39535 0.00189 0.00000 0.01097 0.00109 1.39643 A30 1.31305 0.00147 0.00000 -0.02941 -0.00294 1.31011 A31 2.09071 -0.00284 0.00000 0.00833 0.00084 2.09155 A32 2.15015 -0.00006 0.00000 0.00160 0.00016 2.15031 A33 2.11057 -0.00026 0.00000 0.00124 0.00013 2.11069 A34 2.02086 0.00025 0.00000 -0.00214 -0.00022 2.02064 D1 -2.53435 -0.00054 0.00000 -0.12001 -0.01201 -2.54636 D2 0.60498 -0.00229 0.00000 -0.09944 -0.00996 0.59501 D3 0.66044 0.00034 0.00000 0.08687 0.00867 0.66911 D4 -1.46274 0.00043 0.00000 0.07841 0.00782 -1.45492 D5 2.78618 0.00070 0.00000 0.08228 0.00822 2.79439 D6 2.22841 -0.00010 0.00000 0.03041 0.00304 2.23145 D7 0.10524 -0.00002 0.00000 0.02195 0.00219 0.10743 D8 -1.92903 0.00025 0.00000 0.02582 0.00259 -1.92645 D9 -1.67502 0.00064 0.00000 0.11188 0.01120 -1.66382 D10 0.56674 -0.00097 0.00000 0.12125 0.01214 0.57888 D11 2.51384 0.00024 0.00000 0.10327 0.01033 2.52417 D12 0.06014 0.00021 0.00000 0.00772 0.00077 0.06091 D13 -3.00016 -0.00016 0.00000 0.00217 0.00022 -2.99994 D14 3.08318 0.00038 0.00000 0.01713 0.00171 3.08489 D15 0.02287 0.00001 0.00000 0.01158 0.00116 0.02403 D16 1.65845 0.00052 0.00000 -0.03464 -0.00346 1.65500 D17 -2.94122 0.00002 0.00000 0.00094 0.00009 -2.94113 D18 -0.11259 0.00039 0.00000 -0.00457 -0.00046 -0.11304 D19 -1.35933 0.00037 0.00000 -0.04445 -0.00443 -1.36376 D20 0.32418 -0.00013 0.00000 -0.00887 -0.00089 0.32329 D21 -3.13037 0.00024 0.00000 -0.01438 -0.00144 -3.13181 D22 0.92408 0.00305 0.00000 -0.01332 -0.00134 0.92273 D23 -0.20738 -0.00041 0.00000 0.01677 0.00168 -0.20571 D24 2.99776 0.00080 0.00000 0.00304 0.00030 2.99806 D25 -2.13271 0.00264 0.00000 -0.01915 -0.00192 -2.13463 D26 3.01901 -0.00082 0.00000 0.01094 0.00110 3.02011 D27 -0.05902 0.00039 0.00000 -0.00279 -0.00028 -0.05930 D28 -0.00014 0.00006 0.00000 -0.00589 -0.00059 -0.00073 D29 3.13073 0.00008 0.00000 -0.00653 -0.00066 3.13007 D30 -3.13193 -0.00016 0.00000 0.00969 0.00097 -3.13096 D31 -0.00107 -0.00014 0.00000 0.00905 0.00091 -0.00016 D32 0.30771 -0.00083 0.00000 0.07124 0.00712 0.31483 D33 -2.85694 -0.00121 0.00000 0.06252 0.00626 -2.85069 D34 -2.84323 -0.00061 0.00000 0.05644 0.00564 -2.83759 D35 0.27531 -0.00100 0.00000 0.04772 0.00477 0.28008 D36 2.00507 -0.00267 0.00000 -0.05055 -0.00504 2.00003 D37 -3.10597 0.00107 0.00000 -0.06111 -0.00611 -3.11209 D38 -0.02493 -0.00010 0.00000 -0.04792 -0.00479 -0.02972 D39 -1.12736 -0.00288 0.00000 -0.03602 -0.00358 -1.13094 D40 0.04478 0.00086 0.00000 -0.04658 -0.00466 0.04012 D41 3.12583 -0.00031 0.00000 -0.03339 -0.00333 3.12249 D42 3.13060 -0.00016 0.00000 0.00150 0.00015 3.13076 D43 0.01946 -0.00019 0.00000 -0.00102 -0.00010 0.01936 D44 0.01338 0.00025 0.00000 0.01068 0.00107 0.01445 D45 -3.09776 0.00022 0.00000 0.00816 0.00081 -3.09695 D46 1.44681 -0.00143 0.00000 -0.02303 -0.00232 1.44449 D47 -0.46941 0.00065 0.00000 -0.02318 -0.00232 -0.47173 D48 2.97501 0.00022 0.00000 -0.01943 -0.00195 2.97307 D49 -1.71723 -0.00181 0.00000 -0.03152 -0.00316 -1.72040 D50 2.64973 0.00026 0.00000 -0.03167 -0.00316 2.64656 D51 -0.18903 -0.00017 0.00000 -0.02793 -0.00279 -0.19182 Item Value Threshold Converged? Maximum Force 0.002128 0.000450 NO RMS Force 0.000459 0.000300 NO Maximum Displacement 0.013959 0.001800 NO RMS Displacement 0.004143 0.001200 NO Predicted change in Energy=-3.543342D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.740746 0.346909 -0.381027 2 8 0 0.790055 -0.679851 -0.795120 3 8 0 2.647544 0.602108 -1.473018 4 6 0 -0.038104 -1.406170 1.490711 5 1 0 0.513959 -2.083326 2.139277 6 6 0 -0.989458 -1.985236 0.551915 7 1 0 -1.147870 -3.059831 0.580559 8 6 0 -1.490770 0.276673 -0.351035 9 6 0 -2.110932 1.022551 -1.278734 10 1 0 -2.075137 2.101024 -1.305902 11 1 0 -2.692881 0.600637 -2.085409 12 6 0 -0.679491 0.865393 0.748392 13 6 0 -0.767142 2.148376 1.129588 14 1 0 -0.187188 2.574986 1.932462 15 1 0 -1.446975 2.857670 0.681368 16 6 0 0.231380 -0.077431 1.436045 17 1 0 0.951844 0.361874 2.132380 18 6 0 -1.569640 -1.194011 -0.379543 19 1 0 -2.181306 -1.621446 -1.177103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.459288 0.000000 3 O 1.442170 2.356529 0.000000 4 C 3.121057 2.537402 4.475441 0.000000 5 H 3.709849 3.264453 4.981207 1.088096 0.000000 6 C 3.709891 2.585575 4.901274 1.456616 2.188516 7 H 4.568876 3.363384 5.659695 2.189647 2.478879 8 C 3.232419 2.512830 4.300047 2.886906 3.973687 9 C 4.012206 3.398203 4.780964 4.226716 5.312187 10 H 4.300381 4.025356 4.957660 4.926556 6.006785 11 H 4.756716 3.928784 5.375423 4.885054 5.944364 12 C 2.720654 2.632446 4.009133 2.474351 3.471862 13 C 3.437549 3.758754 4.563397 3.646464 4.535195 14 H 3.746130 4.357599 4.850283 4.008362 4.715321 15 H 4.194541 4.438285 5.147235 4.562925 5.512187 16 C 2.400000 2.377629 3.842170 1.356892 2.144295 17 H 2.634351 3.111530 3.991492 2.125492 2.484108 18 C 3.651450 2.450556 4.712364 2.426616 3.387731 19 H 4.459893 3.140302 5.324429 3.428832 4.298391 6 7 8 9 10 6 C 0.000000 7 H 1.086586 0.000000 8 C 2.486537 3.481049 0.000000 9 C 3.695370 4.588060 1.342222 0.000000 10 H 4.618192 5.572520 2.140446 1.079409 0.000000 11 H 4.067416 4.784712 2.134965 1.080463 1.800111 12 C 2.874155 3.956630 1.487786 2.486557 2.773939 13 C 4.179698 5.250885 2.493823 2.978803 2.764906 14 H 4.831684 5.873815 3.492267 4.052484 3.778359 15 H 4.866192 5.925913 2.780166 2.765954 2.217283 16 C 2.431429 3.395422 2.506959 3.750521 4.193323 17 H 3.431537 4.304069 3.484390 4.631715 4.899901 18 C 1.352872 2.140320 1.473073 2.452486 3.459902 19 H 2.131278 2.495258 2.182219 2.646885 3.726210 11 12 13 14 15 11 H 0.000000 12 C 3.486297 0.000000 13 C 4.054648 1.341282 0.000000 14 H 5.130286 2.137075 1.078402 0.000000 15 H 3.781737 2.136046 1.079894 1.797835 0.000000 16 C 4.627280 1.480361 2.458694 2.730741 3.464279 17 H 5.579496 2.197773 2.674339 2.497043 3.753500 18 C 2.718899 2.511124 3.754068 4.632696 4.190071 19 H 2.454462 3.485304 4.640284 5.590701 4.904655 16 17 18 19 16 C 0.000000 17 H 1.094048 0.000000 18 C 2.790480 3.884381 0.000000 19 H 3.877315 4.970197 1.092217 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 1.773969 0.047893 0.020252 2 8 0 0.800166 -0.654210 -0.809376 3 8 0 2.917152 0.380850 -0.793459 4 6 0 -0.583755 -1.734711 1.022477 5 1 0 -0.279561 -2.637689 1.547880 6 6 0 -1.385851 -1.885264 -0.184050 7 1 0 -1.692988 -2.886602 -0.473285 8 6 0 -1.369277 0.579114 -0.514858 9 6 0 -1.670990 1.626699 -1.297861 10 1 0 -1.482293 2.654351 -1.026845 11 1 0 -2.121881 1.525331 -2.274499 12 6 0 -0.735322 0.726921 0.822961 13 6 0 -0.724178 1.875542 1.515481 14 1 0 -0.273769 1.982664 2.489445 15 1 0 -1.189897 2.785460 1.167160 16 6 0 -0.128685 -0.505766 1.374272 17 1 0 0.481938 -0.387537 2.274329 18 6 0 -1.641845 -0.801052 -0.951654 19 1 0 -2.124177 -0.904284 -1.926147 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3592358 0.9312558 0.8256710 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 344.3710344168 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000364 0.000579 -0.001756 Ang= 0.22 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) = 0.349680406844E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-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 0.007236881 -0.022255780 -0.049697858 2 8 0.011740077 0.003491315 -0.004623804 3 8 0.011381659 0.017081704 0.013456179 4 6 -0.000357915 0.000019863 -0.001091379 5 1 -0.000526359 0.000079910 0.000178842 6 6 -0.001121862 0.001911989 0.000292740 7 1 0.000741107 0.000038472 -0.000633994 8 6 -0.001105755 0.001323913 -0.000054359 9 6 -0.000267943 0.000113760 0.000135852 10 1 -0.000024178 -0.000007513 0.000057872 11 1 0.000031991 -0.000015413 -0.000010171 12 6 0.000734683 -0.000074843 0.000310688 13 6 -0.000362814 0.000157934 0.000147181 14 1 0.000069452 0.000108339 0.000049331 15 1 -0.000051813 0.000017836 -0.000025531 16 6 -0.017611241 0.003323719 0.037277739 17 1 -0.000359087 0.000405260 0.000059365 18 6 -0.010717327 -0.005530786 0.004164479 19 1 0.000570445 -0.000189680 0.000006829 ------------------------------------------------------------------- Cartesian Forces: Max 0.049697858 RMS 0.009979949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035714561 RMS 0.003930544 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 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 --- -0.01609 0.00152 0.01080 0.01144 0.01697 Eigenvalues --- 0.01818 0.01918 0.02045 0.02106 0.02413 Eigenvalues --- 0.02636 0.03290 0.03991 0.04327 0.04498 Eigenvalues --- 0.04574 0.05820 0.07634 0.08255 0.08564 Eigenvalues --- 0.08624 0.10122 0.10413 0.10734 0.10824 Eigenvalues --- 0.10919 0.11896 0.12967 0.15749 0.16169 Eigenvalues --- 0.17904 0.26026 0.26242 0.26846 0.26896 Eigenvalues --- 0.26956 0.27752 0.27940 0.28037 0.35987 Eigenvalues --- 0.36472 0.38480 0.40856 0.46366 0.53095 Eigenvalues --- 0.60598 0.66406 0.75381 0.768211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D7 A3 D8 1 0.41357 0.40452 0.38867 -0.38430 0.38049 D32 D33 D38 D36 D37 1 -0.16573 -0.16145 0.14947 0.13947 0.12864 RFO step: Lambda0=1.465230221D-05 Lambda=-6.93266551D-04. Linear search not attempted -- option 19 set. New curvilinear step failed, DQL= 5.45D+00 SP=-3.08D-01. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.45D+00 SP=-3.17D-01. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.44D+00 SP=-3.25D-01. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.44D+00 SP=-3.34D-01. ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.44D+00 SP=-1.01D-01. ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.44D+00 SP=-1.09D-01. ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.44D+00 SP=-1.17D-01. ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.44D+00 SP=-1.25D-01. ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.44D+00 SP=-1.33D-01. ITry= 9 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00048466 RMS(Int)= 0.00417437 New curvilinear step failed, DQL= 5.44D+00 SP=-9.99D-02. ITry=10 IFail=1 DXMaxC= 2.28D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00969859 RMS(Int)= 0.53951664 XScale= 0.09155213 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00193972 RMS(Int)= 0.51360211 XScale= 0.09157306 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00038794 RMS(Int)= 0.04812635 XScale= 92.98711658 RedQX1 iteration 3 Try 2 RMS(Cart)= 0.00038794 RMS(Int)= 0.51286994 XScale= 0.09171626 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00038484 RMS(Int)= 0.51285173 XScale= 0.09171947 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00007697 RMS(Int)= 0.04794961 XScale= 61.07267556 RedQX1 iteration 5 Try 2 RMS(Cart)= 0.00007697 RMS(Int)= 0.04757090 XScale= 30.63065244 RedQX1 iteration 5 Try 3 RMS(Cart)= 0.00007697 RMS(Int)= 0.04865728 XScale= 1.23500251 RedQX1 iteration 5 Try 4 RMS(Cart)= 0.00007697 RMS(Int)= 0.51244936 XScale= 0.09179050 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00007660 RMS(Int)= 0.51244021 XScale= 0.09179209 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00001532 RMS(Int)= 0.50308371 XScale= 0.09345055 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000306 RMS(Int)= 0.18846352 XScale= 0.24040322 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.05264652 XScale= 1.02109469 RedQX1 iteration 9 Try 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.06032899 XScale= 0.80939791 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.06032886 XScale= 0.80940060 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.05379936 XScale= 0.97857458 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.05286513 XScale= 1.01258536 RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002954 XScale= 0.00358939 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000591 XScale= 0.01795532 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 XScale= 0.08978613 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 XScale= 0.44895927 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 XScale= 2.24357194 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75765 0.00080 0.00000 0.00041 0.00001 2.75766 R2 2.72531 -0.00001 0.00000 0.00019 0.00000 2.72531 R3 4.53534 0.03571 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01533 0.00000 0.00000 0.00000 4.63088 R5 2.05620 -0.00021 0.00000 -0.00044 -0.00001 2.05620 R6 2.75261 -0.00102 0.00000 -0.00164 -0.00002 2.75258 R7 2.56415 -0.00072 0.00000 -0.00210 -0.00003 2.56413 R8 2.05335 -0.00016 0.00000 0.00006 0.00000 2.05335 R9 2.55656 -0.00175 0.00000 -0.00285 -0.00004 2.55652 R10 2.53643 0.00004 0.00000 -0.00128 -0.00002 2.53642 R11 2.81151 0.00080 0.00000 0.00256 0.00003 2.81154 R12 2.78370 0.00117 0.00000 0.00350 0.00004 2.78375 R13 2.03979 -0.00001 0.00000 -0.00037 0.00000 2.03978 R14 2.04178 0.00000 0.00000 -0.00024 0.00000 2.04178 R15 2.53466 0.00034 0.00000 -0.00111 -0.00001 2.53464 R16 2.79748 0.00022 0.00000 0.00111 0.00001 2.79749 R17 2.03788 0.00012 0.00000 0.00003 0.00000 2.03788 R18 2.04070 0.00005 0.00000 0.00034 0.00000 2.04071 R19 2.06745 -0.00004 0.00000 0.00023 0.00000 2.06745 R20 2.06399 -0.00025 0.00000 -0.00095 -0.00001 2.06398 A1 1.89576 0.00325 0.00000 -0.00883 -0.00011 1.89565 A2 1.24583 -0.00326 0.00000 0.00897 0.00011 1.24594 A3 3.14138 -0.00145 0.00000 0.01627 0.00021 3.14159 A4 2.38448 0.00211 0.00000 0.05901 0.00075 2.38524 A5 2.05797 -0.00020 0.00000 -0.00104 -0.00001 2.05796 A6 2.13255 0.00017 0.00000 0.00137 0.00002 2.13256 A7 2.08638 0.00004 0.00000 0.00051 0.00001 2.08638 A8 2.06166 -0.00030 0.00000 -0.00197 -0.00003 2.06163 A9 2.08442 0.00083 0.00000 0.00283 0.00004 2.08446 A10 2.13415 -0.00049 0.00000 -0.00073 -0.00001 2.13414 A11 2.14457 0.00029 0.00000 -0.00099 -0.00001 2.14456 A12 2.11378 0.00047 0.00000 0.00515 0.00007 2.11384 A13 2.02479 -0.00076 0.00000 -0.00429 -0.00005 2.02473 A14 2.16192 -0.00003 0.00000 -0.00118 -0.00002 2.16191 A15 2.15063 0.00000 0.00000 -0.00031 0.00000 2.15063 A16 1.97059 0.00003 0.00000 0.00148 0.00002 1.97060 A17 2.15662 -0.00036 0.00000 -0.00263 -0.00003 2.15659 A18 2.01171 0.00019 0.00000 -0.00143 -0.00002 2.01169 A19 2.11460 0.00016 0.00000 0.00387 0.00005 2.11465 A20 2.15897 0.00009 0.00000 0.00099 0.00001 2.15899 A21 2.15490 -0.00007 0.00000 -0.00193 -0.00002 2.15487 A22 1.96897 -0.00003 0.00000 0.00098 0.00001 1.96898 A23 1.90556 -0.00217 0.00000 -0.04015 -0.00051 1.90505 A24 1.49339 0.00071 0.00000 0.05901 0.00075 1.49414 A25 1.56753 0.00117 0.00000 -0.00712 -0.00009 1.56744 A26 2.11787 -0.00006 0.00000 -0.00134 -0.00002 2.11785 A27 2.09250 0.00032 0.00000 0.00539 0.00007 2.09256 A28 2.03210 -0.00015 0.00000 -0.00743 -0.00009 2.03200 A29 1.39643 0.00188 0.00000 0.01077 0.00014 1.39657 A30 1.31011 0.00146 0.00000 -0.02476 -0.00032 1.30979 A31 2.09155 -0.00281 0.00000 0.00843 0.00011 2.09166 A32 2.15031 -0.00006 0.00000 0.00057 0.00001 2.15031 A33 2.11069 -0.00027 0.00000 0.00015 0.00000 2.11070 A34 2.02064 0.00027 0.00000 -0.00035 0.00000 2.02064 D1 -2.54636 -0.00070 0.00000 -0.16565 -0.00212 -2.54848 D2 0.59501 -0.00223 0.00000 -0.14849 -0.00190 0.59311 D3 0.66911 0.00028 0.00000 0.11852 0.00151 0.67062 D4 -1.45492 0.00036 0.00000 0.10362 0.00132 -1.45359 D5 2.79439 0.00065 0.00000 0.11295 0.00144 2.79584 D6 2.23145 -0.00014 0.00000 0.11902 0.28404 2.51549 D7 0.10743 -0.00006 0.00000 0.10412 0.28385 0.39128 D8 -1.92645 0.00022 0.00000 0.11345 0.28397 -1.64248 D9 -1.66382 0.00064 0.00000 0.16234 0.00208 -1.66175 D10 0.57888 -0.00097 0.00000 0.16862 0.00216 0.58104 D11 2.52417 0.00026 0.00000 0.15505 0.00198 2.52615 D12 0.06091 0.00023 0.00000 0.00256 0.00003 0.06094 D13 -2.99994 -0.00013 0.00000 0.00080 0.00001 -2.99993 D14 3.08489 0.00038 0.00000 0.01049 0.00013 3.08502 D15 0.02403 0.00001 0.00000 0.00873 0.00011 0.02414 D16 1.65500 0.00057 0.00000 -0.04812 -0.00061 1.65438 D17 -2.94113 0.00001 0.00000 -0.00150 -0.00002 -2.94115 D18 -0.11304 0.00039 0.00000 -0.01546 -0.00020 -0.11324 D19 -1.36376 0.00045 0.00000 -0.05623 -0.00072 -1.36448 D20 0.32329 -0.00012 0.00000 -0.00961 -0.00012 0.32317 D21 -3.13181 0.00026 0.00000 -0.02357 -0.00030 -3.13211 D22 0.92273 0.00303 0.00000 -0.00500 -0.00006 0.92267 D23 -0.20571 -0.00042 0.00000 0.01871 0.00024 -0.20547 D24 2.99806 0.00080 0.00000 0.01123 0.00014 2.99821 D25 -2.13463 0.00263 0.00000 -0.00679 -0.00009 -2.13472 D26 3.02011 -0.00082 0.00000 0.01692 0.00022 3.02033 D27 -0.05930 0.00041 0.00000 0.00944 0.00012 -0.05918 D28 -0.00073 0.00007 0.00000 -0.00491 -0.00006 -0.00079 D29 3.13007 0.00008 0.00000 -0.00652 -0.00008 3.12999 D30 -3.13096 -0.00016 0.00000 0.01006 0.00013 -3.13083 D31 -0.00016 -0.00014 0.00000 0.00845 0.00011 -0.00005 D32 0.31483 -0.00086 0.00000 0.06237 0.00080 0.31563 D33 -2.85069 -0.00124 0.00000 0.05359 0.00068 -2.85000 D34 -2.83759 -0.00064 0.00000 0.04816 0.00062 -2.83697 D35 0.28008 -0.00102 0.00000 0.03938 0.00050 0.28058 D36 2.00003 -0.00265 0.00000 -0.05063 -0.00065 1.99938 D37 -3.11209 0.00108 0.00000 -0.05709 -0.00073 -3.11282 D38 -0.02972 -0.00010 0.00000 -0.04996 -0.00064 -0.03036 D39 -1.13094 -0.00286 0.00000 -0.03666 -0.00047 -1.13141 D40 0.04012 0.00087 0.00000 -0.04312 -0.00055 0.03957 D41 3.12249 -0.00031 0.00000 -0.03598 -0.00046 3.12203 D42 3.13076 -0.00016 0.00000 -0.00101 -0.00001 3.13074 D43 0.01936 -0.00019 0.00000 -0.00273 -0.00003 0.01933 D44 0.01445 0.00024 0.00000 0.00835 0.00011 0.01456 D45 -3.09695 0.00021 0.00000 0.00662 0.00008 -3.09686 D46 1.44449 -0.00147 0.00000 -0.02653 -0.00034 1.44415 D47 -0.47173 0.00066 0.00000 -0.01557 -0.00020 -0.47193 D48 2.97307 0.00021 0.00000 -0.00422 -0.00005 2.97301 D49 -1.72040 -0.00184 0.00000 -0.03517 -0.00045 -1.72085 D50 2.64656 0.00029 0.00000 -0.02421 -0.00031 2.64625 D51 -0.19182 -0.00016 0.00000 -0.01287 -0.00016 -0.19199 Item Value Threshold Converged? Maximum Force 0.002204 0.000450 NO RMS Force 0.000455 0.000300 NO Maximum Displacement 0.002910 0.001800 NO RMS Displacement 0.000619 0.001200 YES Predicted change in Energy= 8.267505D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.741418 0.346159 -0.381032 2 8 0 0.789488 -0.679179 -0.795813 3 8 0 2.648724 0.600568 -1.472788 4 6 0 -0.037734 -1.405989 1.490431 5 1 0 0.514601 -2.083132 2.138774 6 6 0 -0.989338 -1.985097 0.551932 7 1 0 -1.147644 -3.059707 0.580619 8 6 0 -1.490957 0.276771 -0.350977 9 6 0 -2.110804 1.022632 -1.278888 10 1 0 -2.074790 2.101091 -1.306187 11 1 0 -2.692669 0.600711 -2.085618 12 6 0 -0.679698 0.865511 0.748477 13 6 0 -0.767783 2.148365 1.129982 14 1 0 -0.187879 2.575023 1.932867 15 1 0 -1.447948 2.857492 0.681996 16 6 0 0.231518 -0.077215 1.435822 17 1 0 0.951951 0.362240 2.132097 18 6 0 -1.569914 -1.193935 -0.379307 19 1 0 -2.181905 -1.621413 -1.176586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.459292 0.000000 3 O 1.442172 2.356439 0.000000 4 C 3.120541 2.537610 4.474818 0.000000 5 H 3.708903 3.264728 4.979971 1.088093 0.000000 6 C 3.709745 2.585742 4.901087 1.456605 2.188495 7 H 4.568520 3.363623 5.659196 2.189621 2.478831 8 C 3.233260 2.512399 4.301193 2.886922 3.973696 9 C 4.012901 3.397236 4.782138 4.226694 5.312149 10 H 4.301063 4.024235 4.958923 4.926487 6.006698 11 H 4.757262 3.927738 5.376434 4.885044 5.944332 12 C 2.721639 2.632377 4.010312 2.474333 3.471854 13 C 3.439069 3.758827 4.565370 3.646413 4.535167 14 H 3.747552 4.357840 4.852141 4.008334 4.715324 15 H 4.196294 4.438252 5.149711 4.562843 5.512129 16 C 2.400000 2.377790 3.842172 1.356878 2.144290 17 H 2.634261 3.111849 3.991370 2.125522 2.484182 18 C 3.651960 2.450556 4.713050 2.426616 3.387714 19 H 4.460573 3.140377 5.325403 3.428828 4.298365 6 7 8 9 10 6 C 0.000000 7 H 1.086586 0.000000 8 C 2.486546 3.481065 0.000000 9 C 3.695405 4.588129 1.342213 0.000000 10 H 4.618197 5.572564 2.140428 1.079406 0.000000 11 H 4.067482 4.784828 2.134954 1.080461 1.800118 12 C 2.874104 3.956575 1.487803 2.486556 2.773911 13 C 4.179562 5.250724 2.493810 2.978865 2.765035 14 H 4.831564 5.873661 3.492266 4.052522 3.778428 15 H 4.865995 5.925681 2.780109 2.766072 2.217644 16 C 2.431412 3.395396 2.506966 3.750438 4.193172 17 H 3.431547 4.304079 3.484360 4.631566 4.899649 18 C 1.352853 2.140297 1.473096 2.452545 3.459943 19 H 2.131257 2.495227 2.182233 2.646978 3.726299 11 12 13 14 15 11 H 0.000000 12 C 3.486297 0.000000 13 C 4.054689 1.341275 0.000000 14 H 5.130312 2.137076 1.078402 0.000000 15 H 3.781808 2.136028 1.079897 1.797844 0.000000 16 C 4.627201 1.480368 2.458729 2.730808 3.464299 17 H 5.579359 2.197718 2.674316 2.497061 3.753478 18 C 2.718976 2.511116 3.753977 4.632625 4.189905 19 H 2.454598 3.485296 4.640175 5.590609 4.904447 16 17 18 19 16 C 0.000000 17 H 1.094049 0.000000 18 C 2.790504 3.884409 0.000000 19 H 3.877349 4.970243 1.092211 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 1.774351 0.049045 0.020446 2 8 0 0.800533 -0.652610 -0.809550 3 8 0 2.917643 0.381981 -0.793123 4 6 0 -0.581791 -1.734615 1.022910 5 1 0 -0.276431 -2.637075 1.548521 6 6 0 -1.383865 -1.886493 -0.183452 7 1 0 -1.689836 -2.888296 -0.472314 8 6 0 -1.370091 0.577788 -0.515171 9 6 0 -1.672422 1.624755 -1.298749 10 1 0 -1.484585 2.652675 -1.028168 11 1 0 -2.122972 1.522560 -2.275456 12 6 0 -0.736506 0.726748 0.822715 13 6 0 -0.727148 1.875515 1.515005 14 1 0 -0.277038 1.983504 2.489012 15 1 0 -1.194149 2.784673 1.166408 16 6 0 -0.128269 -0.505012 1.374352 17 1 0 0.482104 -0.385667 2.274433 18 6 0 -1.641298 -0.802863 -0.951361 19 1 0 -2.123762 -0.906990 -1.925686 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3593584 0.9309784 0.8255332 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 344.3643347862 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000184 0.000067 -0.000440 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.349593615098E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-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 0.007188758 -0.022240227 -0.049707380 2 8 0.011720974 0.003493466 -0.004609805 3 8 0.011413937 0.017067957 0.013467654 4 6 -0.000358113 0.000009136 -0.001087224 5 1 -0.000525266 0.000079071 0.000181780 6 6 -0.001113745 0.001892545 0.000300825 7 1 0.000737739 0.000037141 -0.000632685 8 6 -0.001086523 0.001310240 -0.000043225 9 6 -0.000274966 0.000112408 0.000134987 10 1 -0.000024449 -0.000006935 0.000056915 11 1 0.000031531 -0.000014747 -0.000010310 12 6 0.000729999 -0.000086250 0.000300560 13 6 -0.000357293 0.000157230 0.000146889 14 1 0.000069093 0.000107749 0.000047814 15 1 -0.000050374 0.000017934 -0.000024739 16 6 -0.017594926 0.003352825 0.037265128 17 1 -0.000355331 0.000400725 0.000059696 18 6 -0.010720174 -0.005500674 0.004150541 19 1 0.000569130 -0.000189593 0.000002579 ------------------------------------------------------------------- Cartesian Forces: Max 0.049707380 RMS 0.009977894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035484718 RMS 0.004183313 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 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 --- -0.02034 0.00192 0.01083 0.01144 0.01695 Eigenvalues --- 0.01804 0.01918 0.02030 0.02097 0.02398 Eigenvalues --- 0.02427 0.02869 0.04028 0.04466 0.04523 Eigenvalues --- 0.04755 0.05817 0.07737 0.08271 0.08563 Eigenvalues --- 0.08628 0.10148 0.10416 0.10729 0.10826 Eigenvalues --- 0.10923 0.11849 0.12954 0.15712 0.16148 Eigenvalues --- 0.17870 0.26025 0.26238 0.26846 0.26896 Eigenvalues --- 0.26956 0.27746 0.27940 0.28037 0.35769 Eigenvalues --- 0.36467 0.38477 0.40850 0.46322 0.52946 Eigenvalues --- 0.60566 0.66234 0.75378 0.768041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D1 D7 A3 D8 1 0.42678 0.42668 0.41962 -0.40718 0.40704 A1 D32 D38 D33 D36 1 0.12872 -0.11609 0.11563 -0.11459 0.10040 RFO step: Lambda0=2.716643828D-03 Lambda=-3.23589546D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00217010 RMS(Int)= 0.02220370 SLEqS3 Cycle: 64 Max:0.164133E-01 RMS: 4245.80 Conv:0.162274E-01 Iteration 2 RMS(Cart)= 0.02423013 RMS(Int)= 0.00503964 Iteration 3 RMS(Cart)= 0.00720544 RMS(Int)= 0.00327719 Iteration 4 RMS(Cart)= 0.00004106 RMS(Int)= 0.00035689 Iteration 5 RMS(Cart)= 0.00000124 RMS(Int)= 0.00035689 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035689 Iteration 1 RMS(Cart)= 0.00003306 RMS(Int)= 0.00001499 Iteration 2 RMS(Cart)= 0.00000793 RMS(Int)= 0.00001633 Iteration 3 RMS(Cart)= 0.00000198 RMS(Int)= 0.00001703 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00001723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75766 0.00075 0.00000 0.00330 0.00340 2.76106 R2 2.72531 0.00000 0.00000 0.00267 0.00267 2.72798 R3 4.53534 0.03548 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01582 0.00000 0.00000 0.00000 4.63088 R5 2.05620 -0.00021 0.00000 0.00000 0.00000 2.05620 R6 2.75258 -0.00095 0.00000 -0.00086 -0.00056 2.75202 R7 2.56413 -0.00027 0.00000 -0.00014 -0.00011 2.56401 R8 2.05335 -0.00016 0.00000 -0.00002 -0.00002 2.05333 R9 2.55652 -0.00208 0.00000 -0.00056 -0.00030 2.55622 R10 2.53642 0.00005 0.00000 -0.00069 -0.00069 2.53573 R11 2.81154 0.00049 0.00000 -0.00021 -0.00065 2.81089 R12 2.78375 0.00140 0.00000 0.00183 0.00155 2.78530 R13 2.03978 -0.00001 0.00000 -0.00024 -0.00024 2.03954 R14 2.04178 0.00000 0.00000 -0.00022 -0.00022 2.04155 R15 2.53464 0.00034 0.00000 -0.00102 -0.00102 2.53363 R16 2.79749 -0.00031 0.00000 -0.00036 -0.00042 2.79707 R17 2.03788 0.00012 0.00000 -0.00010 -0.00010 2.03779 R18 2.04071 0.00005 0.00000 0.00004 0.00004 2.04075 R19 2.06745 -0.00004 0.00000 -0.00019 -0.00019 2.06727 R20 2.06398 -0.00025 0.00000 -0.00024 -0.00024 2.06374 A1 1.89565 0.00526 0.00000 -0.00441 -0.00476 1.89088 A2 1.24594 -0.00231 0.00000 0.00647 0.00476 1.25071 A3 3.14159 -0.01087 0.00000 -0.00764 -0.00796 3.13363 A4 2.38524 0.00152 0.00000 0.02947 0.02824 2.41347 A5 2.05796 -0.00035 0.00000 -0.00032 -0.00018 2.05778 A6 2.13256 0.00001 0.00000 0.00046 0.00061 2.13318 A7 2.08638 0.00036 0.00000 0.00046 0.00014 2.08652 A8 2.06163 -0.00003 0.00000 -0.00046 -0.00043 2.06120 A9 2.08446 0.00032 0.00000 0.00100 0.00089 2.08535 A10 2.13414 -0.00024 0.00000 -0.00048 -0.00042 2.13372 A11 2.14456 0.00009 0.00000 0.00010 0.00007 2.14463 A12 2.11384 0.00025 0.00000 0.00269 0.00268 2.11652 A13 2.02473 -0.00034 0.00000 -0.00289 -0.00291 2.02182 A14 2.16191 -0.00003 0.00000 -0.00080 -0.00080 2.16111 A15 2.15063 0.00000 0.00000 0.00001 0.00001 2.15064 A16 1.97060 0.00003 0.00000 0.00079 0.00079 1.97140 A17 2.15659 -0.00019 0.00000 -0.00161 -0.00154 2.15505 A18 2.01169 -0.00013 0.00000 -0.00025 -0.00040 2.01129 A19 2.11465 0.00031 0.00000 0.00166 0.00172 2.11637 A20 2.15899 0.00009 0.00000 0.00069 0.00068 2.15967 A21 2.15487 -0.00007 0.00000 -0.00116 -0.00116 2.15371 A22 1.96898 -0.00003 0.00000 0.00053 0.00053 1.96952 A23 1.90505 -0.00282 0.00000 -0.02116 -0.02152 1.88352 A24 1.49414 0.00131 0.00000 0.03425 0.03415 1.52829 A25 1.56744 0.00122 0.00000 -0.00475 -0.00437 1.56308 A26 2.11785 -0.00001 0.00000 -0.00254 -0.00233 2.11552 A27 2.09256 0.00021 0.00000 0.00193 0.00198 2.09454 A28 2.03200 -0.00008 0.00000 -0.00167 -0.00195 2.03006 A29 1.39657 0.00224 0.00000 0.00701 0.00638 1.40295 A30 1.30979 0.00164 0.00000 -0.01393 -0.01412 1.29567 A31 2.09166 -0.00326 0.00000 0.00282 0.00350 2.09516 A32 2.15031 0.00003 0.00000 0.00016 0.00013 2.15045 A33 2.11070 0.00019 0.00000 0.00141 0.00157 2.11226 A34 2.02064 -0.00029 0.00000 -0.00132 -0.00145 2.01919 D1 -2.54848 0.00690 0.00000 -0.07427 -0.07457 -2.62305 D2 0.59311 -0.00414 0.00000 -0.08203 -0.08296 0.51015 D3 0.67062 0.00090 0.00000 0.06382 0.06290 0.73352 D4 -1.45359 0.00079 0.00000 0.05679 0.05613 -1.39746 D5 2.79584 0.00103 0.00000 0.05950 0.05901 2.85484 D6 2.51549 0.00000 0.00000 -0.20967 -0.20990 2.30559 D7 0.39128 -0.00012 0.00000 -0.21669 -0.21666 0.17462 D8 -1.64248 0.00012 0.00000 -0.21399 -0.21379 -1.85627 D9 -1.66175 0.00225 0.00000 0.08998 0.09015 -1.57159 D10 0.58104 0.00048 0.00000 0.09287 0.09339 0.67443 D11 2.52615 0.00119 0.00000 0.08405 0.08424 2.61040 D12 0.06094 0.00034 0.00000 -0.00017 -0.00024 0.06071 D13 -2.99993 -0.00026 0.00000 -0.00092 -0.00076 -3.00069 D14 3.08502 0.00048 0.00000 0.00552 0.00528 3.09030 D15 0.02414 -0.00012 0.00000 0.00476 0.00476 0.02890 D16 1.65438 0.00032 0.00000 -0.02395 -0.02367 1.63071 D17 -2.94115 0.00010 0.00000 0.00376 0.00365 -2.93749 D18 -0.11324 0.00055 0.00000 -0.00507 -0.00516 -0.11840 D19 -1.36448 0.00019 0.00000 -0.02984 -0.02938 -1.39386 D20 0.32317 -0.00003 0.00000 -0.00212 -0.00205 0.32112 D21 -3.13211 0.00042 0.00000 -0.01096 -0.01086 3.14022 D22 0.92267 0.00359 0.00000 -0.00199 -0.00274 0.91993 D23 -0.20547 -0.00034 0.00000 0.01049 0.01049 -0.19497 D24 2.99821 0.00111 0.00000 0.00562 0.00536 3.00357 D25 -2.13472 0.00295 0.00000 -0.00278 -0.00329 -2.13801 D26 3.02033 -0.00098 0.00000 0.00970 0.00994 3.03027 D27 -0.05918 0.00047 0.00000 0.00483 0.00481 -0.05437 D28 -0.00079 0.00008 0.00000 -0.00432 -0.00445 -0.00524 D29 3.12999 0.00009 0.00000 -0.00441 -0.00454 3.12544 D30 -3.13083 -0.00017 0.00000 0.00693 0.00706 -3.12377 D31 -0.00005 -0.00015 0.00000 0.00683 0.00696 0.00691 D32 0.31563 -0.00097 0.00000 0.04817 0.04822 0.36384 D33 -2.85000 -0.00144 0.00000 0.03911 0.03938 -2.81063 D34 -2.83697 -0.00074 0.00000 0.03749 0.03732 -2.79965 D35 0.28058 -0.00120 0.00000 0.02843 0.02848 0.30906 D36 1.99938 -0.00307 0.00000 -0.03549 -0.03470 1.96469 D37 -3.11282 0.00123 0.00000 -0.03777 -0.03799 3.13237 D38 -0.03036 -0.00014 0.00000 -0.03304 -0.03301 -0.06337 D39 -1.13141 -0.00330 0.00000 -0.02500 -0.02397 -1.15538 D40 0.03957 0.00100 0.00000 -0.02728 -0.02727 0.01230 D41 3.12203 -0.00036 0.00000 -0.02255 -0.02229 3.09974 D42 3.13074 -0.00021 0.00000 -0.00203 -0.00192 3.12882 D43 0.01933 -0.00024 0.00000 -0.00456 -0.00445 0.01488 D44 0.01456 0.00029 0.00000 0.00757 0.00747 0.02202 D45 -3.09686 0.00026 0.00000 0.00504 0.00493 -3.09193 D46 1.44415 -0.00166 0.00000 -0.01939 -0.01994 1.42421 D47 -0.47193 0.00086 0.00000 -0.01533 -0.01548 -0.48742 D48 2.97301 0.00037 0.00000 -0.00741 -0.00766 2.96535 D49 -1.72085 -0.00212 0.00000 -0.02826 -0.02861 -1.74946 D50 2.64625 0.00040 0.00000 -0.02420 -0.02416 2.62210 D51 -0.19199 -0.00009 0.00000 -0.01628 -0.01633 -0.20832 Item Value Threshold Converged? Maximum Force 0.010879 0.000450 NO RMS Force 0.001531 0.000300 NO Maximum Displacement 0.105435 0.001800 NO RMS Displacement 0.027977 0.001200 NO Predicted change in Energy=-2.313035D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.769585 0.309644 -0.385646 2 8 0 0.764334 -0.654862 -0.826084 3 8 0 2.683000 0.544774 -1.478499 4 6 0 -0.021993 -1.397080 1.480356 5 1 0 0.540562 -2.073043 2.121099 6 6 0 -0.986235 -1.978197 0.556577 7 1 0 -1.142192 -3.053040 0.588746 8 6 0 -1.496150 0.281729 -0.348416 9 6 0 -2.095009 1.026244 -1.290555 10 1 0 -2.045412 2.103793 -1.326179 11 1 0 -2.671289 0.603998 -2.100958 12 6 0 -0.687767 0.870201 0.752832 13 6 0 -0.800415 2.144764 1.153300 14 1 0 -0.224759 2.572689 1.958497 15 1 0 -1.497213 2.845387 0.717612 16 6 0 0.239995 -0.066946 1.425026 17 1 0 0.961989 0.377688 2.116221 18 6 0 -1.582613 -1.189540 -0.366531 19 1 0 -2.209782 -1.617304 -1.151593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.461091 0.000000 3 O 1.443585 2.355006 0.000000 4 C 3.099133 2.547325 4.454504 0.000000 5 H 3.670350 3.278292 4.939646 1.088093 0.000000 6 C 3.703586 2.593734 4.895937 1.456307 2.188113 7 H 4.553628 3.374588 5.643568 2.189068 2.477935 8 C 3.266066 2.493021 4.337230 2.887204 3.973871 9 C 4.033295 3.349282 4.805882 4.224671 5.309539 10 H 4.319465 3.969250 4.981127 4.922091 6.001413 11 H 4.769728 3.874731 5.390675 4.883533 5.942079 12 C 2.765671 2.631993 4.055466 2.472470 3.470394 13 C 3.512965 3.768860 4.649786 3.641094 4.530425 14 H 3.820182 4.375989 4.937655 4.003598 4.711155 15 H 4.280087 4.444022 5.252609 4.555939 5.505748 16 C 2.400000 2.384967 3.843557 1.356818 2.144594 17 H 2.629864 3.124482 3.988961 2.126581 2.486706 18 C 3.672213 2.450556 4.737063 2.426850 3.387736 19 H 4.487222 3.142867 5.359175 3.429588 4.299140 6 7 8 9 10 6 C 0.000000 7 H 1.086575 0.000000 8 C 2.487226 3.481989 0.000000 9 C 3.697018 4.591317 1.341850 0.000000 10 H 4.618363 5.574557 2.139539 1.079279 0.000000 11 H 4.070581 4.790258 2.134529 1.080344 1.800386 12 C 2.870709 3.952878 1.487457 2.485983 2.772587 13 C 4.170062 5.239533 2.492007 2.983202 2.774800 14 H 4.822426 5.862314 3.490957 4.055326 3.784671 15 H 4.853246 5.910507 2.776466 2.774776 2.242224 16 C 2.431198 3.395079 2.506166 3.744555 4.183817 17 H 3.431948 4.304725 3.482253 4.622985 4.886105 18 C 1.352692 2.139897 1.473918 2.454805 3.461380 19 H 2.131937 2.495970 2.181901 2.649685 3.728815 11 12 13 14 15 11 H 0.000000 12 C 3.485590 0.000000 13 C 4.057626 1.340737 0.000000 14 H 5.132292 2.136930 1.078351 0.000000 15 H 3.787693 2.134902 1.079918 1.798137 0.000000 16 C 4.621505 1.480146 2.459258 2.732812 3.464103 17 H 5.571043 2.196154 2.675040 2.500255 3.754107 18 C 2.722174 2.509233 3.746906 4.626433 4.178911 19 H 2.459363 3.482965 4.631631 5.582922 4.890532 16 17 18 19 16 C 0.000000 17 H 1.093950 0.000000 18 C 2.791378 3.885261 0.000000 19 H 3.878657 4.971794 1.092083 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 1.791204 0.084039 0.035755 2 8 0 0.814194 -0.588779 -0.817213 3 8 0 2.935363 0.433311 -0.772233 4 6 0 -0.514935 -1.731228 1.031324 5 1 0 -0.170710 -2.615397 1.563958 6 6 0 -1.311550 -1.927517 -0.171882 7 1 0 -1.574643 -2.944067 -0.451262 8 6 0 -1.393997 0.532329 -0.530568 9 6 0 -1.702480 1.559088 -1.337516 10 1 0 -1.541775 2.594816 -1.080057 11 1 0 -2.130713 1.431003 -2.321056 12 6 0 -0.786070 0.716739 0.814402 13 6 0 -0.857024 1.862382 1.507253 14 1 0 -0.427733 1.997246 2.487234 15 1 0 -1.373130 2.741552 1.150996 16 6 0 -0.118976 -0.479779 1.374905 17 1 0 0.478536 -0.323552 2.277843 18 6 0 -1.617386 -0.863247 -0.948779 19 1 0 -2.101037 -0.995094 -1.919009 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3630959 0.9199546 0.8211843 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 344.1026843162 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 0.004682 0.005003 -0.015871 Ang= 1.98 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) = 0.346663509770E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-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 0.004590948 -0.021915906 -0.051447137 2 8 0.012328198 0.004233721 -0.003519707 3 8 0.011835487 0.016014851 0.014881918 4 6 -0.000384736 -0.000150511 -0.000998689 5 1 -0.000472766 0.000083768 0.000165095 6 6 -0.001006790 0.001606874 0.000184638 7 1 0.000602349 0.000030790 -0.000557051 8 6 -0.000371023 0.000507049 -0.000183820 9 6 -0.000704111 0.000166122 0.000185372 10 1 -0.000016163 0.000036811 0.000005704 11 1 0.000011283 -0.000004059 -0.000037575 12 6 0.000609009 -0.000250397 0.000308251 13 6 -0.000045317 0.000528321 0.000100850 14 1 0.000074654 0.000099869 0.000026898 15 1 -0.000053070 0.000062165 0.000007528 16 6 -0.016737687 0.003690531 0.036880872 17 1 -0.000231473 0.000349811 0.000088021 18 6 -0.010619541 -0.004762662 0.003926305 19 1 0.000590748 -0.000327147 -0.000017473 ------------------------------------------------------------------- Cartesian Forces: Max 0.051447137 RMS 0.010053854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034650042 RMS 0.003814585 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 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 --- -0.01848 0.00187 0.01082 0.01145 0.01693 Eigenvalues --- 0.01801 0.01917 0.02012 0.02097 0.02383 Eigenvalues --- 0.02430 0.02885 0.04054 0.04468 0.04508 Eigenvalues --- 0.04679 0.05757 0.07620 0.08200 0.08564 Eigenvalues --- 0.08621 0.10122 0.10414 0.10732 0.10823 Eigenvalues --- 0.10919 0.11819 0.12956 0.15658 0.16135 Eigenvalues --- 0.17867 0.26020 0.26235 0.26846 0.26895 Eigenvalues --- 0.26955 0.27744 0.27940 0.28037 0.35715 Eigenvalues --- 0.36459 0.38489 0.40857 0.46356 0.52976 Eigenvalues --- 0.60532 0.66253 0.75373 0.768051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D7 D1 D8 A3 1 0.44994 0.44058 0.42782 0.42422 -0.39208 D38 D32 D33 D36 D37 1 0.10050 -0.09587 -0.09539 0.09105 0.07500 RFO step: Lambda0=2.191994617D-05 Lambda=-3.08752009D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00330210 RMS(Int)= 0.02685963 Iteration 2 RMS(Cart)= 0.00366843 RMS(Int)= 0.02351246 Iteration 3 RMS(Cart)= 0.00512319 RMS(Int)= 0.01881610 Iteration 4 RMS(Cart)= 0.00740796 RMS(Int)= 0.01197908 Iteration 5 RMS(Cart)= 0.00977836 RMS(Int)= 0.00332475 Iteration 6 RMS(Cart)= 0.00290455 RMS(Int)= 0.00086592 Iteration 7 RMS(Cart)= 0.00058748 RMS(Int)= 0.00048673 Iteration 8 RMS(Cart)= 0.00003414 RMS(Int)= 0.00048507 Iteration 9 RMS(Cart)= 0.00000014 RMS(Int)= 0.00048507 Iteration 1 RMS(Cart)= 0.00000538 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000252 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76106 -0.00038 0.00000 -0.00089 -0.00082 2.76024 R2 2.72798 -0.00117 0.00000 -0.00141 -0.00141 2.72657 R3 4.53534 0.03465 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01506 0.00000 0.00000 0.00000 4.63088 R5 2.05620 -0.00020 0.00000 -0.00042 -0.00042 2.05578 R6 2.75202 -0.00103 0.00000 -0.00204 -0.00157 2.75046 R7 2.56401 -0.00055 0.00000 -0.00041 -0.00035 2.56366 R8 2.05333 -0.00013 0.00000 0.00010 0.00010 2.05343 R9 2.55622 -0.00161 0.00000 -0.00211 -0.00170 2.55452 R10 2.53573 0.00032 0.00000 -0.00029 -0.00029 2.53544 R11 2.81089 0.00096 0.00000 0.00070 0.00022 2.81110 R12 2.78530 0.00072 0.00000 0.00182 0.00149 2.78680 R13 2.03954 0.00004 0.00000 -0.00004 -0.00004 2.03951 R14 2.04155 0.00002 0.00000 -0.00005 -0.00005 2.04150 R15 2.53363 0.00070 0.00000 0.00004 0.00004 2.53367 R16 2.79707 0.00009 0.00000 -0.00007 -0.00017 2.79690 R17 2.03779 0.00010 0.00000 0.00013 0.00013 2.03792 R18 2.04075 0.00007 0.00000 0.00021 0.00021 2.04096 R19 2.06727 0.00005 0.00000 0.00034 0.00034 2.06761 R20 2.06374 -0.00020 0.00000 -0.00078 -0.00078 2.06296 A1 1.89088 0.00333 0.00000 -0.00718 -0.00537 1.88551 A2 1.25071 -0.00333 0.00000 0.00698 0.00535 1.25606 A3 3.13363 -0.00129 0.00000 0.00773 0.00719 3.14082 A4 2.41347 0.00222 0.00000 0.02823 0.02594 2.43941 A5 2.05778 -0.00015 0.00000 -0.00040 -0.00022 2.05756 A6 2.13318 0.00019 0.00000 0.00088 0.00109 2.13427 A7 2.08652 -0.00004 0.00000 0.00009 -0.00035 2.08618 A8 2.06120 -0.00023 0.00000 -0.00043 -0.00041 2.06079 A9 2.08535 0.00070 0.00000 0.00099 0.00090 2.08625 A10 2.13372 -0.00044 0.00000 -0.00097 -0.00093 2.13279 A11 2.14463 0.00036 0.00000 0.00033 0.00024 2.14487 A12 2.11652 0.00027 0.00000 0.00290 0.00283 2.11935 A13 2.02182 -0.00062 0.00000 -0.00346 -0.00338 2.01845 A14 2.16111 0.00000 0.00000 -0.00063 -0.00063 2.16047 A15 2.15064 0.00001 0.00000 -0.00011 -0.00011 2.15052 A16 1.97140 -0.00001 0.00000 0.00074 0.00074 1.97214 A17 2.15505 -0.00002 0.00000 -0.00073 -0.00065 2.15439 A18 2.01129 -0.00001 0.00000 -0.00134 -0.00150 2.00979 A19 2.11637 0.00003 0.00000 0.00176 0.00181 2.11818 A20 2.15967 0.00005 0.00000 0.00049 0.00049 2.16016 A21 2.15371 0.00001 0.00000 -0.00073 -0.00073 2.15298 A22 1.96952 -0.00006 0.00000 0.00029 0.00029 1.96981 A23 1.88352 -0.00188 0.00000 -0.02748 -0.02802 1.85550 A24 1.52829 0.00022 0.00000 0.04042 0.04013 1.56842 A25 1.56308 0.00123 0.00000 -0.00533 -0.00462 1.55846 A26 2.11552 0.00012 0.00000 -0.00196 -0.00164 2.11388 A27 2.09454 0.00019 0.00000 0.00398 0.00404 2.09859 A28 2.03006 -0.00016 0.00000 -0.00419 -0.00454 2.02551 A29 1.40295 0.00191 0.00000 0.00657 0.00582 1.40878 A30 1.29567 0.00121 0.00000 -0.01134 -0.01137 1.28430 A31 2.09516 -0.00259 0.00000 -0.00188 -0.00120 2.09396 A32 2.15045 0.00009 0.00000 0.00072 0.00067 2.15111 A33 2.11226 -0.00046 0.00000 -0.00207 -0.00182 2.11044 A34 2.01919 0.00032 0.00000 0.00172 0.00151 2.02070 D1 -2.62305 -0.00035 0.00000 -0.10732 -0.10780 -2.73085 D2 0.51015 -0.00171 0.00000 -0.09916 -0.10022 0.40993 D3 0.73352 0.00013 0.00000 0.07088 0.06959 0.80311 D4 -1.39746 0.00021 0.00000 0.06280 0.06199 -1.33547 D5 2.85484 0.00044 0.00000 0.06793 0.06729 2.92213 D6 2.30559 0.00004 0.00000 0.04455 0.04417 2.34977 D7 0.17462 0.00012 0.00000 0.03647 0.03657 0.21119 D8 -1.85627 0.00035 0.00000 0.04160 0.04187 -1.81439 D9 -1.57159 0.00048 0.00000 0.10594 0.10623 -1.46537 D10 0.67443 -0.00090 0.00000 0.10851 0.10911 0.78354 D11 2.61040 0.00029 0.00000 0.10486 0.10519 2.71559 D12 0.06071 0.00031 0.00000 -0.00723 -0.00720 0.05351 D13 -3.00069 -0.00001 0.00000 -0.00165 -0.00135 -3.00205 D14 3.09030 0.00037 0.00000 -0.00168 -0.00189 3.08842 D15 0.02890 0.00005 0.00000 0.00390 0.00396 0.03287 D16 1.63071 0.00079 0.00000 -0.02582 -0.02527 1.60545 D17 -2.93749 -0.00013 0.00000 0.00540 0.00520 -2.93229 D18 -0.11840 0.00041 0.00000 -0.00324 -0.00331 -0.12171 D19 -1.39386 0.00075 0.00000 -0.03152 -0.03073 -1.42459 D20 0.32112 -0.00017 0.00000 -0.00031 -0.00027 0.32085 D21 3.14022 0.00037 0.00000 -0.00895 -0.00878 3.13144 D22 0.91993 0.00271 0.00000 -0.00083 -0.00150 0.91843 D23 -0.19497 -0.00038 0.00000 0.00894 0.00888 -0.18609 D24 3.00357 0.00073 0.00000 0.00057 0.00029 3.00385 D25 -2.13801 0.00236 0.00000 0.00496 0.00457 -2.13344 D26 3.03027 -0.00072 0.00000 0.01473 0.01495 3.04523 D27 -0.05437 0.00039 0.00000 0.00636 0.00636 -0.04801 D28 -0.00524 0.00013 0.00000 -0.00476 -0.00491 -0.01015 D29 3.12544 0.00012 0.00000 -0.00537 -0.00552 3.11992 D30 -3.12377 -0.00016 0.00000 0.00788 0.00803 -3.11575 D31 0.00691 -0.00017 0.00000 0.00727 0.00741 0.01433 D32 0.36384 -0.00105 0.00000 0.04862 0.04860 0.41245 D33 -2.81063 -0.00133 0.00000 0.03803 0.03829 -2.77234 D34 -2.79965 -0.00076 0.00000 0.03669 0.03643 -2.76322 D35 0.30906 -0.00104 0.00000 0.02610 0.02612 0.33518 D36 1.96469 -0.00240 0.00000 -0.03488 -0.03410 1.93059 D37 3.13237 0.00110 0.00000 -0.03599 -0.03622 3.09615 D38 -0.06337 0.00002 0.00000 -0.02814 -0.02813 -0.09150 D39 -1.15538 -0.00269 0.00000 -0.02312 -0.02208 -1.17747 D40 0.01230 0.00082 0.00000 -0.02424 -0.02421 -0.01191 D41 3.09974 -0.00026 0.00000 -0.01639 -0.01612 3.08362 D42 3.12882 -0.00010 0.00000 -0.00080 -0.00067 3.12816 D43 0.01488 -0.00013 0.00000 -0.00364 -0.00350 0.01137 D44 0.02202 0.00021 0.00000 0.01047 0.01033 0.03235 D45 -3.09193 0.00017 0.00000 0.00763 0.00750 -3.08443 D46 1.42421 -0.00134 0.00000 -0.02282 -0.02364 1.40058 D47 -0.48742 0.00073 0.00000 -0.01540 -0.01555 -0.50297 D48 2.96535 0.00015 0.00000 -0.00849 -0.00887 2.95648 D49 -1.74946 -0.00162 0.00000 -0.03321 -0.03376 -1.78322 D50 2.62210 0.00045 0.00000 -0.02578 -0.02568 2.59641 D51 -0.20832 -0.00013 0.00000 -0.01887 -0.01900 -0.22732 Item Value Threshold Converged? Maximum Force 0.002020 0.000450 NO RMS Force 0.000412 0.000300 NO Maximum Displacement 0.167917 0.001800 NO RMS Displacement 0.032796 0.001200 NO Predicted change in Energy=-1.579230D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.799091 0.264355 -0.391422 2 8 0 0.739724 -0.626635 -0.857681 3 8 0 2.731152 0.455916 -1.476019 4 6 0 -0.004818 -1.384603 1.467690 5 1 0 0.568578 -2.058826 2.100224 6 6 0 -0.980076 -1.968394 0.558581 7 1 0 -1.127297 -3.044578 0.588859 8 6 0 -1.504435 0.289115 -0.345208 9 6 0 -2.085640 1.031343 -1.299906 10 1 0 -2.025538 2.108072 -1.342848 11 1 0 -2.655877 0.607691 -2.113805 12 6 0 -0.698280 0.878342 0.757423 13 6 0 -0.837000 2.143322 1.179580 14 1 0 -0.263935 2.572328 1.986143 15 1 0 -1.552940 2.834381 0.759659 16 6 0 0.247708 -0.052842 1.412073 17 1 0 0.971557 0.399802 2.096381 18 6 0 -1.593286 -1.182883 -0.354812 19 1 0 -2.230052 -1.615012 -1.129109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.460657 0.000000 3 O 1.442838 2.349477 0.000000 4 C 3.070740 2.556600 4.420233 0.000000 5 H 3.622103 3.290846 4.877517 1.087870 0.000000 6 C 3.689369 2.600736 4.877508 1.455478 2.187046 7 H 4.524791 3.380043 5.603999 2.188108 2.476272 8 C 3.303943 2.477393 4.387112 2.887348 3.973707 9 C 4.062604 3.305622 4.854237 4.222108 5.306119 10 H 4.351126 3.919271 5.037207 4.917440 5.995601 11 H 4.788656 3.825116 5.426775 4.881030 5.938473 12 C 2.816680 2.634648 4.114330 2.471090 3.469150 13 C 3.598269 3.782744 4.757231 3.636178 4.525625 14 H 3.903285 4.396365 5.043442 3.999155 4.706770 15 H 4.377914 4.455415 5.385981 4.549485 5.499220 16 C 2.400000 2.392301 3.842838 1.356632 2.144873 17 H 2.625324 3.135890 3.982633 2.129006 2.491437 18 C 3.688369 2.450556 4.758522 2.425991 3.386464 19 H 4.506684 3.141676 5.387266 3.427552 4.296265 6 7 8 9 10 6 C 0.000000 7 H 1.086629 0.000000 8 C 2.487596 3.482560 0.000000 9 C 3.697928 4.593363 1.341696 0.000000 10 H 4.618009 5.575674 2.139028 1.079260 0.000000 11 H 4.072612 4.793748 2.134301 1.080316 1.800790 12 C 2.867551 3.949907 1.487572 2.486117 2.772182 13 C 4.160807 5.229486 2.491693 2.990560 2.788640 14 H 4.813413 5.852130 3.491003 4.060955 3.794860 15 H 4.840997 5.896821 2.775151 2.788641 2.274074 16 C 2.430070 3.393937 2.504991 3.738288 4.174541 17 H 3.432500 4.305992 3.479102 4.613032 4.871249 18 C 1.351792 2.138590 1.474709 2.457319 3.463156 19 H 2.129699 2.492216 2.183281 2.655790 3.734818 11 12 13 14 15 11 H 0.000000 12 C 3.485597 0.000000 13 C 4.063601 1.340759 0.000000 14 H 5.137193 2.137288 1.078422 0.000000 15 H 3.798869 2.134605 1.080030 1.798462 0.000000 16 C 4.615076 1.480055 2.460443 2.735480 3.464683 17 H 5.561220 2.193209 2.674185 2.501692 3.753277 18 C 2.725677 2.507339 3.740317 4.620483 4.169183 19 H 2.468069 3.481686 4.625550 5.577116 4.880883 16 17 18 19 16 C 0.000000 17 H 1.094131 0.000000 18 C 2.790723 3.884799 0.000000 19 H 3.877793 4.971274 1.091669 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 1.806405 0.140959 0.048654 2 8 0 0.832673 -0.514885 -0.820388 3 8 0 2.955946 0.488581 -0.751031 4 6 0 -0.423589 -1.714548 1.055464 5 1 0 -0.028677 -2.567238 1.603574 6 6 0 -1.207188 -1.978769 -0.142274 7 1 0 -1.404806 -3.014219 -0.406003 8 6 0 -1.426521 0.465272 -0.550554 9 6 0 -1.757313 1.458770 -1.389415 10 1 0 -1.641996 2.505866 -1.154695 11 1 0 -2.158874 1.289594 -2.377955 12 6 0 -0.849014 0.706101 0.799023 13 6 0 -1.018677 1.847113 1.482354 14 1 0 -0.612555 2.022898 2.465796 15 1 0 -1.597332 2.680554 1.112219 16 6 0 -0.106516 -0.435635 1.378418 17 1 0 0.473896 -0.222990 2.281205 18 6 0 -1.576121 -0.949851 -0.937609 19 1 0 -2.051436 -1.130096 -1.903699 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3703097 0.9063642 0.8156018 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 343.8185965422 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999704 0.009698 0.005306 -0.021684 Ang= 2.79 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) = 0.344679293890E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-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 0.002326971 -0.020819196 -0.051246848 2 8 0.010969908 0.003843289 -0.002873869 3 8 0.013973042 0.015442739 0.014724056 4 6 -0.000306445 -0.000134452 -0.000459695 5 1 -0.000312721 0.000043282 0.000228280 6 6 -0.000413164 0.000600867 0.000315820 7 1 0.000331545 0.000004110 -0.000301548 8 6 0.000332676 0.000056925 -0.000351612 9 6 -0.000989214 0.000088037 0.000430700 10 1 -0.000006650 0.000003716 0.000010212 11 1 0.000003065 0.000018039 -0.000004827 12 6 0.000116828 -0.000108664 0.000264847 13 6 0.000317440 0.000240753 -0.000228975 14 1 0.000016735 0.000022979 -0.000027545 15 1 0.000018931 -0.000000323 -0.000003095 16 6 -0.015711620 0.004515727 0.036613889 17 1 -0.000145175 0.000065233 0.000127833 18 6 -0.010821779 -0.003713719 0.003024823 19 1 0.000299628 -0.000169340 -0.000242447 ------------------------------------------------------------------- Cartesian Forces: Max 0.051246848 RMS 0.009920831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033967854 RMS 0.003715461 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 57 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 --- -0.01834 0.00153 0.01081 0.01145 0.01689 Eigenvalues --- 0.01795 0.01916 0.01999 0.02096 0.02341 Eigenvalues --- 0.02425 0.02862 0.04024 0.04466 0.04503 Eigenvalues --- 0.04668 0.05754 0.07567 0.08178 0.08564 Eigenvalues --- 0.08620 0.10109 0.10415 0.10733 0.10821 Eigenvalues --- 0.10918 0.11798 0.12952 0.15588 0.16120 Eigenvalues --- 0.17857 0.26017 0.26232 0.26846 0.26895 Eigenvalues --- 0.26954 0.27743 0.27940 0.28037 0.35675 Eigenvalues --- 0.36455 0.38499 0.40859 0.46372 0.52975 Eigenvalues --- 0.60514 0.66289 0.75369 0.768081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D7 D1 D8 A3 1 0.45061 0.44040 0.42878 0.42445 -0.39350 D38 D32 D33 D36 D37 1 0.09848 -0.09310 -0.09270 0.09083 0.07239 RFO step: Lambda0=3.367896232D-07 Lambda=-1.88503770D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00253034 RMS(Int)= 0.02247737 Iteration 2 RMS(Cart)= 0.00031790 RMS(Int)= 0.02216155 Iteration 3 RMS(Cart)= 0.00030822 RMS(Int)= 0.02185526 Iteration 4 RMS(Cart)= 0.00029899 RMS(Int)= 0.02155806 Iteration 5 RMS(Cart)= 0.00029019 RMS(Int)= 0.02126952 Iteration 6 RMS(Cart)= 0.00028178 RMS(Int)= 0.02098927 Iteration 7 RMS(Cart)= 0.00027374 RMS(Int)= 0.02071693 Iteration 8 RMS(Cart)= 0.00010099 RMS(Int)= 0.02061673 New curvilinear step failed, DQL= 5.44D+00 SP=-7.92D-02. ITry= 1 IFail=1 DXMaxC= 2.48D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00227764 RMS(Int)= 0.02024037 Iteration 2 RMS(Cart)= 0.00025607 RMS(Int)= 0.01998617 Iteration 3 RMS(Cart)= 0.00024916 RMS(Int)= 0.01973878 Iteration 4 RMS(Cart)= 0.00024253 RMS(Int)= 0.01949792 Iteration 5 RMS(Cart)= 0.00023618 RMS(Int)= 0.01926332 Iteration 6 RMS(Cart)= 0.00023008 RMS(Int)= 0.01903473 Iteration 7 RMS(Cart)= 0.00022422 RMS(Int)= 0.01881192 Iteration 8 RMS(Cart)= 0.00021860 RMS(Int)= 0.01859466 Iteration 9 RMS(Cart)= 0.00021319 RMS(Int)= 0.01838273 Iteration 10 RMS(Cart)= 0.00020798 RMS(Int)= 0.01817593 Iteration 11 RMS(Cart)= 0.00020297 RMS(Int)= 0.01797408 Iteration 12 RMS(Cart)= 0.00019814 RMS(Int)= 0.01777699 Iteration 13 RMS(Cart)= 0.00019349 RMS(Int)= 0.01758448 Iteration 14 RMS(Cart)= 0.00018901 RMS(Int)= 0.01739640 New curvilinear step failed, DQL= 5.44D+00 SP=-8.53D-02. ITry= 2 IFail=1 DXMaxC= 2.90D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00202453 RMS(Int)= 0.01800044 Iteration 2 RMS(Cart)= 0.00020114 RMS(Int)= 0.01780089 Iteration 3 RMS(Cart)= 0.00019639 RMS(Int)= 0.01760602 Iteration 4 RMS(Cart)= 0.00019181 RMS(Int)= 0.01741568 Iteration 5 RMS(Cart)= 0.00018739 RMS(Int)= 0.01722969 Iteration 6 RMS(Cart)= 0.00018313 RMS(Int)= 0.01704790 Iteration 7 RMS(Cart)= 0.00017901 RMS(Int)= 0.01687017 Iteration 8 RMS(Cart)= 0.00017504 RMS(Int)= 0.01669636 Iteration 9 RMS(Cart)= 0.00017121 RMS(Int)= 0.01652633 Iteration 10 RMS(Cart)= 0.00016750 RMS(Int)= 0.01635996 Iteration 11 RMS(Cart)= 0.00016392 RMS(Int)= 0.01619712 Iteration 12 RMS(Cart)= 0.00016046 RMS(Int)= 0.01603771 Iteration 13 RMS(Cart)= 0.00015710 RMS(Int)= 0.01588160 Iteration 14 RMS(Cart)= 0.00015386 RMS(Int)= 0.01572870 Iteration 15 RMS(Cart)= 0.00015072 RMS(Int)= 0.01557890 Iteration 16 RMS(Cart)= 0.00014767 RMS(Int)= 0.01543210 Iteration 17 RMS(Cart)= 0.00014472 RMS(Int)= 0.01528822 Iteration 18 RMS(Cart)= 0.00014186 RMS(Int)= 0.01514717 Iteration 19 RMS(Cart)= 0.00013909 RMS(Int)= 0.01500885 Iteration 20 RMS(Cart)= 0.00013640 RMS(Int)= 0.01487319 Iteration 21 RMS(Cart)= 0.00013379 RMS(Int)= 0.01474011 Iteration 22 RMS(Cart)= 0.00013125 RMS(Int)= 0.01460953 Iteration 23 RMS(Cart)= 0.00012879 RMS(Int)= 0.01448138 Iteration 24 RMS(Cart)= 0.00012640 RMS(Int)= 0.01435560 Iteration 25 RMS(Cart)= 0.00012408 RMS(Int)= 0.01423211 Iteration 26 RMS(Cart)= 0.00004340 RMS(Int)= 0.01418900 New curvilinear step failed, DQL= 5.44D+00 SP=-9.14D-02. ITry= 3 IFail=1 DXMaxC= 3.31D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00177168 RMS(Int)= 0.01575732 Iteration 2 RMS(Cart)= 0.00015299 RMS(Int)= 0.01560560 Iteration 3 RMS(Cart)= 0.00014988 RMS(Int)= 0.01545694 Iteration 4 RMS(Cart)= 0.00014686 RMS(Int)= 0.01531127 Iteration 5 RMS(Cart)= 0.00014393 RMS(Int)= 0.01516848 Iteration 6 RMS(Cart)= 0.00014109 RMS(Int)= 0.01502850 Iteration 7 RMS(Cart)= 0.00013834 RMS(Int)= 0.01489123 Iteration 8 RMS(Cart)= 0.00013567 RMS(Int)= 0.01475659 Iteration 9 RMS(Cart)= 0.00013308 RMS(Int)= 0.01462451 Iteration 10 RMS(Cart)= 0.00013057 RMS(Int)= 0.01449491 Iteration 11 RMS(Cart)= 0.00012813 RMS(Int)= 0.01436772 Iteration 12 RMS(Cart)= 0.00012576 RMS(Int)= 0.01424288 Iteration 13 RMS(Cart)= 0.00012346 RMS(Int)= 0.01412030 Iteration 14 RMS(Cart)= 0.00012122 RMS(Int)= 0.01399994 Iteration 15 RMS(Cart)= 0.00011904 RMS(Int)= 0.01388173 Iteration 16 RMS(Cart)= 0.00011692 RMS(Int)= 0.01376561 Iteration 17 RMS(Cart)= 0.00011487 RMS(Int)= 0.01365152 Iteration 18 RMS(Cart)= 0.00011286 RMS(Int)= 0.01353942 Iteration 19 RMS(Cart)= 0.00011091 RMS(Int)= 0.01342924 Iteration 20 RMS(Cart)= 0.00010902 RMS(Int)= 0.01332093 Iteration 21 RMS(Cart)= 0.00010717 RMS(Int)= 0.01321445 Iteration 22 RMS(Cart)= 0.00010537 RMS(Int)= 0.01310976 Iteration 23 RMS(Cart)= 0.00010361 RMS(Int)= 0.01300679 Iteration 24 RMS(Cart)= 0.00010190 RMS(Int)= 0.01290552 Iteration 25 RMS(Cart)= 0.00010024 RMS(Int)= 0.01280589 Iteration 26 RMS(Cart)= 0.00009861 RMS(Int)= 0.01270787 Iteration 27 RMS(Cart)= 0.00009703 RMS(Int)= 0.01261141 Iteration 28 RMS(Cart)= 0.00009549 RMS(Int)= 0.01251649 Iteration 29 RMS(Cart)= 0.00009398 RMS(Int)= 0.01242305 Iteration 30 RMS(Cart)= 0.00009251 RMS(Int)= 0.01233107 Iteration 31 RMS(Cart)= 0.00009107 RMS(Int)= 0.01224051 Iteration 32 RMS(Cart)= 0.00008967 RMS(Int)= 0.01215133 Iteration 33 RMS(Cart)= 0.00008830 RMS(Int)= 0.01206352 Iteration 34 RMS(Cart)= 0.00008696 RMS(Int)= 0.01197702 Iteration 35 RMS(Cart)= 0.00008566 RMS(Int)= 0.01189181 Iteration 36 RMS(Cart)= 0.00008438 RMS(Int)= 0.01180787 Iteration 37 RMS(Cart)= 0.00008313 RMS(Int)= 0.01172517 Iteration 38 RMS(Cart)= 0.00008191 RMS(Int)= 0.01164366 Iteration 39 RMS(Cart)= 0.00008072 RMS(Int)= 0.01156334 Iteration 40 RMS(Cart)= 0.00007956 RMS(Int)= 0.01148417 Iteration 41 RMS(Cart)= 0.00007842 RMS(Int)= 0.01140613 Iteration 42 RMS(Cart)= 0.00007730 RMS(Int)= 0.01132920 Iteration 43 RMS(Cart)= 0.00007621 RMS(Int)= 0.01125334 Iteration 44 RMS(Cart)= 0.00007514 RMS(Int)= 0.01117854 Iteration 45 RMS(Cart)= 0.00007410 RMS(Int)= 0.01110477 Iteration 46 RMS(Cart)= 0.00007308 RMS(Int)= 0.01103201 New curvilinear step failed, DQL= 5.44D+00 SP=-9.73D-02. ITry= 4 IFail=1 DXMaxC= 3.68D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00151829 RMS(Int)= 0.01351196 Iteration 2 RMS(Cart)= 0.00011169 RMS(Int)= 0.01340122 Iteration 3 RMS(Cart)= 0.00010976 RMS(Int)= 0.01329239 Iteration 4 RMS(Cart)= 0.00010789 RMS(Int)= 0.01318541 Iteration 5 RMS(Cart)= 0.00010606 RMS(Int)= 0.01308022 Iteration 6 RMS(Cart)= 0.00010429 RMS(Int)= 0.01297679 Iteration 7 RMS(Cart)= 0.00010256 RMS(Int)= 0.01287507 Iteration 8 RMS(Cart)= 0.00010087 RMS(Int)= 0.01277502 Iteration 9 RMS(Cart)= 0.00009922 RMS(Int)= 0.01267659 Iteration 10 RMS(Cart)= 0.00009762 RMS(Int)= 0.01257974 Iteration 11 RMS(Cart)= 0.00009606 RMS(Int)= 0.01248444 Iteration 12 RMS(Cart)= 0.00009453 RMS(Int)= 0.01239064 Iteration 13 RMS(Cart)= 0.00009305 RMS(Int)= 0.01229831 Iteration 14 RMS(Cart)= 0.00009159 RMS(Int)= 0.01220742 Iteration 15 RMS(Cart)= 0.00009018 RMS(Int)= 0.01211793 Iteration 16 RMS(Cart)= 0.00008879 RMS(Int)= 0.01202980 Iteration 17 RMS(Cart)= 0.00008744 RMS(Int)= 0.01194301 Iteration 18 RMS(Cart)= 0.00008612 RMS(Int)= 0.01185752 Iteration 19 RMS(Cart)= 0.00008484 RMS(Int)= 0.01177331 Iteration 20 RMS(Cart)= 0.00008358 RMS(Int)= 0.01169034 Iteration 21 RMS(Cart)= 0.00008235 RMS(Int)= 0.01160859 Iteration 22 RMS(Cart)= 0.00008114 RMS(Int)= 0.01152803 Iteration 23 RMS(Cart)= 0.00007997 RMS(Int)= 0.01144863 Iteration 24 RMS(Cart)= 0.00007882 RMS(Int)= 0.01137037 Iteration 25 RMS(Cart)= 0.00007769 RMS(Int)= 0.01129321 Iteration 26 RMS(Cart)= 0.00007659 RMS(Int)= 0.01121715 Iteration 27 RMS(Cart)= 0.00007552 RMS(Int)= 0.01114215 Iteration 28 RMS(Cart)= 0.00007446 RMS(Int)= 0.01106820 Iteration 29 RMS(Cart)= 0.00007343 RMS(Int)= 0.01099526 Iteration 30 RMS(Cart)= 0.00007242 RMS(Int)= 0.01092332 Iteration 31 RMS(Cart)= 0.00007144 RMS(Int)= 0.01085236 Iteration 32 RMS(Cart)= 0.00007047 RMS(Int)= 0.01078235 Iteration 33 RMS(Cart)= 0.00006952 RMS(Int)= 0.01071328 Iteration 34 RMS(Cart)= 0.00006860 RMS(Int)= 0.01064513 Iteration 35 RMS(Cart)= 0.00006769 RMS(Int)= 0.01057788 Iteration 36 RMS(Cart)= 0.00006680 RMS(Int)= 0.01051150 Iteration 37 RMS(Cart)= 0.00006594 RMS(Int)= 0.01044598 Iteration 38 RMS(Cart)= 0.00006508 RMS(Int)= 0.01038132 Iteration 39 RMS(Cart)= 0.00006424 RMS(Int)= 0.01031748 Iteration 40 RMS(Cart)= 0.00006342 RMS(Int)= 0.01025446 Iteration 41 RMS(Cart)= 0.00006261 RMS(Int)= 0.01019224 Iteration 42 RMS(Cart)= 0.00006182 RMS(Int)= 0.01013080 Iteration 43 RMS(Cart)= 0.00006105 RMS(Int)= 0.01007012 Iteration 44 RMS(Cart)= 0.00006029 RMS(Int)= 0.01001020 Iteration 45 RMS(Cart)= 0.00005954 RMS(Int)= 0.00995101 Iteration 46 RMS(Cart)= 0.00005881 RMS(Int)= 0.00989255 Iteration 47 RMS(Cart)= 0.00005810 RMS(Int)= 0.00983480 Iteration 48 RMS(Cart)= 0.00005739 RMS(Int)= 0.00977775 Iteration 49 RMS(Cart)= 0.00005670 RMS(Int)= 0.00972138 Iteration 50 RMS(Cart)= 0.00005602 RMS(Int)= 0.00966568 Iteration 51 RMS(Cart)= 0.00005536 RMS(Int)= 0.00961065 Iteration 52 RMS(Cart)= 0.00005470 RMS(Int)= 0.00955626 Iteration 53 RMS(Cart)= 0.00005406 RMS(Int)= 0.00950251 Iteration 54 RMS(Cart)= 0.00005343 RMS(Int)= 0.00944938 Iteration 55 RMS(Cart)= 0.00005281 RMS(Int)= 0.00939686 Iteration 56 RMS(Cart)= 0.00005220 RMS(Int)= 0.00934495 Iteration 57 RMS(Cart)= 0.00005160 RMS(Int)= 0.00929363 Iteration 58 RMS(Cart)= 0.00005102 RMS(Int)= 0.00924290 Iteration 59 RMS(Cart)= 0.00005044 RMS(Int)= 0.00919273 Iteration 60 RMS(Cart)= 0.00004987 RMS(Int)= 0.00914313 Iteration 61 RMS(Cart)= 0.00004931 RMS(Int)= 0.00909408 Iteration 62 RMS(Cart)= 0.00004877 RMS(Int)= 0.00904557 Iteration 63 RMS(Cart)= 0.00004823 RMS(Int)= 0.00899760 Iteration 64 RMS(Cart)= 0.00004770 RMS(Int)= 0.00895015 Iteration 65 RMS(Cart)= 0.00004718 RMS(Int)= 0.00890322 Iteration 66 RMS(Cart)= 0.00004666 RMS(Int)= 0.00885679 Iteration 67 RMS(Cart)= 0.00004616 RMS(Int)= 0.00881087 Iteration 68 RMS(Cart)= 0.00004567 RMS(Int)= 0.00876543 Iteration 69 RMS(Cart)= 0.00004518 RMS(Int)= 0.00872048 Iteration 70 RMS(Cart)= 0.00004470 RMS(Int)= 0.00867600 Iteration 71 RMS(Cart)= 0.00004423 RMS(Int)= 0.00863200 Iteration 72 RMS(Cart)= 0.00004376 RMS(Int)= 0.00858845 Iteration 73 RMS(Cart)= 0.00004331 RMS(Int)= 0.00854535 Iteration 74 RMS(Cart)= 0.00004286 RMS(Int)= 0.00850270 Iteration 75 RMS(Cart)= 0.00004241 RMS(Int)= 0.00846049 Iteration 76 RMS(Cart)= 0.00004198 RMS(Int)= 0.00841871 Iteration 77 RMS(Cart)= 0.00004155 RMS(Int)= 0.00837736 Iteration 78 RMS(Cart)= 0.00004113 RMS(Int)= 0.00833642 Iteration 79 RMS(Cart)= 0.00004071 RMS(Int)= 0.00829590 Iteration 80 RMS(Cart)= 0.00004030 RMS(Int)= 0.00825578 Iteration 81 RMS(Cart)= 0.00003990 RMS(Int)= 0.00821606 Iteration 82 RMS(Cart)= 0.00003950 RMS(Int)= 0.00817674 Iteration 83 RMS(Cart)= 0.00003911 RMS(Int)= 0.00813780 Iteration 84 RMS(Cart)= 0.00003873 RMS(Int)= 0.00809924 Iteration 85 RMS(Cart)= 0.00003835 RMS(Int)= 0.00806106 Iteration 86 RMS(Cart)= 0.00003797 RMS(Int)= 0.00802325 Iteration 87 RMS(Cart)= 0.00003761 RMS(Int)= 0.00798581 Iteration 88 RMS(Cart)= 0.00003724 RMS(Int)= 0.00794873 Iteration 89 RMS(Cart)= 0.00003689 RMS(Int)= 0.00791199 Iteration 90 RMS(Cart)= 0.00001215 RMS(Int)= 0.00789991 New curvilinear step failed, DQL= 5.44D+00 SP=-1.03D-01. ITry= 5 IFail=1 DXMaxC= 4.04D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00126546 RMS(Int)= 0.01126449 Iteration 2 RMS(Cart)= 0.00007717 RMS(Int)= 0.01118800 Iteration 3 RMS(Cart)= 0.00007608 RMS(Int)= 0.01111260 Iteration 4 RMS(Cart)= 0.00007501 RMS(Int)= 0.01103825 Iteration 5 RMS(Cart)= 0.00007396 RMS(Int)= 0.01096494 Iteration 6 RMS(Cart)= 0.00007293 RMS(Int)= 0.01089264 Iteration 7 RMS(Cart)= 0.00007193 RMS(Int)= 0.01082134 Iteration 8 RMS(Cart)= 0.00007094 RMS(Int)= 0.01075100 Iteration 9 RMS(Cart)= 0.00006998 RMS(Int)= 0.01068162 Iteration 10 RMS(Cart)= 0.00006904 RMS(Int)= 0.01061316 Iteration 11 RMS(Cart)= 0.00006812 RMS(Int)= 0.01054562 Iteration 12 RMS(Cart)= 0.00006721 RMS(Int)= 0.01047896 Iteration 13 RMS(Cart)= 0.00006632 RMS(Int)= 0.01041319 Iteration 14 RMS(Cart)= 0.00006545 RMS(Int)= 0.01034827 Iteration 15 RMS(Cart)= 0.00006461 RMS(Int)= 0.01028420 Iteration 16 RMS(Cart)= 0.00006377 RMS(Int)= 0.01022094 Iteration 17 RMS(Cart)= 0.00006296 RMS(Int)= 0.01015850 Iteration 18 RMS(Cart)= 0.00006215 RMS(Int)= 0.01009684 Iteration 19 RMS(Cart)= 0.00006137 RMS(Int)= 0.01003596 Iteration 20 RMS(Cart)= 0.00006060 RMS(Int)= 0.00997584 Iteration 21 RMS(Cart)= 0.00005985 RMS(Int)= 0.00991647 Iteration 22 RMS(Cart)= 0.00005910 RMS(Int)= 0.00985783 Iteration 23 RMS(Cart)= 0.00005838 RMS(Int)= 0.00979991 Iteration 24 RMS(Cart)= 0.00005767 RMS(Int)= 0.00974269 Iteration 25 RMS(Cart)= 0.00005697 RMS(Int)= 0.00968617 Iteration 26 RMS(Cart)= 0.00005628 RMS(Int)= 0.00963032 Iteration 27 RMS(Cart)= 0.00005561 RMS(Int)= 0.00957514 Iteration 28 RMS(Cart)= 0.00005494 RMS(Int)= 0.00952062 Iteration 29 RMS(Cart)= 0.00005429 RMS(Int)= 0.00946673 Iteration 30 RMS(Cart)= 0.00005366 RMS(Int)= 0.00941348 Iteration 31 RMS(Cart)= 0.00005303 RMS(Int)= 0.00936085 Iteration 32 RMS(Cart)= 0.00005242 RMS(Int)= 0.00930882 Iteration 33 RMS(Cart)= 0.00005181 RMS(Int)= 0.00925740 Iteration 34 RMS(Cart)= 0.00005122 RMS(Int)= 0.00920656 Iteration 35 RMS(Cart)= 0.00005063 RMS(Int)= 0.00915630 Iteration 36 RMS(Cart)= 0.00005006 RMS(Int)= 0.00910660 Iteration 37 RMS(Cart)= 0.00004950 RMS(Int)= 0.00905746 Iteration 38 RMS(Cart)= 0.00004894 RMS(Int)= 0.00900887 Iteration 39 RMS(Cart)= 0.00004840 RMS(Int)= 0.00896082 Iteration 40 RMS(Cart)= 0.00004787 RMS(Int)= 0.00891330 Iteration 41 RMS(Cart)= 0.00004734 RMS(Int)= 0.00886629 Iteration 42 RMS(Cart)= 0.00004682 RMS(Int)= 0.00881980 Iteration 43 RMS(Cart)= 0.00004632 RMS(Int)= 0.00877381 Iteration 44 RMS(Cart)= 0.00004582 RMS(Int)= 0.00872832 Iteration 45 RMS(Cart)= 0.00004532 RMS(Int)= 0.00868331 Iteration 46 RMS(Cart)= 0.00004484 RMS(Int)= 0.00863878 Iteration 47 RMS(Cart)= 0.00004436 RMS(Int)= 0.00859473 Iteration 48 RMS(Cart)= 0.00004390 RMS(Int)= 0.00855113 Iteration 49 RMS(Cart)= 0.00004344 RMS(Int)= 0.00850799 Iteration 50 RMS(Cart)= 0.00004298 RMS(Int)= 0.00846530 Iteration 51 RMS(Cart)= 0.00004254 RMS(Int)= 0.00842306 Iteration 52 RMS(Cart)= 0.00004210 RMS(Int)= 0.00838124 Iteration 53 RMS(Cart)= 0.00004167 RMS(Int)= 0.00833986 Iteration 54 RMS(Cart)= 0.00004124 RMS(Int)= 0.00829889 Iteration 55 RMS(Cart)= 0.00004082 RMS(Int)= 0.00825834 Iteration 56 RMS(Cart)= 0.00004041 RMS(Int)= 0.00821820 Iteration 57 RMS(Cart)= 0.00004001 RMS(Int)= 0.00817846 Iteration 58 RMS(Cart)= 0.00003961 RMS(Int)= 0.00813911 Iteration 59 RMS(Cart)= 0.00003921 RMS(Int)= 0.00810015 Iteration 60 RMS(Cart)= 0.00003883 RMS(Int)= 0.00806158 Iteration 61 RMS(Cart)= 0.00003844 RMS(Int)= 0.00802339 Iteration 62 RMS(Cart)= 0.00003807 RMS(Int)= 0.00798557 Iteration 63 RMS(Cart)= 0.00003770 RMS(Int)= 0.00794811 Iteration 64 RMS(Cart)= 0.00003733 RMS(Int)= 0.00791102 Iteration 65 RMS(Cart)= 0.00003697 RMS(Int)= 0.00787428 Iteration 66 RMS(Cart)= 0.00003662 RMS(Int)= 0.00783789 Iteration 67 RMS(Cart)= 0.00003627 RMS(Int)= 0.00780185 Iteration 68 RMS(Cart)= 0.00003593 RMS(Int)= 0.00776615 Iteration 69 RMS(Cart)= 0.00003559 RMS(Int)= 0.00773078 Iteration 70 RMS(Cart)= 0.00003525 RMS(Int)= 0.00769575 Iteration 71 RMS(Cart)= 0.00003493 RMS(Int)= 0.00766104 Iteration 72 RMS(Cart)= 0.00003460 RMS(Int)= 0.00762666 Iteration 73 RMS(Cart)= 0.00003428 RMS(Int)= 0.00759259 Iteration 74 RMS(Cart)= 0.00003397 RMS(Int)= 0.00755883 Iteration 75 RMS(Cart)= 0.00003365 RMS(Int)= 0.00752538 Iteration 76 RMS(Cart)= 0.00003335 RMS(Int)= 0.00749224 Iteration 77 RMS(Cart)= 0.00003305 RMS(Int)= 0.00745940 Iteration 78 RMS(Cart)= 0.00003275 RMS(Int)= 0.00742685 Iteration 79 RMS(Cart)= 0.00003245 RMS(Int)= 0.00739459 Iteration 80 RMS(Cart)= 0.00003216 RMS(Int)= 0.00736262 Iteration 81 RMS(Cart)= 0.00003188 RMS(Int)= 0.00733093 Iteration 82 RMS(Cart)= 0.00003159 RMS(Int)= 0.00729953 Iteration 83 RMS(Cart)= 0.00003132 RMS(Int)= 0.00726840 Iteration 84 RMS(Cart)= 0.00003104 RMS(Int)= 0.00723754 Iteration 85 RMS(Cart)= 0.00003077 RMS(Int)= 0.00720695 Iteration 86 RMS(Cart)= 0.00003050 RMS(Int)= 0.00717663 Iteration 87 RMS(Cart)= 0.00003024 RMS(Int)= 0.00714657 Iteration 88 RMS(Cart)= 0.00002998 RMS(Int)= 0.00711676 Iteration 89 RMS(Cart)= 0.00002972 RMS(Int)= 0.00708721 Iteration 90 RMS(Cart)= 0.00002947 RMS(Int)= 0.00705792 Iteration 91 RMS(Cart)= 0.00002922 RMS(Int)= 0.00702887 Iteration 92 RMS(Cart)= 0.00002897 RMS(Int)= 0.00700006 Iteration 93 RMS(Cart)= 0.00002873 RMS(Int)= 0.00697150 Iteration 94 RMS(Cart)= 0.00002849 RMS(Int)= 0.00694318 Iteration 95 RMS(Cart)= 0.00002825 RMS(Int)= 0.00691509 Iteration 96 RMS(Cart)= 0.00002801 RMS(Int)= 0.00688724 Iteration 97 RMS(Cart)= 0.00002778 RMS(Int)= 0.00685961 Iteration 98 RMS(Cart)= 0.00002755 RMS(Int)= 0.00683222 Iteration 99 RMS(Cart)= 0.00002733 RMS(Int)= 0.00680504 Iteration100 RMS(Cart)= 0.00002710 RMS(Int)= 0.00677809 New curvilinear step not converged. ITry= 6 IFail=1 DXMaxC= 3.26D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00101228 RMS(Int)= 0.00901491 Iteration 2 RMS(Cart)= 0.00004946 RMS(Int)= 0.00896589 Iteration 3 RMS(Cart)= 0.00004890 RMS(Int)= 0.00891743 Iteration 4 RMS(Cart)= 0.00004835 RMS(Int)= 0.00886951 Iteration 5 RMS(Cart)= 0.00004781 RMS(Int)= 0.00882213 Iteration 6 RMS(Cart)= 0.00004728 RMS(Int)= 0.00877528 Iteration 7 RMS(Cart)= 0.00004675 RMS(Int)= 0.00872894 Iteration 8 RMS(Cart)= 0.00004624 RMS(Int)= 0.00868311 Iteration 9 RMS(Cart)= 0.00004573 RMS(Int)= 0.00863777 Iteration 10 RMS(Cart)= 0.00004524 RMS(Int)= 0.00859293 Iteration 11 RMS(Cart)= 0.00004475 RMS(Int)= 0.00854858 Iteration 12 RMS(Cart)= 0.00004427 RMS(Int)= 0.00850470 Iteration 13 RMS(Cart)= 0.00004379 RMS(Int)= 0.00846128 Iteration 14 RMS(Cart)= 0.00004333 RMS(Int)= 0.00841833 Iteration 15 RMS(Cart)= 0.00004287 RMS(Int)= 0.00837582 Iteration 16 RMS(Cart)= 0.00004242 RMS(Int)= 0.00833377 Iteration 17 RMS(Cart)= 0.00004198 RMS(Int)= 0.00829215 Iteration 18 RMS(Cart)= 0.00004154 RMS(Int)= 0.00825096 Iteration 19 RMS(Cart)= 0.00004111 RMS(Int)= 0.00821019 Iteration 20 RMS(Cart)= 0.00004069 RMS(Int)= 0.00816985 Iteration 21 RMS(Cart)= 0.00004028 RMS(Int)= 0.00812991 Iteration 22 RMS(Cart)= 0.00003987 RMS(Int)= 0.00809038 Iteration 23 RMS(Cart)= 0.00003946 RMS(Int)= 0.00805125 Iteration 24 RMS(Cart)= 0.00003907 RMS(Int)= 0.00801250 Iteration 25 RMS(Cart)= 0.00003868 RMS(Int)= 0.00797415 Iteration 26 RMS(Cart)= 0.00003829 RMS(Int)= 0.00793617 Iteration 27 RMS(Cart)= 0.00003791 RMS(Int)= 0.00789857 Iteration 28 RMS(Cart)= 0.00003754 RMS(Int)= 0.00786134 Iteration 29 RMS(Cart)= 0.00003717 RMS(Int)= 0.00782447 Iteration 30 RMS(Cart)= 0.00003681 RMS(Int)= 0.00778796 Iteration 31 RMS(Cart)= 0.00003646 RMS(Int)= 0.00775180 Iteration 32 RMS(Cart)= 0.00003610 RMS(Int)= 0.00771599 Iteration 33 RMS(Cart)= 0.00003576 RMS(Int)= 0.00768052 Iteration 34 RMS(Cart)= 0.00003542 RMS(Int)= 0.00764538 Iteration 35 RMS(Cart)= 0.00003508 RMS(Int)= 0.00761058 Iteration 36 RMS(Cart)= 0.00003475 RMS(Int)= 0.00757611 Iteration 37 RMS(Cart)= 0.00003443 RMS(Int)= 0.00754196 Iteration 38 RMS(Cart)= 0.00003410 RMS(Int)= 0.00750813 Iteration 39 RMS(Cart)= 0.00003379 RMS(Int)= 0.00747461 Iteration 40 RMS(Cart)= 0.00003347 RMS(Int)= 0.00744140 Iteration 41 RMS(Cart)= 0.00003317 RMS(Int)= 0.00740849 Iteration 42 RMS(Cart)= 0.00003286 RMS(Int)= 0.00737589 Iteration 43 RMS(Cart)= 0.00003256 RMS(Int)= 0.00734358 Iteration 44 RMS(Cart)= 0.00003227 RMS(Int)= 0.00731156 Iteration 45 RMS(Cart)= 0.00003198 RMS(Int)= 0.00727984 Iteration 46 RMS(Cart)= 0.00003169 RMS(Int)= 0.00724839 Iteration 47 RMS(Cart)= 0.00003141 RMS(Int)= 0.00721723 Iteration 48 RMS(Cart)= 0.00003113 RMS(Int)= 0.00718634 Iteration 49 RMS(Cart)= 0.00003085 RMS(Int)= 0.00715573 Iteration 50 RMS(Cart)= 0.00003058 RMS(Int)= 0.00712538 Iteration 51 RMS(Cart)= 0.00003031 RMS(Int)= 0.00709530 Iteration 52 RMS(Cart)= 0.00003005 RMS(Int)= 0.00706548 Iteration 53 RMS(Cart)= 0.00002979 RMS(Int)= 0.00703592 Iteration 54 RMS(Cart)= 0.00002953 RMS(Int)= 0.00700662 Iteration 55 RMS(Cart)= 0.00002927 RMS(Int)= 0.00697757 Iteration 56 RMS(Cart)= 0.00002902 RMS(Int)= 0.00694876 Iteration 57 RMS(Cart)= 0.00002878 RMS(Int)= 0.00692020 Iteration 58 RMS(Cart)= 0.00002853 RMS(Int)= 0.00689188 Iteration 59 RMS(Cart)= 0.00002829 RMS(Int)= 0.00686381 Iteration 60 RMS(Cart)= 0.00002805 RMS(Int)= 0.00683596 Iteration 61 RMS(Cart)= 0.00002782 RMS(Int)= 0.00680835 Iteration 62 RMS(Cart)= 0.00002759 RMS(Int)= 0.00678097 Iteration 63 RMS(Cart)= 0.00002736 RMS(Int)= 0.00675382 Iteration 64 RMS(Cart)= 0.00002713 RMS(Int)= 0.00672688 Iteration 65 RMS(Cart)= 0.00002691 RMS(Int)= 0.00670018 Iteration 66 RMS(Cart)= 0.00002669 RMS(Int)= 0.00667368 Iteration 67 RMS(Cart)= 0.00002647 RMS(Int)= 0.00664741 Iteration 68 RMS(Cart)= 0.00002625 RMS(Int)= 0.00662135 Iteration 69 RMS(Cart)= 0.00002604 RMS(Int)= 0.00659549 Iteration 70 RMS(Cart)= 0.00002583 RMS(Int)= 0.00656985 Iteration 71 RMS(Cart)= 0.00002563 RMS(Int)= 0.00654441 Iteration 72 RMS(Cart)= 0.00002542 RMS(Int)= 0.00651917 Iteration 73 RMS(Cart)= 0.00002522 RMS(Int)= 0.00649414 Iteration 74 RMS(Cart)= 0.00002502 RMS(Int)= 0.00646930 Iteration 75 RMS(Cart)= 0.00002482 RMS(Int)= 0.00644465 Iteration 76 RMS(Cart)= 0.00002463 RMS(Int)= 0.00642020 Iteration 77 RMS(Cart)= 0.00002443 RMS(Int)= 0.00639594 Iteration 78 RMS(Cart)= 0.00002424 RMS(Int)= 0.00637187 Iteration 79 RMS(Cart)= 0.00002406 RMS(Int)= 0.00634798 Iteration 80 RMS(Cart)= 0.00002387 RMS(Int)= 0.00632428 Iteration 81 RMS(Cart)= 0.00002369 RMS(Int)= 0.00630076 Iteration 82 RMS(Cart)= 0.00002351 RMS(Int)= 0.00627742 Iteration 83 RMS(Cart)= 0.00002333 RMS(Int)= 0.00625426 Iteration 84 RMS(Cart)= 0.00002315 RMS(Int)= 0.00623127 Iteration 85 RMS(Cart)= 0.00002297 RMS(Int)= 0.00620846 Iteration 86 RMS(Cart)= 0.00002280 RMS(Int)= 0.00618582 Iteration 87 RMS(Cart)= 0.00002263 RMS(Int)= 0.00616335 Iteration 88 RMS(Cart)= 0.00002246 RMS(Int)= 0.00614104 Iteration 89 RMS(Cart)= 0.00002229 RMS(Int)= 0.00611890 Iteration 90 RMS(Cart)= 0.00002213 RMS(Int)= 0.00609693 Iteration 91 RMS(Cart)= 0.00002196 RMS(Int)= 0.00607512 Iteration 92 RMS(Cart)= 0.00002180 RMS(Int)= 0.00605346 Iteration 93 RMS(Cart)= 0.00002164 RMS(Int)= 0.00603197 Iteration 94 RMS(Cart)= 0.00002148 RMS(Int)= 0.00601063 Iteration 95 RMS(Cart)= 0.00002133 RMS(Int)= 0.00598945 Iteration 96 RMS(Cart)= 0.00002117 RMS(Int)= 0.00596842 Iteration 97 RMS(Cart)= 0.00002102 RMS(Int)= 0.00594754 Iteration 98 RMS(Cart)= 0.00002087 RMS(Int)= 0.00592681 Iteration 99 RMS(Cart)= 0.00002072 RMS(Int)= 0.00590623 Iteration100 RMS(Cart)= 0.00002057 RMS(Int)= 0.00588580 New curvilinear step not converged. ITry= 7 IFail=1 DXMaxC= 2.35D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00136498 RMS(Int)= 0.00614781 Iteration 2 RMS(Cart)= 0.00181228 RMS(Int)= 0.00431164 Iteration 3 RMS(Cart)= 0.00235555 RMS(Int)= 0.00193397 Iteration 4 RMS(Cart)= 0.00202250 RMS(Int)= 0.00008515 Iteration 5 RMS(Cart)= 0.00001289 RMS(Int)= 0.00003652 Iteration 6 RMS(Cart)= 0.00000015 RMS(Int)= 0.00003650 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000012 ITry= 8 IFail=0 DXMaxC= 4.27D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76024 0.00054 0.00000 0.00311 0.00094 2.76118 R2 2.72657 0.00001 0.00000 0.00210 0.00063 2.72720 R3 4.53534 0.03397 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01452 0.00000 0.00000 0.00000 4.63088 R5 2.05578 -0.00006 0.00000 -0.00030 -0.00009 2.05569 R6 2.75046 -0.00048 0.00000 0.00137 0.00045 2.75091 R7 2.56366 -0.00029 0.00000 0.00076 0.00023 2.56390 R8 2.05343 -0.00006 0.00000 0.00010 0.00003 2.05346 R9 2.55452 -0.00031 0.00000 0.00222 0.00070 2.55522 R10 2.53544 0.00018 0.00000 -0.00020 -0.00006 2.53538 R11 2.81110 0.00083 0.00000 -0.00414 -0.00129 2.80982 R12 2.78680 0.00017 0.00000 -0.00198 -0.00062 2.78617 R13 2.03951 0.00000 0.00000 -0.00007 -0.00002 2.03948 R14 2.04150 -0.00001 0.00000 -0.00021 -0.00006 2.04144 R15 2.53367 0.00013 0.00000 -0.00034 -0.00010 2.53356 R16 2.79690 0.00008 0.00000 0.00029 0.00008 2.79698 R17 2.03792 0.00000 0.00000 -0.00020 -0.00006 2.03786 R18 2.04096 -0.00001 0.00000 0.00001 0.00000 2.04096 R19 2.06761 0.00001 0.00000 0.00006 0.00002 2.06763 R20 2.06296 0.00006 0.00000 -0.00028 -0.00008 2.06287 A1 1.88551 0.00369 0.00000 0.00362 0.00121 1.88672 A2 1.25606 -0.00369 0.00000 -0.00357 -0.00119 1.25487 A3 3.14082 -0.00004 0.00000 0.00238 0.00067 3.14149 A4 2.43941 0.00246 0.00000 0.02878 0.00849 2.44790 A5 2.05756 -0.00001 0.00000 0.00167 0.00052 2.05807 A6 2.13427 0.00018 0.00000 0.00203 0.00063 2.13490 A7 2.08618 -0.00016 0.00000 -0.00312 -0.00097 2.08521 A8 2.06079 -0.00018 0.00000 -0.00112 -0.00033 2.06046 A9 2.08625 0.00054 0.00000 0.00202 0.00060 2.08685 A10 2.13279 -0.00032 0.00000 -0.00140 -0.00042 2.13237 A11 2.14487 0.00032 0.00000 0.00071 0.00021 2.14508 A12 2.11935 0.00012 0.00000 0.00193 0.00057 2.11992 A13 2.01845 -0.00042 0.00000 -0.00283 -0.00084 2.01761 A14 2.16047 -0.00002 0.00000 -0.00080 -0.00024 2.16024 A15 2.15052 0.00003 0.00000 0.00014 0.00004 2.15056 A16 1.97214 -0.00001 0.00000 0.00066 0.00020 1.97234 A17 2.15439 -0.00006 0.00000 -0.00211 -0.00063 2.15376 A18 2.00979 0.00022 0.00000 0.00347 0.00104 2.01082 A19 2.11818 -0.00017 0.00000 -0.00159 -0.00048 2.11770 A20 2.16016 0.00002 0.00000 0.00057 0.00017 2.16033 A21 2.15298 -0.00001 0.00000 -0.00071 -0.00021 2.15277 A22 1.96981 -0.00001 0.00000 0.00022 0.00007 1.96987 A23 1.85550 -0.00123 0.00000 -0.02164 -0.00653 1.84897 A24 1.56842 -0.00034 0.00000 0.03594 0.01076 1.57918 A25 1.55846 0.00111 0.00000 -0.00629 -0.00183 1.55663 A26 2.11388 0.00013 0.00000 -0.00197 -0.00057 2.11332 A27 2.09859 0.00001 0.00000 0.00508 0.00153 2.10012 A28 2.02551 0.00003 0.00000 -0.00558 -0.00170 2.02381 A29 1.40878 0.00183 0.00000 -0.00012 -0.00010 1.40868 A30 1.28430 0.00088 0.00000 -0.00578 -0.00173 1.28257 A31 2.09396 -0.00226 0.00000 -0.00403 -0.00116 2.09280 A32 2.15111 -0.00002 0.00000 0.00053 0.00016 2.15127 A33 2.11044 -0.00028 0.00000 0.00010 0.00005 2.11049 A34 2.02070 0.00027 0.00000 -0.00014 -0.00006 2.02063 D1 -2.73085 -0.00097 0.00000 -0.09007 -0.02706 -2.75790 D2 0.40993 -0.00101 0.00000 -0.08757 -0.02635 0.38358 D3 0.80311 0.00022 0.00000 0.06430 0.01918 0.82228 D4 -1.33547 0.00043 0.00000 0.05793 0.01729 -1.31818 D5 2.92213 0.00040 0.00000 0.06399 0.01913 2.94127 D6 2.34977 -0.00011 0.00000 0.04706 0.01409 2.36386 D7 0.21119 0.00009 0.00000 0.04070 0.01221 0.22340 D8 -1.81439 0.00007 0.00000 0.04676 0.01405 -1.80034 D9 -1.46537 0.00036 0.00000 0.09038 0.02714 -1.43822 D10 0.78354 -0.00099 0.00000 0.09363 0.02815 0.81169 D11 2.71559 -0.00002 0.00000 0.09094 0.02732 2.74290 D12 0.05351 0.00041 0.00000 -0.01928 -0.00578 0.04772 D13 -3.00205 0.00001 0.00000 -0.01285 -0.00383 -3.00588 D14 3.08842 0.00043 0.00000 -0.01322 -0.00398 3.08444 D15 0.03287 0.00002 0.00000 -0.00679 -0.00203 0.03083 D16 1.60545 0.00094 0.00000 -0.01777 -0.00529 1.60016 D17 -2.93229 -0.00024 0.00000 0.01148 0.00343 -2.92887 D18 -0.12171 0.00036 0.00000 0.00171 0.00051 -0.12120 D19 -1.42459 0.00093 0.00000 -0.02406 -0.00716 -1.43176 D20 0.32085 -0.00025 0.00000 0.00519 0.00156 0.32241 D21 3.13144 0.00036 0.00000 -0.00458 -0.00136 3.13007 D22 0.91843 0.00238 0.00000 0.00083 0.00020 0.91863 D23 -0.18609 -0.00028 0.00000 0.00872 0.00261 -0.18348 D24 3.00385 0.00077 0.00000 -0.00397 -0.00121 3.00264 D25 -2.13344 0.00194 0.00000 0.00751 0.00223 -2.13121 D26 3.04523 -0.00071 0.00000 0.01540 0.00463 3.04986 D27 -0.04801 0.00033 0.00000 0.00271 0.00081 -0.04720 D28 -0.01015 0.00020 0.00000 -0.00170 -0.00052 -0.01067 D29 3.11992 0.00021 0.00000 -0.00147 -0.00045 3.11947 D30 -3.11575 -0.00022 0.00000 0.00498 0.00150 -3.11424 D31 0.01433 -0.00022 0.00000 0.00520 0.00157 0.01590 D32 0.41245 -0.00119 0.00000 0.02109 0.00633 0.41878 D33 -2.77234 -0.00139 0.00000 0.01485 0.00448 -2.76786 D34 -2.76322 -0.00078 0.00000 0.01486 0.00444 -2.75878 D35 0.33518 -0.00098 0.00000 0.00862 0.00259 0.33777 D36 1.93059 -0.00205 0.00000 -0.01038 -0.00305 1.92754 D37 3.09615 0.00115 0.00000 -0.01572 -0.00473 3.09142 D38 -0.09150 0.00014 0.00000 -0.00363 -0.00109 -0.09259 D39 -1.17747 -0.00246 0.00000 -0.00423 -0.00119 -1.17866 D40 -0.01191 0.00074 0.00000 -0.00957 -0.00287 -0.01477 D41 3.08362 -0.00027 0.00000 0.00253 0.00078 3.08440 D42 3.12816 -0.00007 0.00000 0.00172 0.00053 3.12868 D43 0.01137 -0.00011 0.00000 -0.00258 -0.00076 0.01061 D44 0.03235 0.00013 0.00000 0.00821 0.00245 0.03480 D45 -3.08443 0.00009 0.00000 0.00391 0.00116 -3.08327 D46 1.40058 -0.00094 0.00000 -0.01078 -0.00330 1.39728 D47 -0.50297 0.00071 0.00000 -0.00763 -0.00230 -0.50527 D48 2.95648 0.00013 0.00000 -0.00016 -0.00008 2.95640 D49 -1.78322 -0.00113 0.00000 -0.01689 -0.00511 -1.78833 D50 2.59641 0.00052 0.00000 -0.01375 -0.00412 2.59230 D51 -0.22732 -0.00006 0.00000 -0.00627 -0.00189 -0.22921 Item Value Threshold Converged? Maximum Force 0.000711 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.042724 0.001800 NO RMS Displacement 0.007567 0.001200 NO Predicted change in Energy=-4.862450D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.809383 0.251873 -0.389874 2 8 0 0.735054 -0.618715 -0.861962 3 8 0 2.747468 0.433308 -1.471457 4 6 0 -0.001242 -1.381901 1.465260 5 1 0 0.572787 -2.055276 2.098043 6 6 0 -0.977653 -1.966291 0.557394 7 1 0 -1.120949 -3.043089 0.585151 8 6 0 -1.507709 0.290800 -0.344478 9 6 0 -2.088641 1.032873 -1.299418 10 1 0 -2.027785 2.109536 -1.342688 11 1 0 -2.659303 0.609205 -2.112965 12 6 0 -0.700808 0.879508 0.756966 13 6 0 -0.843469 2.142830 1.182589 14 1 0 -0.269691 2.572472 1.988264 15 1 0 -1.562965 2.832052 0.765732 16 6 0 0.249214 -0.049662 1.408722 17 1 0 0.972390 0.406022 2.091740 18 6 0 -1.595345 -1.180943 -0.353664 19 1 0 -2.232101 -1.613706 -1.127552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.461155 0.000000 3 O 1.443172 2.351180 0.000000 4 C 3.064164 2.557449 4.413015 0.000000 5 H 3.611348 3.294187 4.864526 1.087822 0.000000 6 C 3.685802 2.600749 4.873483 1.455717 2.187551 7 H 4.516004 3.378827 5.592819 2.188123 2.476562 8 C 3.317631 2.474872 4.404194 2.888343 3.974726 9 C 4.078214 3.300358 4.876170 4.222774 5.306845 10 H 4.368367 3.912509 5.062546 4.917477 5.995604 11 H 4.802696 3.820270 5.447537 4.881956 5.939568 12 C 2.830235 2.631977 4.129840 2.470839 3.468933 13 C 3.617456 3.781277 4.781345 3.634967 4.524150 14 H 3.919601 4.395108 5.064478 3.997832 4.705090 15 H 4.400623 4.453995 5.416532 4.548155 5.497496 16 C 2.400000 2.390788 3.843171 1.356756 2.145309 17 H 2.623496 3.135406 3.980957 2.130048 2.493534 18 C 3.694110 2.450556 4.766056 2.426940 3.387643 19 H 4.512000 3.140788 5.394872 3.428286 4.297307 6 7 8 9 10 6 C 0.000000 7 H 1.086645 0.000000 8 C 2.487729 3.482615 0.000000 9 C 3.698247 4.593636 1.341665 0.000000 10 H 4.617949 5.575702 2.138855 1.079249 0.000000 11 H 4.073322 4.794332 2.134268 1.080282 1.800870 12 C 2.866190 3.948773 1.486891 2.485621 2.771711 13 C 4.158576 5.227589 2.490615 2.990454 2.789397 14 H 4.811337 5.850460 3.490043 4.060516 3.794792 15 H 4.838397 5.894511 2.773730 2.788946 2.276735 16 C 2.429697 3.393556 2.505275 3.737843 4.173382 17 H 3.432893 4.306767 3.478408 4.611160 4.868090 18 C 1.352162 2.138695 1.474378 2.457391 3.463008 19 H 2.130024 2.492217 2.182909 2.656031 3.735044 11 12 13 14 15 11 H 0.000000 12 C 3.485007 0.000000 13 C 4.063242 1.340705 0.000000 14 H 5.136608 2.137307 1.078390 0.000000 15 H 3.798671 2.134436 1.080032 1.798478 0.000000 16 C 4.614744 1.480096 2.460104 2.735090 3.464347 17 H 5.559678 2.192123 2.672153 2.499395 3.751258 18 C 2.726129 2.505824 3.738028 4.618453 4.166320 19 H 2.468780 3.480284 4.623485 5.575253 4.878220 16 17 18 19 16 C 0.000000 17 H 1.094141 0.000000 18 C 2.790734 3.884806 0.000000 19 H 3.877608 4.971107 1.091625 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 1.811692 0.155115 0.048822 2 8 0 0.834422 -0.495763 -0.820819 3 8 0 2.961533 0.503504 -0.750701 4 6 0 -0.398351 -1.709526 1.062687 5 1 0 0.008584 -2.553406 1.615524 6 6 0 -1.179399 -1.990909 -0.133097 7 1 0 -1.358500 -3.030539 -0.393651 8 6 0 -1.437846 0.447543 -0.552560 9 6 0 -1.781608 1.432290 -1.396460 10 1 0 -1.679800 2.481924 -1.166935 11 1 0 -2.181079 1.252858 -2.384001 12 6 0 -0.863036 0.702397 0.794840 13 6 0 -1.053004 1.842178 1.474767 14 1 0 -0.648647 2.028957 2.456874 15 1 0 -1.647030 2.663682 1.102297 16 6 0 -0.100601 -0.424042 1.378376 17 1 0 0.476352 -0.195886 2.279605 18 6 0 -1.566978 -0.971272 -0.932138 19 1 0 -2.039658 -1.163316 -1.897196 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3734834 0.9022450 0.8132093 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 343.7310927010 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.002498 0.000197 -0.005611 Ang= 0.70 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) = 0.344184501021E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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 0.001765555 -0.020666622 -0.051655203 2 8 0.011517180 0.004233628 -0.002890076 3 8 0.013787514 0.014933710 0.015127101 4 6 -0.000544035 -0.000014070 -0.000545046 5 1 -0.000289318 0.000051767 0.000153054 6 6 -0.000395722 0.000771696 0.000087012 7 1 0.000242088 0.000041017 -0.000225435 8 6 0.000323021 -0.000056461 -0.000527872 9 6 -0.001084034 0.000119834 0.000395256 10 1 -0.000006207 0.000007625 -0.000000660 11 1 0.000004213 0.000020469 -0.000009643 12 6 0.000287919 0.000113389 0.000513740 13 6 0.000414499 0.000389821 -0.000236175 14 1 -0.000005043 0.000022040 -0.000007981 15 1 0.000015054 0.000007208 0.000009367 16 6 -0.015720459 0.004485009 0.036680065 17 1 -0.000089206 -0.000058790 0.000161653 18 6 -0.010449391 -0.004187283 0.003153378 19 1 0.000226371 -0.000213987 -0.000182535 ------------------------------------------------------------------- Cartesian Forces: Max 0.051655203 RMS 0.009958603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033806175 RMS 0.003703974 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 59 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 --- -0.01894 0.00058 0.01089 0.01145 0.01694 Eigenvalues --- 0.01801 0.01919 0.02014 0.02095 0.02361 Eigenvalues --- 0.02425 0.02856 0.04028 0.04468 0.04508 Eigenvalues --- 0.04670 0.05767 0.07552 0.08177 0.08564 Eigenvalues --- 0.08620 0.10103 0.10415 0.10733 0.10821 Eigenvalues --- 0.10917 0.11795 0.12952 0.15574 0.16116 Eigenvalues --- 0.17854 0.26017 0.26231 0.26846 0.26895 Eigenvalues --- 0.26954 0.27743 0.27940 0.28037 0.35673 Eigenvalues --- 0.36455 0.38501 0.40863 0.46368 0.52980 Eigenvalues --- 0.60512 0.66300 0.75368 0.768091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D7 A3 D8 1 0.49090 0.40661 0.39951 -0.39721 0.38164 D32 D38 D33 D36 D11 1 -0.10563 0.10371 -0.10142 0.10035 -0.09031 RFO step: Lambda0=9.786590766D-06 Lambda=-3.54689605D-04. Linear search not attempted -- option 19 set. New curvilinear step failed, DQL= 5.46D+00 SP=-4.69D-01. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.45D+00 SP=-1.24D-01. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.45D+00 SP=-1.31D-01. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00292231 RMS(Int)= 0.50933129 Iteration 2 RMS(Cart)= 0.00175875 RMS(Int)= 0.50528223 Iteration 3 RMS(Cart)= 0.00162678 RMS(Int)= 0.49996505 Iteration 4 RMS(Cart)= 0.02292784 RMS(Int)= 0.49368632 Iteration 5 RMS(Cart)= 0.00003703 RMS(Int)= 0.49067030 Iteration 6 RMS(Cart)= 0.00004049 RMS(Int)= 0.48709181 Iteration 7 RMS(Cart)= 0.00003265 RMS(Int)= 0.48351589 Iteration 8 RMS(Cart)= 0.00002973 RMS(Int)= 0.48009697 Iteration 9 RMS(Cart)= 0.00002647 RMS(Int)= 0.47416983 Iteration 10 RMS(Cart)= 0.00008111 RMS(Int)= 0.47134470 New curvilinear step failed, DQL= 5.42D+00 SP=-9.98D-01. ITry= 4 IFail=1 DXMaxC= 1.76D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00251807 RMS(Int)= 0.51156077 Iteration 2 RMS(Cart)= 0.00145152 RMS(Int)= 0.02814709 Iteration 3 RMS(Cart)= 0.00068080 RMS(Int)= 0.02699514 New curvilinear step failed, DQL= 5.44D+00 SP=-1.64D-01. ITry= 5 IFail=1 DXMaxC= 2.79D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00210808 RMS(Int)= 0.51513423 Iteration 2 RMS(Cart)= 0.00128389 RMS(Int)= 0.51234502 Iteration 3 RMS(Cart)= 0.00117156 RMS(Int)= 0.50947657 Iteration 4 RMS(Cart)= 0.00107873 RMS(Int)= 0.50638915 Iteration 5 RMS(Cart)= 0.00097030 RMS(Int)= 0.49853374 Iteration 6 RMS(Cart)= 0.00092279 RMS(Int)= 0.49543156 Iteration 7 RMS(Cart)= 0.00085298 RMS(Int)= 0.49113404 New curvilinear step failed, DQL= 5.44D+00 SP=-3.04D-01. ITry= 6 IFail=1 DXMaxC= 5.04D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00168728 RMS(Int)= 0.51711960 Iteration 2 RMS(Cart)= 0.00100789 RMS(Int)= 0.51426823 Iteration 3 RMS(Cart)= 0.00088254 RMS(Int)= 0.50442214 Iteration 4 RMS(Cart)= 0.00085449 RMS(Int)= 0.50160334 Iteration 5 RMS(Cart)= 0.00078520 RMS(Int)= 0.49720650 New curvilinear step failed, DQL= 5.43D+00 SP=-9.30D-01. ITry= 7 IFail=1 DXMaxC= 3.13D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00126431 RMS(Int)= 0.51260205 Iteration 2 RMS(Cart)= 0.00073203 RMS(Int)= 0.50966182 Iteration 3 RMS(Cart)= 0.00068357 RMS(Int)= 0.50235681 New curvilinear step failed, DQL= 5.42D+00 SP=-9.47D-01. ITry= 8 IFail=1 DXMaxC= 1.61D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00083377 RMS(Int)= 0.00943481 Iteration 2 RMS(Cart)= 0.00006818 RMS(Int)= 0.00934778 Iteration 3 RMS(Cart)= 0.00006690 RMS(Int)= 0.00926235 Iteration 4 RMS(Cart)= 0.00006566 RMS(Int)= 0.00917847 Iteration 5 RMS(Cart)= 0.00006458 RMS(Int)= 0.00909535 Iteration 6 RMS(Cart)= 0.00006342 RMS(Int)= 0.00901358 Iteration 7 RMS(Cart)= 0.00002061 RMS(Int)= 0.00898745 Iteration 8 RMS(Cart)= 0.00002049 RMS(Int)= 0.00896147 Iteration 9 RMS(Cart)= 0.00002036 RMS(Int)= 0.00893563 Iteration 10 RMS(Cart)= 0.00002024 RMS(Int)= 0.00890994 Iteration 11 RMS(Cart)= 0.00002012 RMS(Int)= 0.00888440 Iteration 12 RMS(Cart)= 0.00002000 RMS(Int)= 0.00885900 Iteration 13 RMS(Cart)= 0.00001989 RMS(Int)= 0.00883374 Iteration 14 RMS(Cart)= 0.00001977 RMS(Int)= 0.00880862 Iteration 15 RMS(Cart)= 0.00001965 RMS(Int)= 0.00878363 Iteration 16 RMS(Cart)= 0.00001954 RMS(Int)= 0.00875878 New curvilinear step failed, DQL= 5.44D+00 SP=-1.63D-01. ITry= 9 IFail=1 DXMaxC= 8.20D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00042193 RMS(Int)= 0.00477327 Iteration 2 RMS(Cart)= 0.00001792 RMS(Int)= 0.00475060 Iteration 3 RMS(Cart)= 0.00001772 RMS(Int)= 0.00472817 Iteration 4 RMS(Cart)= 0.00001755 RMS(Int)= 0.00470595 Iteration 5 RMS(Cart)= 0.00001738 RMS(Int)= 0.00468394 Iteration 6 RMS(Cart)= 0.00001722 RMS(Int)= 0.00466214 Iteration 7 RMS(Cart)= 0.00001706 RMS(Int)= 0.00464054 Iteration 8 RMS(Cart)= 0.00001690 RMS(Int)= 0.00461914 Iteration 9 RMS(Cart)= 0.00001674 RMS(Int)= 0.00459794 Iteration 10 RMS(Cart)= 0.00001658 RMS(Int)= 0.00457694 Iteration 11 RMS(Cart)= 0.00001643 RMS(Int)= 0.00455612 Iteration 12 RMS(Cart)= 0.00001628 RMS(Int)= 0.00453550 Iteration 13 RMS(Cart)= 0.00001613 RMS(Int)= 0.00451506 Iteration 14 RMS(Cart)= 0.00001598 RMS(Int)= 0.00449480 Iteration 15 RMS(Cart)= 0.00001584 RMS(Int)= 0.00447473 Iteration 16 RMS(Cart)= 0.00001569 RMS(Int)= 0.00445484 Iteration 17 RMS(Cart)= 0.00001555 RMS(Int)= 0.00443512 Iteration 18 RMS(Cart)= 0.00001541 RMS(Int)= 0.00441557 Iteration 19 RMS(Cart)= 0.00001527 RMS(Int)= 0.00439620 Iteration 20 RMS(Cart)= 0.00001514 RMS(Int)= 0.00437699 Iteration 21 RMS(Cart)= 0.00001500 RMS(Int)= 0.00435796 Iteration 22 RMS(Cart)= 0.00001487 RMS(Int)= 0.00433908 Iteration 23 RMS(Cart)= 0.00001474 RMS(Int)= 0.00432036 Iteration 24 RMS(Cart)= 0.00001461 RMS(Int)= 0.00430181 Iteration 25 RMS(Cart)= 0.00001448 RMS(Int)= 0.00428341 Iteration 26 RMS(Cart)= 0.00001436 RMS(Int)= 0.00426516 Iteration 27 RMS(Cart)= 0.00001423 RMS(Int)= 0.00424707 Iteration 28 RMS(Cart)= 0.00001411 RMS(Int)= 0.00422912 Iteration 29 RMS(Cart)= 0.00001399 RMS(Int)= 0.00421132 Iteration 30 RMS(Cart)= 0.00001387 RMS(Int)= 0.00419367 Iteration 31 RMS(Cart)= 0.00001375 RMS(Int)= 0.00417616 Iteration 32 RMS(Cart)= 0.00000439 RMS(Int)= 0.00417061 Iteration 33 RMS(Cart)= 0.00000438 RMS(Int)= 0.00416509 Iteration 34 RMS(Cart)= 0.00000437 RMS(Int)= 0.00415957 Iteration 35 RMS(Cart)= 0.00000436 RMS(Int)= 0.00415408 Iteration 36 RMS(Cart)= 0.00000434 RMS(Int)= 0.00414859 Iteration 37 RMS(Cart)= 0.00000433 RMS(Int)= 0.00414312 Iteration 38 RMS(Cart)= 0.00000432 RMS(Int)= 0.00413767 Iteration 39 RMS(Cart)= 0.00000431 RMS(Int)= 0.00413223 Iteration 40 RMS(Cart)= 0.00000430 RMS(Int)= 0.00412680 Iteration 41 RMS(Cart)= 0.00000429 RMS(Int)= 0.00412139 Iteration 42 RMS(Cart)= 0.00000427 RMS(Int)= 0.00411599 Iteration 43 RMS(Cart)= 0.00000426 RMS(Int)= 0.00411060 Iteration 44 RMS(Cart)= 0.00000425 RMS(Int)= 0.00410523 Iteration 45 RMS(Cart)= 0.00000424 RMS(Int)= 0.00409988 Iteration 46 RMS(Cart)= 0.00000423 RMS(Int)= 0.00409453 Iteration 47 RMS(Cart)= 0.00000422 RMS(Int)= 0.00408920 Iteration 48 RMS(Cart)= 0.00000421 RMS(Int)= 0.00408389 Iteration 49 RMS(Cart)= 0.00000420 RMS(Int)= 0.00407858 Iteration 50 RMS(Cart)= 0.00000418 RMS(Int)= 0.00407329 Iteration 51 RMS(Cart)= 0.00000417 RMS(Int)= 0.00406802 Iteration 52 RMS(Cart)= 0.00000416 RMS(Int)= 0.00406275 Iteration 53 RMS(Cart)= 0.00000415 RMS(Int)= 0.00405750 Iteration 54 RMS(Cart)= 0.00000414 RMS(Int)= 0.00405227 New curvilinear step failed, DQL= 5.44D+00 SP=-1.75D-01. ITry=10 IFail=1 DXMaxC= 5.97D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00843678 RMS(Int)= 0.50233233 XScale= 0.10192911 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00168736 RMS(Int)= 0.50110204 XScale= 0.10229417 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00033747 RMS(Int)= 0.05359089 XScale=110.71963616 RedQX1 iteration 3 Try 2 RMS(Cart)= 0.00033747 RMS(Int)= 0.05287525 XScale= 41.37174971 RedQX1 iteration 3 Try 3 RMS(Cart)= 0.00033747 RMS(Int)= 0.05049354 XScale= 10.26062254 RedQX1 iteration 3 Try 4 RMS(Cart)= 0.00033747 RMS(Int)= 0.49829759 XScale= 0.10284836 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00032937 RMS(Int)= 0.49808678 XScale= 0.10288993 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00006587 RMS(Int)= 0.04844816 XScale= 5.58627686 RedQX1 iteration 5 Try 2 RMS(Cart)= 0.00006587 RMS(Int)= 0.04623445 XScale= 1.25363575 RedQX1 iteration 5 Try 3 RMS(Cart)= 0.00006587 RMS(Int)= 0.48607291 XScale= 0.10530961 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00006566 RMS(Int)= 0.48599186 XScale= 0.10532631 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00001313 RMS(Int)= 0.09625780 XScale= 0.47042499 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000263 RMS(Int)= 0.04850065 XScale= 1.09259480 RedQX1 iteration 8 Try 2 RMS(Cart)= 0.00000263 RMS(Int)= 0.05257489 XScale= 0.93291220 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000263 RMS(Int)= 0.05257454 XScale= 0.93292238 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.04913751 XScale= 1.06058493 RedQX1 iteration 10 Try 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.04985283 XScale= 1.02863187 RedQX1 iteration 10 Try 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.05065573 XScale= 0.99674008 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.05065571 XScale= 0.99674089 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.05000604 XScale= 1.02225079 RedQX1 iteration 12 Try 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.05016282 XScale= 1.01587218 RedQX1 iteration 12 Try 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.05032325 XScale= 1.00949610 RedQX1 iteration 12 Try 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.05048743 XScale= 1.00312258 RedQX1 iteration 12 Try 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.05065542 XScale= 0.99675167 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.05065542 XScale= 0.99675173 RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.05052072 XScale= 1.00184829 RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00021821 XScale= 0.00168939 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004351 XScale= 0.00847287 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000870 XScale= 0.04239022 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 XScale= 0.21197733 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 XScale= 1.05997951 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76118 -0.00005 0.00000 -0.00437 -0.00011 2.76108 R2 2.72720 -0.00050 0.00000 -0.00181 -0.00005 2.72715 R3 4.53534 0.03381 0.00000 0.00000 0.00000 4.53535 R4 4.63088 0.01454 0.00000 0.00000 0.00000 4.63088 R5 2.05569 -0.00010 0.00000 -0.00006 0.00000 2.05568 R6 2.75091 -0.00058 0.00000 -0.00355 -0.00010 2.75081 R7 2.56390 -0.00040 0.00000 -0.00063 -0.00002 2.56388 R8 2.05346 -0.00008 0.00000 -0.00003 0.00000 2.05346 R9 2.55522 -0.00066 0.00000 -0.00276 -0.00007 2.55514 R10 2.53538 0.00028 0.00000 0.00021 0.00001 2.53539 R11 2.80982 0.00117 0.00000 0.00415 0.00011 2.80993 R12 2.78617 0.00033 0.00000 0.00332 0.00009 2.78626 R13 2.03948 0.00001 0.00000 0.00000 0.00000 2.03948 R14 2.04144 0.00000 0.00000 -0.00038 -0.00001 2.04143 R15 2.53356 0.00028 0.00000 -0.00028 -0.00001 2.53356 R16 2.79698 0.00005 0.00000 0.00110 0.00003 2.79701 R17 2.03786 0.00000 0.00000 -0.00023 -0.00001 2.03786 R18 2.04096 -0.00001 0.00000 -0.00009 0.00000 2.04096 R19 2.06763 0.00002 0.00000 0.00039 0.00001 2.06764 R20 2.06287 0.00008 0.00000 0.00006 0.00000 2.06287 A1 1.88672 0.00356 0.00000 -0.01470 -0.00040 1.88632 A2 1.25487 -0.00355 0.00000 0.01482 0.00040 1.25527 A3 3.14149 0.00018 0.00000 0.00373 0.00010 3.14159 A4 2.44790 0.00239 0.00000 0.02909 0.00078 2.44868 A5 2.05807 -0.00008 0.00000 -0.00152 -0.00004 2.05803 A6 2.13490 0.00014 0.00000 -0.00019 -0.00001 2.13489 A7 2.08521 -0.00006 0.00000 0.00225 0.00006 2.08527 A8 2.06046 -0.00018 0.00000 -0.00041 -0.00001 2.06045 A9 2.08685 0.00055 0.00000 0.00116 0.00003 2.08688 A10 2.13237 -0.00034 0.00000 -0.00070 -0.00002 2.13235 A11 2.14508 0.00035 0.00000 0.00110 0.00003 2.14511 A12 2.11992 0.00007 0.00000 0.00016 0.00000 2.11992 A13 2.01761 -0.00040 0.00000 -0.00121 -0.00003 2.01758 A14 2.16024 -0.00001 0.00000 -0.00157 -0.00004 2.16019 A15 2.15056 0.00003 0.00000 0.00075 0.00002 2.15059 A16 1.97234 -0.00002 0.00000 0.00080 0.00002 1.97236 A17 2.15376 0.00011 0.00000 -0.00071 -0.00002 2.15374 A18 2.01082 0.00002 0.00000 -0.00232 -0.00006 2.01076 A19 2.11770 -0.00014 0.00000 0.00270 0.00007 2.11778 A20 2.16033 0.00002 0.00000 0.00122 0.00003 2.16037 A21 2.15277 0.00001 0.00000 -0.00105 -0.00003 2.15274 A22 1.96987 -0.00003 0.00000 -0.00012 0.00000 1.96987 A23 1.84897 -0.00123 0.00000 -0.04468 -0.00122 1.84775 A24 1.57918 -0.00051 0.00000 0.05576 0.00152 1.58070 A25 1.55663 0.00122 0.00000 0.00179 0.00005 1.55668 A26 2.11332 0.00019 0.00000 -0.00177 -0.00005 2.11327 A27 2.10012 -0.00002 0.00000 0.00134 0.00004 2.10015 A28 2.02381 0.00002 0.00000 -0.00302 -0.00008 2.02373 A29 1.40868 0.00188 0.00000 0.01162 0.00032 1.40899 A30 1.28257 0.00085 0.00000 -0.01189 -0.00032 1.28225 A31 2.09280 -0.00223 0.00000 -0.00226 -0.00006 2.09274 A32 2.15127 -0.00001 0.00000 -0.00025 -0.00001 2.15126 A33 2.11049 -0.00030 0.00000 -0.00368 -0.00010 2.11039 A34 2.02063 0.00027 0.00000 0.00401 0.00011 2.02074 D1 -2.75790 -0.00113 0.00000 -0.18061 -0.00492 -2.76283 D2 0.38358 -0.00094 0.00000 -0.17669 -0.00482 0.37877 D3 0.82228 0.00000 0.00000 0.10922 0.00297 0.82526 D4 -1.31818 0.00021 0.00000 0.10050 0.00274 -1.31544 D5 2.94127 0.00018 0.00000 0.10417 0.00284 2.94410 D6 2.36386 -0.00013 0.00000 0.17851 0.31935 2.68322 D7 0.22340 0.00008 0.00000 0.16978 0.31912 0.54252 D8 -1.80034 0.00005 0.00000 0.17345 0.31922 -1.48112 D9 -1.43822 0.00045 0.00000 0.18809 0.00513 -1.43310 D10 0.81169 -0.00092 0.00000 0.18719 0.00510 0.81679 D11 2.74290 0.00005 0.00000 0.18608 0.00507 2.74797 D12 0.04772 0.00053 0.00000 -0.01071 -0.00029 0.04743 D13 -3.00588 0.00011 0.00000 -0.01119 -0.00030 -3.00619 D14 3.08444 0.00048 0.00000 -0.00520 -0.00014 3.08430 D15 0.03083 0.00007 0.00000 -0.00568 -0.00015 0.03068 D16 1.60016 0.00107 0.00000 -0.02839 -0.00077 1.59938 D17 -2.92887 -0.00030 0.00000 0.01000 0.00027 -2.92859 D18 -0.12120 0.00038 0.00000 -0.00271 -0.00007 -0.12128 D19 -1.43176 0.00113 0.00000 -0.03408 -0.00093 -1.43268 D20 0.32241 -0.00024 0.00000 0.00431 0.00012 0.32253 D21 3.13007 0.00044 0.00000 -0.00839 -0.00023 3.12984 D22 0.91863 0.00235 0.00000 0.00558 0.00015 0.91879 D23 -0.18348 -0.00030 0.00000 0.01144 0.00031 -0.18317 D24 3.00264 0.00081 0.00000 0.00929 0.00025 3.00290 D25 -2.13121 0.00190 0.00000 0.00506 0.00014 -2.13107 D26 3.04986 -0.00075 0.00000 0.01092 0.00030 3.05016 D27 -0.04720 0.00036 0.00000 0.00877 0.00024 -0.04696 D28 -0.01067 0.00022 0.00000 0.00495 0.00013 -0.01054 D29 3.11947 0.00021 0.00000 0.00231 0.00006 3.11953 D30 -3.11424 -0.00023 0.00000 0.00350 0.00010 -3.11415 D31 0.01590 -0.00023 0.00000 0.00086 0.00002 0.01592 D32 0.41878 -0.00125 0.00000 0.01862 0.00051 0.41928 D33 -2.76786 -0.00144 0.00000 0.01060 0.00029 -2.76757 D34 -2.75878 -0.00083 0.00000 0.02002 0.00054 -2.75823 D35 0.33777 -0.00102 0.00000 0.01200 0.00033 0.33810 D36 1.92754 -0.00207 0.00000 -0.01920 -0.00052 1.92702 D37 3.09142 0.00118 0.00000 -0.01349 -0.00037 3.09105 D38 -0.09259 0.00011 0.00000 -0.01162 -0.00032 -0.09291 D39 -1.17866 -0.00250 0.00000 -0.02060 -0.00056 -1.17922 D40 -0.01477 0.00075 0.00000 -0.01489 -0.00041 -0.01518 D41 3.08440 -0.00032 0.00000 -0.01302 -0.00035 3.08404 D42 3.12868 -0.00009 0.00000 -0.00668 -0.00018 3.12850 D43 0.01061 -0.00010 0.00000 -0.00965 -0.00026 0.01035 D44 0.03480 0.00011 0.00000 0.00195 0.00005 0.03486 D45 -3.08327 0.00009 0.00000 -0.00102 -0.00003 -3.08330 D46 1.39728 -0.00099 0.00000 -0.02493 -0.00068 1.39661 D47 -0.50527 0.00076 0.00000 -0.00720 -0.00020 -0.50547 D48 2.95640 0.00012 0.00000 0.00420 0.00011 2.95652 D49 -1.78833 -0.00117 0.00000 -0.03286 -0.00089 -1.78923 D50 2.59230 0.00058 0.00000 -0.01513 -0.00041 2.59189 D51 -0.22921 -0.00006 0.00000 -0.00374 -0.00010 -0.22932 Item Value Threshold Converged? Maximum Force 0.000999 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.006916 0.001800 NO RMS Displacement 0.001148 0.001200 YES Predicted change in Energy= 2.833446D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.810751 0.249857 -0.389585 2 8 0 0.734443 -0.617330 -0.863247 3 8 0 2.749622 0.429648 -1.470727 4 6 0 -0.000766 -1.381433 1.464804 5 1 0 0.573445 -2.054732 2.097501 6 6 0 -0.977163 -1.965987 0.557111 7 1 0 -1.120060 -3.042842 0.584720 8 6 0 -1.507989 0.291056 -0.344439 9 6 0 -2.089120 1.033044 -1.299328 10 1 0 -2.028350 2.109711 -1.342602 11 1 0 -2.659793 0.609312 -2.112828 12 6 0 -0.701102 0.879874 0.757037 13 6 0 -0.844372 2.142978 1.183090 14 1 0 -0.270769 2.572672 1.988858 15 1 0 -1.564209 2.831972 0.766451 16 6 0 0.249376 -0.049138 1.408390 17 1 0 0.972414 0.406696 2.091463 18 6 0 -1.595380 -1.180749 -0.353628 19 1 0 -2.232341 -1.613711 -1.127237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.461098 0.000000 3 O 1.443147 2.350775 0.000000 4 C 3.062917 2.558165 4.411575 0.000000 5 H 3.609384 3.295159 4.862114 1.087821 0.000000 6 C 3.684924 2.601133 4.872384 1.455666 2.187478 7 H 4.514509 3.379186 5.590840 2.188069 2.476454 8 C 3.319303 2.474435 4.406244 2.888304 3.974689 9 C 4.080442 3.299455 4.879230 4.222718 5.306793 10 H 4.371040 3.911465 5.066364 4.917388 5.995517 11 H 4.804637 3.819285 5.450353 4.881899 5.939514 12 C 2.832149 2.632058 4.131965 2.470812 3.468894 13 C 3.620344 3.781462 4.784876 3.634901 4.524060 14 H 3.922396 4.395574 5.067943 3.997810 4.705037 15 H 4.403872 4.453919 5.420818 4.548058 5.497375 16 C 2.400002 2.391332 3.843148 1.356747 2.145297 17 H 2.623548 3.136171 3.980979 2.130066 2.493560 18 C 3.694544 2.450557 4.766585 2.426883 3.387577 19 H 4.512606 3.140744 5.395671 3.428200 4.297193 6 7 8 9 10 6 C 0.000000 7 H 1.086645 0.000000 8 C 2.487732 3.482628 0.000000 9 C 3.698243 4.593643 1.341668 0.000000 10 H 4.617923 5.575693 2.138834 1.079249 0.000000 11 H 4.073326 4.794348 2.134278 1.080277 1.800879 12 C 2.866201 3.948787 1.486951 2.485697 2.771745 13 C 4.158495 5.227502 2.490652 2.990611 2.789629 14 H 4.811271 5.850376 3.490095 4.060668 3.795003 15 H 4.838270 5.894381 2.773714 2.789107 2.277101 16 C 2.429688 3.393530 2.505289 3.737836 4.173322 17 H 3.432887 4.306742 3.478417 4.611156 4.868022 18 C 1.352123 2.138647 1.474426 2.457439 3.463042 19 H 2.129929 2.492063 2.183025 2.656208 3.735220 11 12 13 14 15 11 H 0.000000 12 C 3.485082 0.000000 13 C 4.063368 1.340701 0.000000 14 H 5.136735 2.137320 1.078387 0.000000 15 H 3.798785 2.134415 1.080031 1.798472 0.000000 16 C 4.614737 1.480112 2.460166 2.735212 3.464386 17 H 5.559680 2.192087 2.672176 2.499497 3.751277 18 C 2.726185 2.505889 3.738005 4.618442 4.166231 19 H 2.468996 3.480395 4.623504 5.575269 4.878171 16 17 18 19 16 C 0.000000 17 H 1.094147 0.000000 18 C 2.790766 3.884844 0.000000 19 H 3.877656 4.971170 1.091626 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 1.812277 0.157319 0.048951 2 8 0 0.834988 -0.492719 -0.821201 3 8 0 2.962075 0.505610 -0.750630 4 6 0 -0.394506 -1.708386 1.064191 5 1 0 0.014381 -2.550752 1.617892 6 6 0 -1.174856 -1.992851 -0.131257 7 1 0 -1.351280 -3.033179 -0.390854 8 6 0 -1.439314 0.444555 -0.553065 9 6 0 -1.785310 1.427631 -1.398004 10 1 0 -1.685862 2.477724 -1.169548 11 1 0 -2.184319 1.246273 -2.385375 12 6 0 -0.865204 0.702103 0.794187 13 6 0 -1.058378 1.841897 1.473181 14 1 0 -0.654711 2.030579 2.455205 15 1 0 -1.654514 2.661503 1.099908 16 6 0 -0.099878 -0.421898 1.378681 17 1 0 0.476352 -0.191451 2.279796 18 6 0 -1.565125 -0.974995 -0.931191 19 1 0 -2.037559 -1.169268 -1.895925 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3738537 0.9016814 0.8129360 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 343.7176509417 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000514 0.000059 -0.000889 Ang= 0.12 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) = 0.344090736123E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-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 0.001709540 -0.020585493 -0.051648553 2 8 0.011403795 0.004182529 -0.002842724 3 8 0.013895355 0.014913196 0.015126326 4 6 -0.000521519 -0.000023143 -0.000531355 5 1 -0.000282484 0.000049870 0.000155264 6 6 -0.000387337 0.000735285 0.000103754 7 1 0.000236616 0.000037511 -0.000220579 8 6 0.000332418 -0.000064710 -0.000508954 9 6 -0.001075018 0.000115091 0.000408982 10 1 -0.000006937 0.000007794 -0.000001045 11 1 0.000005276 0.000019447 -0.000009856 12 6 0.000279331 0.000081551 0.000473771 13 6 0.000424144 0.000378741 -0.000244109 14 1 -0.000001869 0.000020617 -0.000010530 15 1 0.000012493 0.000006693 0.000010914 16 6 -0.015705669 0.004515619 0.036653073 17 1 -0.000087388 -0.000057172 0.000156659 18 6 -0.010457070 -0.004133981 0.003120624 19 1 0.000226323 -0.000199446 -0.000191661 ------------------------------------------------------------------- Cartesian Forces: Max 0.051648553 RMS 0.009951540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033506264 RMS 0.003967074 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 60 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 --- -0.02288 0.00084 0.01089 0.01144 0.01691 Eigenvalues --- 0.01788 0.01918 0.01996 0.02090 0.02276 Eigenvalues --- 0.02421 0.02816 0.03995 0.04468 0.04536 Eigenvalues --- 0.04966 0.05797 0.07665 0.08213 0.08564 Eigenvalues --- 0.08623 0.10124 0.10417 0.10727 0.10823 Eigenvalues --- 0.10920 0.11728 0.12938 0.15572 0.16103 Eigenvalues --- 0.17854 0.26017 0.26231 0.26846 0.26895 Eigenvalues --- 0.26955 0.27741 0.27940 0.28037 0.35669 Eigenvalues --- 0.36460 0.38496 0.40863 0.46350 0.52927 Eigenvalues --- 0.60508 0.66288 0.75368 0.768101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 A3 D6 D7 D8 1 0.47728 -0.41868 0.40348 0.39844 0.38469 A1 D32 D38 D33 D36 1 0.14653 -0.10390 0.10105 -0.09857 0.09464 RFO step: Lambda0=2.864337263D-03 Lambda=-3.16752202D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01633949 RMS(Int)= 0.00370867 Iteration 2 RMS(Cart)= 0.00721984 RMS(Int)= 0.00077494 Iteration 3 RMS(Cart)= 0.00093545 RMS(Int)= 0.00035041 Iteration 4 RMS(Cart)= 0.00018008 RMS(Int)= 0.00034640 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00034640 Iteration 1 RMS(Cart)= 0.00002564 RMS(Int)= 0.00001098 Iteration 2 RMS(Cart)= 0.00000584 RMS(Int)= 0.00001196 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00001246 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00001260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76108 -0.00003 0.00000 -0.00202 -0.00193 2.75914 R2 2.72715 -0.00043 0.00000 -0.00069 -0.00069 2.72646 R3 4.53535 0.03351 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01492 0.00000 0.00000 0.00000 4.63088 R5 2.05568 -0.00009 0.00000 0.00007 0.00007 2.05576 R6 2.75081 -0.00042 0.00000 -0.00178 -0.00158 2.74923 R7 2.56388 0.00017 0.00000 -0.00011 -0.00010 2.56378 R8 2.05346 -0.00007 0.00000 -0.00004 -0.00004 2.05342 R9 2.55514 -0.00101 0.00000 -0.00126 -0.00107 2.55407 R10 2.53539 0.00026 0.00000 0.00007 0.00007 2.53546 R11 2.80993 0.00088 0.00000 0.00188 0.00152 2.81145 R12 2.78626 0.00067 0.00000 0.00190 0.00170 2.78796 R13 2.03948 0.00001 0.00000 -0.00002 -0.00002 2.03947 R14 2.04143 0.00000 0.00000 -0.00023 -0.00023 2.04119 R15 2.53356 0.00026 0.00000 -0.00030 -0.00030 2.53326 R16 2.79701 -0.00055 0.00000 0.00023 0.00015 2.79716 R17 2.03786 0.00000 0.00000 -0.00015 -0.00015 2.03771 R18 2.04096 -0.00001 0.00000 -0.00008 -0.00008 2.04089 R19 2.06764 0.00002 0.00000 0.00012 0.00012 2.06776 R20 2.06287 0.00008 0.00000 0.00004 0.00004 2.06292 A1 1.88632 0.00572 0.00000 -0.00535 -0.00546 1.88087 A2 1.25527 -0.00268 0.00000 0.00716 0.00558 1.26085 A3 3.14159 -0.01075 0.00000 -0.00639 -0.00658 3.13501 A4 2.44868 0.00176 0.00000 0.01778 0.01594 2.46462 A5 2.05803 -0.00029 0.00000 -0.00107 -0.00096 2.05707 A6 2.13489 -0.00007 0.00000 -0.00035 -0.00021 2.13468 A7 2.08527 0.00035 0.00000 0.00167 0.00140 2.08667 A8 2.06045 0.00013 0.00000 -0.00021 -0.00019 2.06026 A9 2.08688 -0.00002 0.00000 0.00039 0.00030 2.08718 A10 2.13235 -0.00005 0.00000 -0.00014 -0.00009 2.13225 A11 2.14511 0.00008 0.00000 0.00035 0.00028 2.14539 A12 2.11992 -0.00020 0.00000 -0.00015 -0.00020 2.11972 A13 2.01758 0.00013 0.00000 -0.00023 -0.00012 2.01746 A14 2.16019 -0.00001 0.00000 -0.00090 -0.00090 2.15929 A15 2.15059 0.00002 0.00000 0.00048 0.00048 2.15106 A16 1.97236 -0.00002 0.00000 0.00042 0.00042 1.97277 A17 2.15374 0.00030 0.00000 -0.00039 -0.00032 2.15343 A18 2.01076 -0.00035 0.00000 -0.00136 -0.00150 2.00926 A19 2.11778 0.00004 0.00000 0.00157 0.00163 2.11941 A20 2.16037 0.00002 0.00000 0.00065 0.00065 2.16102 A21 2.15274 0.00001 0.00000 -0.00060 -0.00060 2.15214 A22 1.96987 -0.00002 0.00000 -0.00002 -0.00002 1.96985 A23 1.84775 -0.00203 0.00000 -0.02544 -0.02572 1.82203 A24 1.58070 0.00021 0.00000 0.03241 0.03221 1.61291 A25 1.55668 0.00129 0.00000 0.00071 0.00110 1.55778 A26 2.11327 0.00022 0.00000 -0.00146 -0.00119 2.11208 A27 2.10015 -0.00016 0.00000 0.00064 0.00068 2.10083 A28 2.02373 0.00015 0.00000 -0.00123 -0.00154 2.02219 A29 1.40899 0.00224 0.00000 0.00620 0.00560 1.41459 A30 1.28225 0.00095 0.00000 -0.00732 -0.00742 1.27482 A31 2.09274 -0.00265 0.00000 0.00024 0.00088 2.09362 A32 2.15126 0.00001 0.00000 -0.00058 -0.00055 2.15071 A33 2.11039 0.00028 0.00000 -0.00088 -0.00077 2.10962 A34 2.02074 -0.00034 0.00000 0.00147 0.00134 2.02208 D1 -2.76283 0.00767 0.00000 -0.09360 -0.09378 -2.85660 D2 0.37877 -0.00317 0.00000 -0.10004 -0.10069 0.27808 D3 0.82526 0.00079 0.00000 0.06204 0.06128 0.88654 D4 -1.31544 0.00087 0.00000 0.05737 0.05691 -1.25853 D5 2.94410 0.00072 0.00000 0.05895 0.05850 3.00260 D6 2.68322 0.00000 0.00000 -0.20536 -0.20557 2.47765 D7 0.54252 0.00008 0.00000 -0.21004 -0.20994 0.33258 D8 -1.48112 -0.00007 0.00000 -0.20846 -0.20835 -1.68947 D9 -1.43310 0.00232 0.00000 0.10625 0.10630 -1.32680 D10 0.81679 0.00076 0.00000 0.10570 0.10612 0.92291 D11 2.74797 0.00111 0.00000 0.10370 0.10385 2.85183 D12 0.04743 0.00063 0.00000 -0.00508 -0.00512 0.04231 D13 -3.00619 -0.00002 0.00000 -0.00559 -0.00538 -3.01157 D14 3.08430 0.00056 0.00000 -0.00248 -0.00270 3.08159 D15 0.03068 -0.00009 0.00000 -0.00299 -0.00297 0.02771 D16 1.59938 0.00079 0.00000 -0.01717 -0.01685 1.58253 D17 -2.92859 -0.00022 0.00000 0.00532 0.00522 -2.92338 D18 -0.12128 0.00057 0.00000 -0.00214 -0.00221 -0.12349 D19 -1.43268 0.00087 0.00000 -0.01985 -0.01934 -1.45202 D20 0.32253 -0.00013 0.00000 0.00264 0.00273 0.32525 D21 3.12984 0.00065 0.00000 -0.00482 -0.00470 3.12514 D22 0.91879 0.00286 0.00000 0.00234 0.00164 0.92043 D23 -0.18317 -0.00020 0.00000 0.00650 0.00645 -0.17672 D24 3.00290 0.00112 0.00000 0.00618 0.00590 3.00880 D25 -2.13107 0.00217 0.00000 0.00181 0.00137 -2.12970 D26 3.05016 -0.00090 0.00000 0.00597 0.00617 3.05633 D27 -0.04696 0.00043 0.00000 0.00565 0.00563 -0.04133 D28 -0.01054 0.00022 0.00000 0.00111 0.00101 -0.00953 D29 3.11953 0.00022 0.00000 0.00019 0.00008 3.11961 D30 -3.11415 -0.00023 0.00000 0.00226 0.00236 -3.11178 D31 0.01592 -0.00023 0.00000 0.00133 0.00143 0.01736 D32 0.41928 -0.00136 0.00000 0.01365 0.01369 0.43297 D33 -2.76757 -0.00165 0.00000 0.00900 0.00924 -2.75833 D34 -2.75823 -0.00093 0.00000 0.01257 0.01241 -2.74582 D35 0.33810 -0.00122 0.00000 0.00792 0.00796 0.34606 D36 1.92702 -0.00248 0.00000 -0.01263 -0.01192 1.91509 D37 3.09105 0.00131 0.00000 -0.01013 -0.01033 3.08072 D38 -0.09291 0.00006 0.00000 -0.00988 -0.00986 -0.10277 D39 -1.17922 -0.00291 0.00000 -0.01158 -0.01067 -1.18989 D40 -0.01518 0.00089 0.00000 -0.00908 -0.00908 -0.02426 D41 3.08404 -0.00036 0.00000 -0.00883 -0.00861 3.07543 D42 3.12850 -0.00015 0.00000 -0.00287 -0.00277 3.12573 D43 0.01035 -0.00016 0.00000 -0.00451 -0.00441 0.00594 D44 0.03486 0.00017 0.00000 0.00213 0.00203 0.03689 D45 -3.08330 0.00015 0.00000 0.00049 0.00039 -3.08290 D46 1.39661 -0.00123 0.00000 -0.01463 -0.01514 1.38146 D47 -0.50547 0.00100 0.00000 -0.00487 -0.00502 -0.51048 D48 2.95652 0.00031 0.00000 0.00193 0.00169 2.95820 D49 -1.78923 -0.00150 0.00000 -0.01923 -0.01955 -1.80877 D50 2.59189 0.00073 0.00000 -0.00947 -0.00942 2.58246 D51 -0.22932 0.00004 0.00000 -0.00266 -0.00272 -0.23203 Item Value Threshold Converged? Maximum Force 0.010994 0.000450 NO RMS Force 0.001501 0.000300 NO Maximum Displacement 0.130380 0.001800 NO RMS Displacement 0.022408 0.001200 NO Predicted change in Energy=-1.244203D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.838560 0.205822 -0.383723 2 8 0 0.721537 -0.589053 -0.885974 3 8 0 2.787495 0.360654 -1.459439 4 6 0 0.008910 -1.371828 1.455557 5 1 0 0.587460 -2.043572 2.086016 6 6 0 -0.967852 -1.960062 0.551981 7 1 0 -1.102867 -3.037973 0.577102 8 6 0 -1.513368 0.295991 -0.343092 9 6 0 -2.095789 1.036202 -1.298630 10 1 0 -2.035705 2.112877 -1.342418 11 1 0 -2.665688 0.611325 -2.111911 12 6 0 -0.707167 0.887077 0.758759 13 6 0 -0.863347 2.145356 1.193957 14 1 0 -0.292822 2.576367 2.001099 15 1 0 -1.591088 2.829146 0.782613 16 6 0 0.252912 -0.038364 1.401240 17 1 0 0.973514 0.420457 2.084989 18 6 0 -1.596835 -1.176942 -0.352347 19 1 0 -2.239223 -1.612582 -1.119975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.460076 0.000000 3 O 1.442780 2.344991 0.000000 4 C 3.036371 2.569697 4.383974 0.000000 5 H 3.567161 3.311545 4.815673 1.087860 0.000000 6 C 3.666407 2.607953 4.851202 1.454831 2.186146 7 H 4.483010 3.386186 5.552754 2.187183 2.474441 8 C 3.353387 2.464310 4.443853 2.886882 3.973362 9 C 4.123796 3.278577 4.932412 4.220653 5.304778 10 H 4.423334 3.887307 5.132956 4.914497 5.992598 11 H 4.841417 3.796989 5.497796 4.879877 5.937512 12 C 2.872298 2.631597 4.172551 2.470009 3.467906 13 C 3.681191 3.783512 4.853278 3.633159 4.521916 14 H 3.981161 4.402726 5.135470 3.997112 4.703822 15 H 4.472656 4.451573 5.503838 4.545440 5.494389 16 C 2.400000 2.398795 3.842761 1.356692 2.145157 17 H 2.624673 3.147892 3.982093 2.130476 2.494088 18 C 3.703372 2.450556 4.776212 2.425884 3.386416 19 H 4.525149 3.141412 5.410803 3.427161 4.295844 6 7 8 9 10 6 C 0.000000 7 H 1.086624 0.000000 8 C 2.487674 3.482899 0.000000 9 C 3.697919 4.593818 1.341708 0.000000 10 H 4.617130 5.575482 2.138355 1.079239 0.000000 11 H 4.073205 4.794849 2.134478 1.080153 1.801015 12 C 2.866516 3.949125 1.487756 2.486637 2.771741 13 C 4.156623 5.225397 2.491024 2.993681 2.794401 14 H 4.809865 5.848483 3.490713 4.063374 3.798891 15 H 4.835094 5.890983 2.773108 2.793017 2.286150 16 C 2.429903 3.393374 2.504842 3.736361 4.170524 17 H 3.433058 4.306485 3.477880 4.609625 4.864854 18 C 1.351557 2.138063 1.475325 2.458132 3.463489 19 H 2.128982 2.490606 2.184734 2.658673 3.737639 11 12 13 14 15 11 H 0.000000 12 C 3.486057 0.000000 13 C 4.065765 1.340543 0.000000 14 H 5.138943 2.137473 1.078307 0.000000 15 H 3.801547 2.133898 1.079991 1.798360 0.000000 16 C 4.613302 1.480194 2.461226 2.737604 3.464917 17 H 5.558254 2.191189 2.672690 2.501718 3.751686 18 C 2.726979 2.507238 3.737208 4.618061 4.163762 19 H 2.472159 3.482116 4.622706 5.574663 4.875332 16 17 18 19 16 C 0.000000 17 H 1.094210 0.000000 18 C 2.791593 3.885741 0.000000 19 H 3.878843 4.972597 1.091649 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 1.825013 0.193954 0.052052 2 8 0 0.842340 -0.432950 -0.827247 3 8 0 2.971149 0.547439 -0.749843 4 6 0 -0.322991 -1.683667 1.091361 5 1 0 0.122599 -2.496502 1.660736 6 6 0 -1.088992 -2.026151 -0.097118 7 1 0 -1.214396 -3.078176 -0.338503 8 6 0 -1.465893 0.388420 -0.562217 9 6 0 -1.849905 1.339223 -1.427484 10 1 0 -1.794051 2.396705 -1.219230 11 1 0 -2.237743 1.122299 -2.411992 12 6 0 -0.907237 0.696210 0.781877 13 6 0 -1.162543 1.833527 1.443984 14 1 0 -0.772912 2.057755 2.424115 15 1 0 -1.798899 2.615345 1.056436 16 6 0 -0.087765 -0.379796 1.383251 17 1 0 0.473589 -0.106640 2.281896 18 6 0 -1.529481 -1.043094 -0.913374 19 1 0 -1.997454 -1.277998 -1.871246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3817661 0.8907597 0.8077972 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 343.4838823921 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999818 0.009539 0.001320 -0.016493 Ang= 2.19 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) = 0.342815145942E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-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 0.000567778 -0.018679790 -0.051656361 2 8 0.009741132 0.003215063 -0.002181887 3 8 0.015704941 0.014144791 0.015256535 4 6 -0.000081661 -0.000207190 -0.000263771 5 1 -0.000187730 0.000037966 0.000193193 6 6 -0.000302274 0.000219579 0.000267218 7 1 0.000117920 -0.000005266 -0.000129397 8 6 0.000483171 -0.000253245 -0.000401880 9 6 -0.001015121 0.000081851 0.000658031 10 1 -0.000009661 0.000019938 -0.000021130 11 1 0.000023358 -0.000001113 -0.000020026 12 6 0.000090099 -0.000483574 -0.000216037 13 6 0.000605323 0.000283326 -0.000346734 14 1 0.000056595 0.000001168 -0.000045919 15 1 -0.000034263 0.000013119 0.000027497 16 6 -0.015465927 0.004855179 0.036409929 17 1 -0.000009173 -0.000011608 0.000052757 18 6 -0.010572377 -0.003213880 0.002739750 19 1 0.000287871 -0.000016315 -0.000321768 ------------------------------------------------------------------- Cartesian Forces: Max 0.051656361 RMS 0.009848488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033310039 RMS 0.003637688 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 60 61 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 --- -0.01984 0.00103 0.01088 0.01145 0.01682 Eigenvalues --- 0.01769 0.01917 0.01968 0.02091 0.02238 Eigenvalues --- 0.02431 0.02815 0.03984 0.04467 0.04531 Eigenvalues --- 0.04848 0.05746 0.07535 0.08147 0.08564 Eigenvalues --- 0.08619 0.10093 0.10414 0.10734 0.10819 Eigenvalues --- 0.10916 0.11784 0.12949 0.15507 0.16104 Eigenvalues --- 0.17842 0.26017 0.26229 0.26846 0.26894 Eigenvalues --- 0.26955 0.27741 0.27940 0.28037 0.35626 Eigenvalues --- 0.36457 0.38523 0.40873 0.46384 0.52968 Eigenvalues --- 0.60508 0.66334 0.75367 0.768111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D1 D7 D8 A3 1 0.44764 0.44411 0.43778 0.42329 -0.40582 D38 D36 D32 D33 D37 1 0.08583 0.08309 -0.08101 -0.07910 0.06052 RFO step: Lambda0=8.391101332D-05 Lambda=-2.25223891D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00263755 RMS(Int)= 0.02348289 Iteration 2 RMS(Cart)= 0.00013160 RMS(Int)= 0.02335229 Iteration 3 RMS(Cart)= 0.00013038 RMS(Int)= 0.02322288 Iteration 4 RMS(Cart)= 0.00012919 RMS(Int)= 0.02309464 Iteration 5 RMS(Cart)= 0.00012804 RMS(Int)= 0.02296752 Iteration 6 RMS(Cart)= 0.00012693 RMS(Int)= 0.02284149 Iteration 7 RMS(Cart)= 0.00012586 RMS(Int)= 0.02271650 Iteration 8 RMS(Cart)= 0.00012483 RMS(Int)= 0.02259251 Iteration 9 RMS(Cart)= 0.00012385 RMS(Int)= 0.02246949 Iteration 10 RMS(Cart)= 0.00012291 RMS(Int)= 0.02234739 Iteration 11 RMS(Cart)= 0.00012201 RMS(Int)= 0.02222616 Iteration 12 RMS(Cart)= 0.00012115 RMS(Int)= 0.02210576 Iteration 13 RMS(Cart)= 0.00012034 RMS(Int)= 0.02198616 Iteration 14 RMS(Cart)= 0.00011958 RMS(Int)= 0.02186729 Iteration 15 RMS(Cart)= 0.00011886 RMS(Int)= 0.02174913 Iteration 16 RMS(Cart)= 0.00011819 RMS(Int)= 0.02163162 Iteration 17 RMS(Cart)= 0.00011757 RMS(Int)= 0.02151471 Iteration 18 RMS(Cart)= 0.00011700 RMS(Int)= 0.02139835 Iteration 19 RMS(Cart)= 0.00011649 RMS(Int)= 0.02128249 Iteration 20 RMS(Cart)= 0.00011603 RMS(Int)= 0.02116707 Iteration 21 RMS(Cart)= 0.00011563 RMS(Int)= 0.02105203 Iteration 22 RMS(Cart)= 0.00011529 RMS(Int)= 0.02093732 Iteration 23 RMS(Cart)= 0.00011502 RMS(Int)= 0.02082286 Iteration 24 RMS(Cart)= 0.00011482 RMS(Int)= 0.02070859 Iteration 25 RMS(Cart)= 0.00011469 RMS(Int)= 0.02059443 Iteration 26 RMS(Cart)= 0.00011464 RMS(Int)= 0.02048031 Iteration 27 RMS(Cart)= 0.00011468 RMS(Int)= 0.02036614 Iteration 28 RMS(Cart)= 0.00011481 RMS(Int)= 0.02025182 Iteration 29 RMS(Cart)= 0.00011505 RMS(Int)= 0.02013725 Iteration 30 RMS(Cart)= 0.00011540 RMS(Int)= 0.02002232 Iteration 31 RMS(Cart)= 0.00011587 RMS(Int)= 0.01990690 Iteration 32 RMS(Cart)= 0.00011648 RMS(Int)= 0.01979087 Iteration 33 RMS(Cart)= 0.00011724 RMS(Int)= 0.01967406 Iteration 34 RMS(Cart)= 0.00011817 RMS(Int)= 0.01955630 Iteration 35 RMS(Cart)= 0.00011930 RMS(Int)= 0.01943740 Iteration 36 RMS(Cart)= 0.00012065 RMS(Int)= 0.01931715 Iteration 37 RMS(Cart)= 0.00012225 RMS(Int)= 0.01919528 Iteration 38 RMS(Cart)= 0.00012414 RMS(Int)= 0.01907152 Iteration 39 RMS(Cart)= 0.00012636 RMS(Int)= 0.01894552 Iteration 40 RMS(Cart)= 0.00012897 RMS(Int)= 0.01881691 Iteration 41 RMS(Cart)= 0.00013193 RMS(Int)= 0.01868532 Iteration 42 RMS(Cart)= 0.00013558 RMS(Int)= 0.01855007 Iteration 43 RMS(Cart)= 0.00013981 RMS(Int)= 0.01841058 Iteration 44 RMS(Cart)= 0.00014466 RMS(Int)= 0.01826623 Iteration 45 RMS(Cart)= 0.00015055 RMS(Int)= 0.01811599 Iteration 46 RMS(Cart)= 0.00015756 RMS(Int)= 0.01795872 Iteration 47 RMS(Cart)= 0.00016595 RMS(Int)= 0.01779304 Iteration 48 RMS(Cart)= 0.00017606 RMS(Int)= 0.01761724 Iteration 49 RMS(Cart)= 0.00018833 RMS(Int)= 0.01742914 Iteration 50 RMS(Cart)= 0.00020337 RMS(Int)= 0.01722599 Iteration 51 RMS(Cart)= 0.00022196 RMS(Int)= 0.01700422 Iteration 52 RMS(Cart)= 0.00024521 RMS(Int)= 0.01675914 Iteration 53 RMS(Cart)= 0.00027467 RMS(Int)= 0.01648455 Iteration 54 RMS(Cart)= 0.00031254 RMS(Int)= 0.01617199 Iteration 55 RMS(Cart)= 0.00036205 RMS(Int)= 0.01580977 Iteration 56 RMS(Cart)= 0.00042822 RMS(Int)= 0.01538117 Iteration 57 RMS(Cart)= 0.00051847 RMS(Int)= 0.01486195 Iteration 58 RMS(Cart)= 0.00064502 RMS(Int)= 0.01421556 Iteration 59 RMS(Cart)= 0.00082857 RMS(Int)= 0.01338449 Iteration 60 RMS(Cart)= 0.00110419 RMS(Int)= 0.01227570 Iteration 61 RMS(Cart)= 0.00153747 RMS(Int)= 0.01072937 Iteration 62 RMS(Cart)= 0.00224514 RMS(Int)= 0.00846641 Iteration 63 RMS(Cart)= 0.00340207 RMS(Int)= 0.00503153 Iteration 64 RMS(Cart)= 0.00439876 RMS(Int)= 0.00107227 Iteration 65 RMS(Cart)= 0.00038716 RMS(Int)= 0.00048315 Iteration 66 RMS(Cart)= 0.00015870 RMS(Int)= 0.00045273 Iteration 67 RMS(Cart)= 0.00000220 RMS(Int)= 0.00045268 Iteration 68 RMS(Cart)= 0.00000001 RMS(Int)= 0.00045268 Iteration 1 RMS(Cart)= 0.00001111 RMS(Int)= 0.00000514 Iteration 2 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000560 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75914 0.00138 0.00000 0.00371 0.00385 2.76299 R2 2.72646 0.00047 0.00000 0.00153 0.00153 2.72799 R3 4.53534 0.03331 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01396 0.00000 0.00000 0.00000 4.63088 R5 2.05576 -0.00001 0.00000 -0.00037 -0.00037 2.05539 R6 2.74923 -0.00024 0.00000 0.00176 0.00224 2.75147 R7 2.56378 -0.00009 0.00000 0.00114 0.00119 2.56497 R8 2.05342 -0.00001 0.00000 0.00006 0.00006 2.05348 R9 2.55407 -0.00002 0.00000 0.00229 0.00271 2.55678 R10 2.53546 0.00005 0.00000 -0.00028 -0.00028 2.53518 R11 2.81145 0.00053 0.00000 -0.00533 -0.00588 2.80558 R12 2.78796 -0.00012 0.00000 -0.00223 -0.00261 2.78535 R13 2.03947 0.00002 0.00000 0.00001 0.00001 2.03947 R14 2.04119 0.00000 0.00000 -0.00010 -0.00010 2.04109 R15 2.53326 0.00009 0.00000 0.00020 0.00020 2.53346 R16 2.79716 -0.00027 0.00000 -0.00013 -0.00025 2.79691 R17 2.03771 0.00000 0.00000 -0.00003 -0.00003 2.03767 R18 2.04089 0.00002 0.00000 0.00013 0.00013 2.04101 R19 2.06776 0.00002 0.00000 0.00021 0.00021 2.06796 R20 2.06292 0.00006 0.00000 -0.00061 -0.00061 2.06231 A1 1.88087 0.00405 0.00000 0.00831 0.01000 1.89087 A2 1.26085 -0.00403 0.00000 -0.00891 -0.01013 1.25072 A3 3.13501 -0.00109 0.00000 0.00680 0.00638 3.14140 A4 2.46462 0.00261 0.00000 0.02783 0.02567 2.49029 A5 2.05707 0.00006 0.00000 0.00189 0.00207 2.05915 A6 2.13468 0.00014 0.00000 0.00183 0.00205 2.13673 A7 2.08667 -0.00020 0.00000 -0.00324 -0.00368 2.08299 A8 2.06026 -0.00005 0.00000 -0.00069 -0.00068 2.05958 A9 2.08718 0.00029 0.00000 0.00135 0.00128 2.08847 A10 2.13225 -0.00021 0.00000 -0.00114 -0.00112 2.13114 A11 2.14539 0.00021 0.00000 0.00084 0.00075 2.14614 A12 2.11972 0.00010 0.00000 0.00106 0.00100 2.12072 A13 2.01746 -0.00030 0.00000 -0.00205 -0.00191 2.01555 A14 2.15929 0.00003 0.00000 -0.00019 -0.00019 2.15910 A15 2.15106 -0.00001 0.00000 -0.00018 -0.00018 2.15089 A16 1.97277 -0.00002 0.00000 0.00037 0.00037 1.97314 A17 2.15343 0.00011 0.00000 -0.00136 -0.00134 2.15208 A18 2.00926 0.00028 0.00000 0.00514 0.00515 2.01440 A19 2.11941 -0.00041 0.00000 -0.00395 -0.00396 2.11545 A20 2.16102 -0.00004 0.00000 0.00033 0.00033 2.16135 A21 2.15214 0.00004 0.00000 -0.00017 -0.00017 2.15197 A22 1.96985 0.00000 0.00000 -0.00011 -0.00011 1.96974 A23 1.82203 -0.00072 0.00000 -0.02046 -0.02083 1.80120 A24 1.61291 -0.00072 0.00000 0.03275 0.03234 1.64525 A25 1.55778 0.00086 0.00000 -0.00935 -0.00868 1.54909 A26 2.11208 0.00020 0.00000 -0.00098 -0.00068 2.11140 A27 2.10083 -0.00011 0.00000 0.00492 0.00504 2.10587 A28 2.02219 0.00012 0.00000 -0.00478 -0.00514 2.01705 A29 1.41459 0.00187 0.00000 0.00162 0.00090 1.41550 A30 1.27482 0.00065 0.00000 -0.00528 -0.00507 1.26976 A31 2.09362 -0.00211 0.00000 -0.00665 -0.00616 2.08746 A32 2.15071 0.00005 0.00000 0.00102 0.00103 2.15174 A33 2.10962 -0.00015 0.00000 0.00081 0.00103 2.11065 A34 2.02208 0.00006 0.00000 -0.00138 -0.00167 2.02041 D1 -2.85660 0.00040 0.00000 -0.10627 -0.10659 -2.96319 D2 0.27808 -0.00075 0.00000 -0.09916 -0.09988 0.17820 D3 0.88654 0.00029 0.00000 0.06665 0.06520 0.95173 D4 -1.25853 0.00048 0.00000 0.06121 0.05999 -1.19854 D5 3.00260 0.00033 0.00000 0.06617 0.06535 3.06795 D6 2.47765 0.00007 0.00000 -0.00532 -0.00561 2.47204 D7 0.33258 0.00026 0.00000 -0.01076 -0.01081 0.32177 D8 -1.68947 0.00011 0.00000 -0.00580 -0.00546 -1.69493 D9 -1.32680 0.00056 0.00000 0.10308 0.10340 -1.22340 D10 0.92291 -0.00064 0.00000 0.10577 0.10638 1.02929 D11 2.85183 -0.00001 0.00000 0.10225 0.10265 2.95447 D12 0.04231 0.00049 0.00000 -0.01872 -0.01867 0.02365 D13 -3.01157 0.00004 0.00000 -0.01269 -0.01242 -3.02399 D14 3.08159 0.00051 0.00000 -0.01350 -0.01362 3.06797 D15 0.02771 0.00006 0.00000 -0.00747 -0.00737 0.02034 D16 1.58253 0.00094 0.00000 -0.01678 -0.01625 1.56629 D17 -2.92338 -0.00036 0.00000 0.00945 0.00926 -2.91412 D18 -0.12349 0.00039 0.00000 0.00565 0.00560 -0.11788 D19 -1.45202 0.00092 0.00000 -0.02222 -0.02150 -1.47352 D20 0.32525 -0.00037 0.00000 0.00400 0.00400 0.32925 D21 3.12514 0.00038 0.00000 0.00021 0.00035 3.12549 D22 0.92043 0.00213 0.00000 -0.00329 -0.00370 0.91673 D23 -0.17672 -0.00021 0.00000 0.00278 0.00269 -0.17403 D24 3.00880 0.00075 0.00000 -0.01001 -0.01024 2.99856 D25 -2.12970 0.00166 0.00000 0.00297 0.00279 -2.12691 D26 3.05633 -0.00069 0.00000 0.00905 0.00918 3.06551 D27 -0.04133 0.00027 0.00000 -0.00374 -0.00375 -0.04508 D28 -0.00953 0.00022 0.00000 -0.00198 -0.00208 -0.01161 D29 3.11961 0.00019 0.00000 -0.00219 -0.00229 3.11732 D30 -3.11178 -0.00022 0.00000 0.00276 0.00286 -3.10892 D31 0.01736 -0.00025 0.00000 0.00255 0.00265 0.02001 D32 0.43297 -0.00120 0.00000 0.00271 0.00271 0.43568 D33 -2.75833 -0.00139 0.00000 -0.00116 -0.00093 -2.75925 D34 -2.74582 -0.00077 0.00000 -0.00171 -0.00191 -2.74773 D35 0.34606 -0.00096 0.00000 -0.00558 -0.00554 0.34052 D36 1.91509 -0.00190 0.00000 0.00261 0.00325 1.91835 D37 3.08072 0.00112 0.00000 -0.00030 -0.00046 3.08026 D38 -0.10277 0.00020 0.00000 0.01195 0.01192 -0.09085 D39 -1.18989 -0.00233 0.00000 0.00696 0.00780 -1.18210 D40 -0.02426 0.00070 0.00000 0.00406 0.00408 -0.02018 D41 3.07543 -0.00022 0.00000 0.01630 0.01646 3.09189 D42 3.12573 -0.00003 0.00000 0.00386 0.00399 3.12972 D43 0.00594 -0.00006 0.00000 0.00096 0.00109 0.00703 D44 0.03689 0.00015 0.00000 0.00771 0.00758 0.04446 D45 -3.08290 0.00012 0.00000 0.00481 0.00467 -3.07823 D46 1.38146 -0.00050 0.00000 -0.00229 -0.00299 1.37847 D47 -0.51048 0.00079 0.00000 0.00114 0.00100 -0.50949 D48 2.95820 0.00011 0.00000 0.00299 0.00262 2.96082 D49 -1.80877 -0.00067 0.00000 -0.00600 -0.00647 -1.81524 D50 2.58246 0.00062 0.00000 -0.00257 -0.00248 2.57999 D51 -0.23203 -0.00006 0.00000 -0.00072 -0.00085 -0.23289 Item Value Threshold Converged? Maximum Force 0.000935 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.143957 0.001800 NO RMS Displacement 0.025987 0.001200 NO Predicted change in Energy=-8.045918D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.872208 0.166436 -0.370391 2 8 0 0.710678 -0.553524 -0.890277 3 8 0 2.845172 0.284475 -1.430275 4 6 0 0.017820 -1.364754 1.448100 5 1 0 0.596726 -2.033321 2.081266 6 6 0 -0.958945 -1.955298 0.544126 7 1 0 -1.080874 -3.034983 0.559365 8 6 0 -1.526502 0.300134 -0.340705 9 6 0 -2.119058 1.040125 -1.289952 10 1 0 -2.064265 2.117195 -1.330976 11 1 0 -2.692422 0.614632 -2.100398 12 6 0 -0.714759 0.889552 0.753753 13 6 0 -0.874329 2.145690 1.194209 14 1 0 -0.296976 2.578965 1.995238 15 1 0 -1.610312 2.826119 0.791879 16 6 0 0.254423 -0.029410 1.391543 17 1 0 0.972920 0.439246 2.070999 18 6 0 -1.599178 -1.171954 -0.354237 19 1 0 -2.233690 -1.608429 -1.127462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.462113 0.000000 3 O 1.443588 2.355824 0.000000 4 C 3.014998 2.570244 4.358776 0.000000 5 H 3.532196 3.321573 4.770598 1.087664 0.000000 6 C 3.654247 2.609621 4.835923 1.456015 2.188378 7 H 4.453563 3.386555 5.512831 2.187839 2.476661 8 C 3.401468 2.456774 4.505435 2.890780 3.977317 9 C 4.187975 3.272134 5.023374 4.224526 5.309111 10 H 4.497111 3.876502 5.241307 4.917552 5.995920 11 H 4.902005 3.796060 5.587756 4.884180 5.942765 12 C 2.911872 2.610972 4.220096 2.469957 3.467776 13 C 3.729462 3.760729 4.918001 3.630924 4.518296 14 H 4.015203 4.376533 5.183813 3.993917 4.698859 15 H 4.533513 4.431549 5.590104 4.543661 5.490692 16 C 2.399999 2.385280 3.843587 1.357322 2.146752 17 H 2.616014 3.134248 3.973437 2.134159 2.501042 18 C 3.720493 2.450557 4.799093 2.429048 3.390519 19 H 4.536706 3.136620 5.428593 3.429606 4.299735 6 7 8 9 10 6 C 0.000000 7 H 1.086655 0.000000 8 C 2.488378 3.483062 0.000000 9 C 3.698955 4.593942 1.341558 0.000000 10 H 4.617677 5.575427 2.138115 1.079243 0.000000 11 H 4.074677 4.794905 2.134197 1.080099 1.801190 12 C 2.862995 3.946366 1.484647 2.484242 2.770265 13 C 4.153055 5.223510 2.487442 2.990431 2.791652 14 H 4.806606 5.847447 3.487324 4.059616 3.794766 15 H 4.831937 5.889557 2.769543 2.789734 2.283673 16 C 2.428872 3.392492 2.506187 3.737343 4.170892 17 H 3.434716 4.309683 3.476029 4.606232 4.859366 18 C 1.352990 2.138734 1.473944 2.457465 3.462489 19 H 2.130611 2.491872 2.182136 2.656009 3.735023 11 12 13 14 15 11 H 0.000000 12 C 3.483232 0.000000 13 C 4.062516 1.340651 0.000000 14 H 5.135270 2.137742 1.078291 0.000000 15 H 3.798276 2.133954 1.080058 1.798336 0.000000 16 C 4.614362 1.480062 2.458472 2.733516 3.462786 17 H 5.555721 2.187732 2.663276 2.489332 3.742513 18 C 2.726930 2.501929 3.732272 4.613584 4.159122 19 H 2.469623 3.476497 4.618596 5.571031 4.872134 16 17 18 19 16 C 0.000000 17 H 1.094320 0.000000 18 C 2.790876 3.885025 0.000000 19 H 3.876776 4.970460 1.091326 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 1.842095 0.230753 0.041702 2 8 0 0.833529 -0.374424 -0.826820 3 8 0 2.990404 0.571032 -0.764241 4 6 0 -0.248204 -1.654461 1.121900 5 1 0 0.231669 -2.435225 1.707684 6 6 0 -1.009294 -2.052663 -0.053752 7 1 0 -1.081858 -3.113128 -0.279512 8 6 0 -1.504109 0.332817 -0.560371 9 6 0 -1.941269 1.248480 -1.437999 10 1 0 -1.929605 2.311249 -1.250514 11 1 0 -2.331797 0.995212 -2.412657 12 6 0 -0.940668 0.689587 0.766063 13 6 0 -1.238085 1.826989 1.410428 14 1 0 -0.842233 2.089837 2.378376 15 1 0 -1.915997 2.570772 1.018323 16 6 0 -0.067190 -0.334551 1.381500 17 1 0 0.488349 -0.011101 2.267103 18 6 0 -1.504799 -1.105376 -0.883031 19 1 0 -1.961806 -1.377463 -1.835977 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3966998 0.8774320 0.7989933 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 343.2495902227 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999828 0.010613 -0.002539 -0.014978 Ang= 2.12 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) = 0.342005417372E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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 -0.001034920 -0.017986852 -0.052996676 2 8 0.012909342 0.004785926 -0.002811415 3 8 0.014233921 0.012088163 0.016488920 4 6 -0.001129973 0.000384912 -0.000530701 5 1 -0.000168706 0.000067733 -0.000067353 6 6 -0.000225260 0.001131007 -0.000514434 7 1 -0.000079443 0.000133863 0.000071550 8 6 0.000285873 -0.000682452 -0.001118380 9 6 -0.001371790 0.000266748 0.000250026 10 1 -0.000001852 0.000010547 -0.000032010 11 1 -0.000004717 0.000035492 -0.000017753 12 6 0.000703463 0.000929085 0.001246958 13 6 0.000738564 0.000770734 -0.000299884 14 1 -0.000063064 -0.000019169 -0.000002886 15 1 0.000032141 0.000007042 0.000029121 16 6 -0.015599324 0.003982766 0.036859651 17 1 0.000081525 -0.000428986 0.000246919 18 6 -0.009208830 -0.005121672 0.003239562 19 1 -0.000096951 -0.000354889 -0.000041217 ------------------------------------------------------------------- Cartesian Forces: Max 0.052996676 RMS 0.010002109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033100222 RMS 0.003663615 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 61 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 --- -0.02180 -0.00036 0.01097 0.01149 0.01697 Eigenvalues --- 0.01789 0.01917 0.02010 0.02091 0.02286 Eigenvalues --- 0.02440 0.02812 0.03993 0.04468 0.04540 Eigenvalues --- 0.04953 0.05753 0.07456 0.08123 0.08564 Eigenvalues --- 0.08617 0.10055 0.10412 0.10734 0.10815 Eigenvalues --- 0.10912 0.11765 0.12951 0.15448 0.16096 Eigenvalues --- 0.17826 0.26019 0.26228 0.26846 0.26894 Eigenvalues --- 0.26955 0.27739 0.27940 0.28036 0.35592 Eigenvalues --- 0.36454 0.38528 0.40877 0.46353 0.52981 Eigenvalues --- 0.60500 0.66375 0.75368 0.768121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 A3 D6 D7 D8 1 0.53242 -0.40998 0.38954 0.38142 0.36614 D11 D9 D10 D2 D36 1 -0.12241 -0.12149 -0.10657 0.10105 0.08285 RFO step: Lambda0=1.137874322D-04 Lambda=-7.42718663D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04465877 RMS(Int)= 0.05958863 Iteration 2 RMS(Cart)= 0.01108466 RMS(Int)= 0.02118473 Iteration 3 RMS(Cart)= 0.00151627 RMS(Int)= 0.00252829 Iteration 4 RMS(Cart)= 0.00029849 RMS(Int)= 0.00245729 Iteration 5 RMS(Cart)= 0.00002803 RMS(Int)= 0.00245700 Iteration 6 RMS(Cart)= 0.00000010 RMS(Int)= 0.00245700 Iteration 1 RMS(Cart)= 0.00003018 RMS(Int)= 0.00001271 Iteration 2 RMS(Cart)= 0.00000677 RMS(Int)= 0.00001383 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00001441 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00001457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76299 -0.00136 0.00000 -0.01108 -0.01099 2.75200 R2 2.72799 -0.00152 0.00000 -0.00437 -0.00437 2.72361 R3 4.53534 0.03310 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01453 0.00000 0.00000 0.00000 4.63088 R5 2.05539 -0.00017 0.00000 0.00040 0.00040 2.05579 R6 2.75147 -0.00078 0.00000 -0.01009 -0.01123 2.74024 R7 2.56497 -0.00081 0.00000 -0.00354 -0.00410 2.56086 R8 2.05348 -0.00012 0.00000 -0.00019 -0.00019 2.05329 R9 2.55678 -0.00133 0.00000 -0.00782 -0.00838 2.54841 R10 2.53518 0.00064 0.00000 0.00128 0.00128 2.53646 R11 2.80558 0.00219 0.00000 0.01659 0.01751 2.82308 R12 2.78535 0.00057 0.00000 0.00765 0.00838 2.79373 R13 2.03947 0.00001 0.00000 0.00011 0.00011 2.03959 R14 2.04109 0.00000 0.00000 -0.00049 -0.00049 2.04060 R15 2.53346 0.00054 0.00000 -0.00019 -0.00019 2.53328 R16 2.79691 0.00006 0.00000 0.00369 0.00384 2.80075 R17 2.03767 -0.00004 0.00000 -0.00049 -0.00049 2.03718 R18 2.04101 -0.00003 0.00000 -0.00034 -0.00034 2.04068 R19 2.06796 0.00002 0.00000 0.00092 0.00092 2.06889 R20 2.06231 0.00023 0.00000 0.00195 0.00195 2.06426 A1 1.89087 0.00308 0.00000 -0.03553 -0.02681 1.86406 A2 1.25072 -0.00301 0.00000 0.03526 0.02755 1.27827 A3 3.14140 0.00148 0.00000 -0.00620 -0.00503 3.13636 A4 2.49029 0.00186 0.00000 -0.00885 -0.02530 2.46499 A5 2.05915 -0.00020 0.00000 -0.00402 -0.00419 2.05495 A6 2.13673 0.00009 0.00000 -0.00283 -0.00282 2.13391 A7 2.08299 0.00010 0.00000 0.00678 0.00679 2.08978 A8 2.05958 -0.00019 0.00000 0.00078 0.00064 2.06022 A9 2.08847 0.00061 0.00000 -0.00019 -0.00032 2.08815 A10 2.13114 -0.00038 0.00000 0.00075 0.00078 2.13192 A11 2.14614 0.00042 0.00000 0.00164 0.00118 2.14732 A12 2.12072 0.00001 0.00000 -0.00261 -0.00304 2.11768 A13 2.01555 -0.00041 0.00000 0.00182 0.00246 2.01801 A14 2.15910 0.00001 0.00000 -0.00197 -0.00198 2.15712 A15 2.15089 0.00004 0.00000 0.00136 0.00135 2.15224 A16 1.97314 -0.00005 0.00000 0.00054 0.00053 1.97367 A17 2.15208 0.00057 0.00000 0.00320 0.00422 2.15630 A18 2.01440 -0.00051 0.00000 -0.00983 -0.01169 2.00271 A19 2.11545 -0.00007 0.00000 0.00674 0.00762 2.12307 A20 2.16135 0.00000 0.00000 0.00128 0.00128 2.16262 A21 2.15197 0.00003 0.00000 -0.00092 -0.00092 2.15104 A22 1.96974 -0.00003 0.00000 -0.00035 -0.00035 1.96939 A23 1.80120 -0.00080 0.00000 -0.06279 -0.06547 1.73573 A24 1.64525 -0.00145 0.00000 0.05643 0.05509 1.70034 A25 1.54909 0.00148 0.00000 0.01269 0.01565 1.56475 A26 2.11140 0.00047 0.00000 0.00337 0.00467 2.11607 A27 2.10587 -0.00016 0.00000 -0.00579 -0.00682 2.09905 A28 2.01705 -0.00004 0.00000 0.00154 0.00155 2.01860 A29 1.41550 0.00197 0.00000 0.03534 0.03439 1.44988 A30 1.26976 0.00086 0.00000 -0.02054 -0.02352 1.24623 A31 2.08746 -0.00216 0.00000 -0.00147 0.00209 2.08955 A32 2.15174 0.00004 0.00000 0.00036 0.00023 2.15197 A33 2.11065 -0.00032 0.00000 -0.01102 -0.01182 2.09883 A34 2.02041 0.00025 0.00000 0.01017 0.01099 2.03140 D1 -2.96319 -0.00174 0.00000 -0.28188 -0.28194 3.03806 D2 0.17820 -0.00018 0.00000 -0.28841 -0.28714 -0.10894 D3 0.95173 -0.00072 0.00000 0.15018 0.15244 1.10417 D4 -1.19854 -0.00054 0.00000 0.14328 0.14726 -1.05128 D5 3.06795 -0.00059 0.00000 0.14017 0.14216 -3.07307 D6 2.47204 -0.00010 0.00000 0.34540 0.34490 2.81694 D7 0.32177 0.00008 0.00000 0.33850 0.33972 0.66148 D8 -1.69493 0.00003 0.00000 0.33538 0.33462 -1.36031 D9 -1.22340 0.00067 0.00000 0.31567 0.31329 -0.91011 D10 1.02929 -0.00071 0.00000 0.30677 0.30575 1.33504 D11 2.95447 0.00026 0.00000 0.30863 0.30673 -3.02198 D12 0.02365 0.00094 0.00000 0.01457 0.01449 0.03813 D13 -3.02399 0.00048 0.00000 -0.00124 0.00039 -3.02360 D14 3.06797 0.00073 0.00000 0.01363 0.01187 3.07984 D15 0.02034 0.00027 0.00000 -0.00218 -0.00223 0.01810 D16 1.56629 0.00162 0.00000 -0.02889 -0.02646 1.53983 D17 -2.91412 -0.00052 0.00000 -0.00053 -0.00148 -2.91560 D18 -0.11788 0.00039 0.00000 -0.00324 -0.00324 -0.12112 D19 -1.47352 0.00186 0.00000 -0.02786 -0.02367 -1.49720 D20 0.32925 -0.00029 0.00000 0.00049 0.00130 0.33056 D21 3.12549 0.00063 0.00000 -0.00222 -0.00045 3.12504 D22 0.91673 0.00233 0.00000 0.00432 -0.00074 0.91600 D23 -0.17403 -0.00039 0.00000 0.00225 0.00191 -0.17212 D24 2.99856 0.00093 0.00000 0.02205 0.02030 3.01887 D25 -2.12691 0.00184 0.00000 -0.01216 -0.01543 -2.14234 D26 3.06551 -0.00089 0.00000 -0.01423 -0.01278 3.05273 D27 -0.04508 0.00043 0.00000 0.00557 0.00561 -0.03947 D28 -0.01161 0.00028 0.00000 0.01878 0.01813 0.00652 D29 3.11732 0.00026 0.00000 0.01123 0.01057 3.12789 D30 -3.10892 -0.00025 0.00000 -0.00557 -0.00491 -3.11383 D31 0.02001 -0.00027 0.00000 -0.01312 -0.01246 0.00754 D32 0.43568 -0.00145 0.00000 -0.03229 -0.03241 0.40327 D33 -2.75925 -0.00159 0.00000 -0.02982 -0.02902 -2.78828 D34 -2.74773 -0.00094 0.00000 -0.00940 -0.01071 -2.75845 D35 0.34052 -0.00108 0.00000 -0.00693 -0.00733 0.33319 D36 1.91835 -0.00214 0.00000 -0.00608 -0.00332 1.91502 D37 3.08026 0.00123 0.00000 0.02389 0.02303 3.10329 D38 -0.09085 -0.00004 0.00000 0.00470 0.00492 -0.08593 D39 -1.18210 -0.00265 0.00000 -0.02872 -0.02472 -1.20681 D40 -0.02018 0.00072 0.00000 0.00126 0.00163 -0.01855 D41 3.09189 -0.00055 0.00000 -0.01793 -0.01648 3.07542 D42 3.12972 -0.00012 0.00000 -0.01163 -0.01117 3.11855 D43 0.00703 -0.00008 0.00000 -0.01203 -0.01157 -0.00454 D44 0.04446 0.00004 0.00000 -0.01374 -0.01420 0.03026 D45 -3.07823 0.00008 0.00000 -0.01414 -0.01461 -3.09284 D46 1.37847 -0.00092 0.00000 -0.03019 -0.03417 1.34430 D47 -0.50949 0.00087 0.00000 0.00709 0.00681 -0.50268 D48 2.96082 0.00003 0.00000 0.01108 0.01011 2.97093 D49 -1.81524 -0.00103 0.00000 -0.02789 -0.03096 -1.84620 D50 2.57999 0.00076 0.00000 0.00940 0.01002 2.59001 D51 -0.23289 -0.00008 0.00000 0.01339 0.01332 -0.21957 Item Value Threshold Converged? Maximum Force 0.002104 0.000450 NO RMS Force 0.000530 0.000300 NO Maximum Displacement 0.318133 0.001800 NO RMS Displacement 0.052498 0.001200 NO Predicted change in Energy=-6.672050D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.911071 0.064039 -0.343031 2 8 0 0.691879 -0.450684 -0.950841 3 8 0 2.905972 0.116127 -1.384534 4 6 0 0.031942 -1.347029 1.429595 5 1 0 0.619652 -2.013866 2.056812 6 6 0 -0.927752 -1.945373 0.522022 7 1 0 -1.040100 -3.025998 0.537109 8 6 0 -1.529679 0.308715 -0.344051 9 6 0 -2.156800 1.042959 -1.276360 10 1 0 -2.125521 2.121348 -1.307871 11 1 0 -2.730440 0.612291 -2.083523 12 6 0 -0.723579 0.910757 0.760268 13 6 0 -0.893877 2.164492 1.203241 14 1 0 -0.329649 2.598058 2.013067 15 1 0 -1.627121 2.842862 0.792987 16 6 0 0.252048 -0.010470 1.389623 17 1 0 0.963214 0.452591 2.081304 18 6 0 -1.577612 -1.168685 -0.368509 19 1 0 -2.215011 -1.621237 -1.131505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456297 0.000000 3 O 1.441273 2.326278 0.000000 4 C 2.943542 2.627818 4.280209 0.000000 5 H 3.427053 3.390387 4.648331 1.087877 0.000000 6 C 3.583987 2.650778 4.752070 1.450075 2.180534 7 H 4.362612 3.441800 5.397883 2.182829 2.467526 8 C 3.449439 2.424913 4.560120 2.885475 3.972172 9 C 4.286836 3.232941 5.148046 4.221946 5.306873 10 H 4.632225 3.831522 5.416891 4.917114 5.996421 11 H 4.987335 3.758344 5.701219 4.879723 5.938198 12 C 2.979191 2.604791 4.290134 2.473137 3.469686 13 C 3.830221 3.740834 5.033014 3.638565 4.525266 14 H 4.122291 4.372997 5.307817 4.004360 4.708814 15 H 4.640172 4.389322 5.720631 4.551148 5.498459 16 C 2.400000 2.421779 3.841261 1.355151 2.143331 17 H 2.631883 3.175442 3.987424 2.128525 2.490390 18 C 3.700157 2.450556 4.773423 2.419845 3.380012 19 H 4.526190 3.138924 5.413587 3.418073 4.284255 6 7 8 9 10 6 C 0.000000 7 H 1.086555 0.000000 8 C 2.488636 3.483739 0.000000 9 C 3.697954 4.592614 1.342236 0.000000 10 H 4.617508 5.574698 2.137666 1.079303 0.000000 11 H 4.071879 4.791880 2.135357 1.079837 1.801337 12 C 2.873313 3.955759 1.493912 2.493883 2.776359 13 C 4.166077 5.235103 2.498453 3.000206 2.797229 14 H 4.819098 5.857747 3.498167 4.071505 3.805396 15 H 4.846621 5.903692 2.779254 2.793280 2.276531 16 C 2.426625 3.389666 2.506403 3.744293 4.180186 17 H 3.428897 4.300975 3.481029 4.621356 4.879707 18 C 1.348558 2.135106 1.478379 2.459882 3.465100 19 H 2.120437 2.477508 2.194191 2.668765 3.747806 11 12 13 14 15 11 H 0.000000 12 C 3.493382 0.000000 13 C 4.072482 1.340551 0.000000 14 H 5.146758 2.138147 1.078032 0.000000 15 H 3.803560 2.133187 1.079880 1.797765 0.000000 16 C 4.620153 1.482092 2.465430 2.744353 3.468249 17 H 5.569054 2.190964 2.674021 2.505829 3.752731 18 C 2.728032 2.515470 3.748061 4.627923 4.176605 19 H 2.482066 3.494877 4.639846 5.589756 4.896678 16 17 18 19 16 C 0.000000 17 H 1.094808 0.000000 18 C 2.789291 3.884059 0.000000 19 H 3.877762 4.972325 1.092357 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 1.853001 0.291213 0.032876 2 8 0 0.826312 -0.231524 -0.857886 3 8 0 2.995393 0.606154 -0.787503 4 6 0 -0.110930 -1.561261 1.205801 5 1 0 0.439762 -2.262170 1.829452 6 6 0 -0.822989 -2.092756 0.059851 7 1 0 -0.802920 -3.167202 -0.100663 8 6 0 -1.541886 0.204479 -0.571978 9 6 0 -2.087899 1.017398 -1.489926 10 1 0 -2.184209 2.084605 -1.360749 11 1 0 -2.459900 0.670985 -2.442638 12 6 0 -1.013697 0.693043 0.737256 13 6 0 -1.408723 1.836223 1.315334 14 1 0 -1.046731 2.184155 2.269303 15 1 0 -2.139776 2.499376 0.877237 16 6 0 -0.052793 -0.221167 1.398678 17 1 0 0.469226 0.188897 2.269280 18 6 0 -1.403496 -1.247100 -0.815641 19 1 0 -1.842625 -1.628244 -1.740378 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4162834 0.8594691 0.7925146 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9073176814 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999075 0.029549 -0.000955 -0.031237 Ang= 4.93 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) = 0.343498685452E-01 A.U. after 16 cycles NFock= 15 Conv=0.41D-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 -0.000268139 -0.011310806 -0.051521036 2 8 0.003160790 0.001162255 -0.000663443 3 8 0.021473268 0.009973953 0.015847738 4 6 0.001771921 -0.001126346 0.001077453 5 1 0.000081324 -0.000104544 0.000563533 6 6 -0.000312913 -0.002735233 0.001350189 7 1 0.000072751 -0.000358214 -0.000152407 8 6 0.000439703 0.000189897 0.002024773 9 6 0.000160803 -0.000402178 0.001424471 10 1 -0.000098275 -0.000008421 0.000012551 11 1 0.000095088 -0.000043451 0.000002387 12 6 -0.000655326 -0.003422366 -0.003646320 13 6 0.000812234 -0.000950781 -0.000780878 14 1 0.000279194 -0.000044551 -0.000175053 15 1 -0.000206605 -0.000044256 0.000097790 16 6 -0.014920068 0.007244088 0.035421613 17 1 -0.000055976 0.000493158 -0.000255047 18 6 -0.012087819 0.000106856 0.000261499 19 1 0.000258043 0.001380941 -0.000889813 ------------------------------------------------------------------- Cartesian Forces: Max 0.051521036 RMS 0.009674338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032605833 RMS 0.003777158 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 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 --- -0.02505 -0.00004 0.01100 0.01149 0.01705 Eigenvalues --- 0.01799 0.01914 0.02032 0.02094 0.02289 Eigenvalues --- 0.02472 0.02791 0.03946 0.04467 0.04541 Eigenvalues --- 0.05160 0.05718 0.07379 0.08047 0.08564 Eigenvalues --- 0.08611 0.09953 0.10403 0.10725 0.10807 Eigenvalues --- 0.10906 0.11599 0.12950 0.15299 0.16075 Eigenvalues --- 0.17784 0.26022 0.26227 0.26846 0.26895 Eigenvalues --- 0.26955 0.27740 0.27940 0.28035 0.35454 Eigenvalues --- 0.36461 0.38584 0.40895 0.46431 0.52988 Eigenvalues --- 0.60518 0.66461 0.75369 0.768101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D7 A3 D8 1 0.43922 0.43851 0.43014 -0.42032 0.41938 A1 D36 D38 D32 D33 1 0.10474 0.08842 0.08350 -0.08283 -0.07883 RFO step: Lambda0=1.346173449D-03 Lambda=-2.23508006D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00343844 RMS(Int)= 0.03198560 Iteration 2 RMS(Cart)= 0.00133658 RMS(Int)= 0.03042151 Iteration 3 RMS(Cart)= 0.00120118 RMS(Int)= 0.02899931 Iteration 4 RMS(Cart)= 0.00108493 RMS(Int)= 0.02768625 Iteration 5 RMS(Cart)= 0.00098315 RMS(Int)= 0.02644322 Iteration 6 RMS(Cart)= 0.00089139 RMS(Int)= 0.02518923 Iteration 7 RMS(Cart)= 0.00080246 RMS(Int)= 0.02329199 Iteration 8 RMS(Cart)= 0.00066701 RMS(Int)= 0.51731992 Iteration 9 RMS(Cart)= 0.00148001 RMS(Int)= 0.51330167 Iteration 10 RMS(Cart)= 0.00133342 RMS(Int)= 0.50825284 Iteration 11 RMS(Cart)= 0.00129558 RMS(Int)= 0.49637535 Iteration 12 RMS(Cart)= 0.00139473 RMS(Int)= 0.49247766 Iteration 13 RMS(Cart)= 0.00129078 RMS(Int)= 0.48850110 Iteration 14 RMS(Cart)= 0.00419443 RMS(Int)= 0.47031666 Iteration 15 RMS(Cart)= 0.00873066 RMS(Int)= 0.43809991 Iteration 16 RMS(Cart)= 0.00183193 RMS(Int)= 0.40839333 Iteration 17 RMS(Cart)= 0.00000992 RMS(Int)= 0.40567778 New curvilinear step failed, DQL= 7.21D-01 SP=-9.98D-01. ITry= 1 IFail=1 DXMaxC= 1.21D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00309459 RMS(Int)= 0.02892087 Iteration 2 RMS(Cart)= 0.00108930 RMS(Int)= 0.02767878 Iteration 3 RMS(Cart)= 0.00099241 RMS(Int)= 0.02654249 Iteration 4 RMS(Cart)= 0.00090816 RMS(Int)= 0.02549508 Iteration 5 RMS(Cart)= 0.00083412 RMS(Int)= 0.02452132 Iteration 6 RMS(Cart)= 0.00076832 RMS(Int)= 0.02360569 Iteration 7 RMS(Cart)= 0.00070901 RMS(Int)= 0.02272804 Iteration 8 RMS(Cart)= 0.00065435 RMS(Int)= 0.02184754 Iteration 9 RMS(Cart)= 0.00060134 RMS(Int)= 0.02076098 Iteration 10 RMS(Cart)= 0.00053672 RMS(Int)= 0.51766048 Iteration 11 RMS(Cart)= 0.00126947 RMS(Int)= 0.50842049 Iteration 12 RMS(Cart)= 0.00117118 RMS(Int)= 0.50522378 Iteration 13 RMS(Cart)= 0.00111893 RMS(Int)= 0.49888012 Iteration 14 RMS(Cart)= 0.00128397 RMS(Int)= 0.49482968 Iteration 15 RMS(Cart)= 0.00188357 RMS(Int)= 0.48799911 Iteration 16 RMS(Cart)= 0.00560343 RMS(Int)= 0.46344867 Iteration 17 RMS(Cart)= 0.00627407 RMS(Int)= 0.43035680 Iteration 18 RMS(Cart)= 0.00057189 RMS(Int)= 0.42463641 Iteration 19 RMS(Cart)= 0.00012698 RMS(Int)= 0.42105218 Iteration 20 RMS(Cart)= 0.00010415 RMS(Int)= 0.41774820 Iteration 21 RMS(Cart)= 0.00008825 RMS(Int)= 0.41461165 Iteration 22 RMS(Cart)= 0.00007677 RMS(Int)= 0.41155721 Iteration 23 RMS(Cart)= 0.00006832 RMS(Int)= 0.40851435 Iteration 24 RMS(Cart)= 0.00006233 RMS(Int)= 0.40540704 Iteration 25 RMS(Cart)= 0.00008595 RMS(Int)= 0.40130848 Iteration 26 RMS(Cart)= 0.00003147 RMS(Int)= 0.39847455 Iteration 27 RMS(Cart)= 0.00005349 RMS(Int)= 0.39582412 Iteration 28 RMS(Cart)= 0.00014694 RMS(Int)= 0.39302555 Iteration 29 RMS(Cart)= 0.00068055 RMS(Int)= 0.38747691 Iteration 30 RMS(Cart)= 0.00022332 RMS(Int)= 0.38345895 Iteration 31 RMS(Cart)= 0.00033405 RMS(Int)= 0.38027133 Iteration 32 RMS(Cart)= 0.00029146 RMS(Int)= 0.37696717 Iteration 33 RMS(Cart)= 0.00026391 RMS(Int)= 0.37395792 Iteration 34 RMS(Cart)= 0.00021617 RMS(Int)= 0.37096649 Iteration 35 RMS(Cart)= 0.00018029 RMS(Int)= 0.36810450 Iteration 36 RMS(Cart)= 0.00014313 RMS(Int)= 0.36525322 Iteration 37 RMS(Cart)= 0.00011680 RMS(Int)= 0.36247754 Iteration 38 RMS(Cart)= 0.00008801 RMS(Int)= 0.35969167 Iteration 39 RMS(Cart)= 0.00007357 RMS(Int)= 0.35697833 Iteration 40 RMS(Cart)= 0.00004804 RMS(Int)= 0.35421943 Iteration 41 RMS(Cart)= 0.00005760 RMS(Int)= 0.35158892 Iteration 42 RMS(Cart)= 0.00002352 RMS(Int)= 0.34878580 Iteration 43 RMS(Cart)= 0.00009111 RMS(Int)= 0.34637731 Iteration 44 RMS(Cart)= 0.00012702 RMS(Int)= 0.34306877 New curvilinear step failed, DQL= 4.46D+00 SP=-9.97D-01. ITry= 2 IFail=1 DXMaxC= 1.11D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00275075 RMS(Int)= 0.02581562 Iteration 2 RMS(Cart)= 0.00086549 RMS(Int)= 0.02484825 Iteration 3 RMS(Cart)= 0.00079828 RMS(Int)= 0.02395521 Iteration 4 RMS(Cart)= 0.00073897 RMS(Int)= 0.02312699 Iteration 5 RMS(Cart)= 0.00068624 RMS(Int)= 0.02235549 Iteration 6 RMS(Cart)= 0.00063904 RMS(Int)= 0.02163362 Iteration 7 RMS(Cart)= 0.00059654 RMS(Int)= 0.02095490 Iteration 8 RMS(Cart)= 0.00055802 RMS(Int)= 0.02031308 Iteration 9 RMS(Cart)= 0.00052283 RMS(Int)= 0.01970140 Iteration 10 RMS(Cart)= 0.00049040 RMS(Int)= 0.01911099 Iteration 11 RMS(Cart)= 0.00046006 RMS(Int)= 0.01852582 Iteration 12 RMS(Cart)= 0.00043083 RMS(Int)= 0.01789610 Iteration 13 RMS(Cart)= 0.00040000 RMS(Int)= 0.01631696 Iteration 14 RMS(Cart)= 0.00031708 RMS(Int)= 0.52184309 Iteration 15 RMS(Cart)= 0.00105446 RMS(Int)= 0.51749440 Iteration 16 RMS(Cart)= 0.00097952 RMS(Int)= 0.48282325 Iteration 17 RMS(Cart)= 0.00123379 RMS(Int)= 0.47768931 Iteration 18 RMS(Cart)= 0.00171176 RMS(Int)= 0.46974210 Iteration 19 RMS(Cart)= 0.00855187 RMS(Int)= 0.43829153 Iteration 20 RMS(Cart)= 0.00007164 RMS(Int)= 0.40481334 Iteration 21 RMS(Cart)= 0.00006565 RMS(Int)= 0.39867520 Iteration 22 RMS(Cart)= 0.00036711 RMS(Int)= 0.39540457 Iteration 23 RMS(Cart)= 0.00018962 RMS(Int)= 0.39228516 Iteration 24 RMS(Cart)= 0.00016096 RMS(Int)= 0.38842942 Iteration 25 RMS(Cart)= 0.00022878 RMS(Int)= 0.38151608 Iteration 26 RMS(Cart)= 0.00034650 RMS(Int)= 0.36863457 Iteration 27 RMS(Cart)= 0.00050358 RMS(Int)= 0.35145044 Iteration 28 RMS(Cart)= 0.00066189 RMS(Int)= 0.33388454 Iteration 29 RMS(Cart)= 0.00072755 RMS(Int)= 0.31604830 Iteration 30 RMS(Cart)= 0.00056770 RMS(Int)= 0.30226940 Iteration 31 RMS(Cart)= 0.00038856 RMS(Int)= 0.29175431 Iteration 32 RMS(Cart)= 0.00019352 RMS(Int)= 0.28755132 Iteration 33 RMS(Cart)= 0.00018871 RMS(Int)= 0.28397422 Iteration 34 RMS(Cart)= 0.00019750 RMS(Int)= 0.27992086 Iteration 35 RMS(Cart)= 0.00013438 RMS(Int)= 0.27557179 Iteration 36 RMS(Cart)= 0.00019152 RMS(Int)= 0.26996214 Iteration 37 RMS(Cart)= 0.00027671 RMS(Int)= 0.25957337 Iteration 38 RMS(Cart)= 0.00004897 RMS(Int)= 0.25698175 Iteration 39 RMS(Cart)= 0.00010227 RMS(Int)= 0.25428574 Iteration 40 RMS(Cart)= 0.00030295 RMS(Int)= 0.23729358 Iteration 41 RMS(Cart)= 0.00004563 RMS(Int)= 0.23463627 Iteration 42 RMS(Cart)= 0.00003449 RMS(Int)= 0.23210273 Iteration 43 RMS(Cart)= 0.00001490 RMS(Int)= 0.22978419 Iteration 44 RMS(Cart)= 0.00007287 RMS(Int)= 0.22689380 Iteration 45 RMS(Cart)= 0.00009286 RMS(Int)= 0.22430075 Iteration 46 RMS(Cart)= 0.00012377 RMS(Int)= 0.22093236 New curvilinear step failed: FormB failed. ITry= 3 IFail=2 DXMaxC= 9.48D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00240690 RMS(Int)= 0.02267510 Iteration 2 RMS(Cart)= 0.00066613 RMS(Int)= 0.02194185 Iteration 3 RMS(Cart)= 0.00062149 RMS(Int)= 0.02125798 Iteration 4 RMS(Cart)= 0.00058143 RMS(Int)= 0.02061823 Iteration 5 RMS(Cart)= 0.00054531 RMS(Int)= 0.02001805 Iteration 6 RMS(Cart)= 0.00051259 RMS(Int)= 0.01945351 Iteration 7 RMS(Cart)= 0.00048283 RMS(Int)= 0.01892114 Iteration 8 RMS(Cart)= 0.00045566 RMS(Int)= 0.01841788 Iteration 9 RMS(Cart)= 0.00043077 RMS(Int)= 0.01794100 Iteration 10 RMS(Cart)= 0.00040788 RMS(Int)= 0.01748798 Iteration 11 RMS(Cart)= 0.00038675 RMS(Int)= 0.01705651 Iteration 12 RMS(Cart)= 0.00036719 RMS(Int)= 0.01664435 Iteration 13 RMS(Cart)= 0.00034901 RMS(Int)= 0.01624924 Iteration 14 RMS(Cart)= 0.00033202 RMS(Int)= 0.01586867 Iteration 15 RMS(Cart)= 0.00031608 RMS(Int)= 0.01549947 Iteration 16 RMS(Cart)= 0.00030097 RMS(Int)= 0.01513672 Iteration 17 RMS(Cart)= 0.00028647 RMS(Int)= 0.01477009 Iteration 18 RMS(Cart)= 0.00027210 RMS(Int)= 0.01436326 Iteration 19 RMS(Cart)= 0.00025634 RMS(Int)= 0.01268017 Iteration 20 RMS(Cart)= 0.00018370 RMS(Int)= 0.52440119 Iteration 21 RMS(Cart)= 0.00084628 RMS(Int)= 0.51903132 Iteration 22 RMS(Cart)= 0.00077718 RMS(Int)= 0.51525149 Iteration 23 RMS(Cart)= 0.00073823 RMS(Int)= 0.51136503 Iteration 24 RMS(Cart)= 0.00062689 RMS(Int)= 0.50656248 New curvilinear step failed, DQL= 5.36D+00 SP=-9.83D-01. ITry= 4 IFail=1 DXMaxC= 5.21D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00206302 RMS(Int)= 0.01950376 Iteration 2 RMS(Cart)= 0.00049221 RMS(Int)= 0.01896818 Iteration 3 RMS(Cart)= 0.00046417 RMS(Int)= 0.01846344 Iteration 4 RMS(Cart)= 0.00043859 RMS(Int)= 0.01798679 Iteration 5 RMS(Cart)= 0.00041519 RMS(Int)= 0.01753578 Iteration 6 RMS(Cart)= 0.00039370 RMS(Int)= 0.01710826 Iteration 7 RMS(Cart)= 0.00037392 RMS(Int)= 0.01670232 Iteration 8 RMS(Cart)= 0.00035566 RMS(Int)= 0.01631627 Iteration 9 RMS(Cart)= 0.00033876 RMS(Int)= 0.01594856 Iteration 10 RMS(Cart)= 0.00032308 RMS(Int)= 0.01559784 Iteration 11 RMS(Cart)= 0.00030850 RMS(Int)= 0.01526286 Iteration 12 RMS(Cart)= 0.00029492 RMS(Int)= 0.01494250 Iteration 13 RMS(Cart)= 0.00028224 RMS(Int)= 0.01463574 Iteration 14 RMS(Cart)= 0.00027039 RMS(Int)= 0.01434165 Iteration 15 RMS(Cart)= 0.00025928 RMS(Int)= 0.01405936 Iteration 16 RMS(Cart)= 0.00024885 RMS(Int)= 0.01378808 Iteration 17 RMS(Cart)= 0.00023904 RMS(Int)= 0.01352709 Iteration 18 RMS(Cart)= 0.00022980 RMS(Int)= 0.01327567 Iteration 19 RMS(Cart)= 0.00022109 RMS(Int)= 0.01303320 Iteration 20 RMS(Cart)= 0.00021285 RMS(Int)= 0.01279902 Iteration 21 RMS(Cart)= 0.00020505 RMS(Int)= 0.01257252 Iteration 22 RMS(Cart)= 0.00019765 RMS(Int)= 0.01235307 Iteration 23 RMS(Cart)= 0.00019061 RMS(Int)= 0.01213999 Iteration 24 RMS(Cart)= 0.00018391 RMS(Int)= 0.01193251 Iteration 25 RMS(Cart)= 0.00017749 RMS(Int)= 0.01172966 Iteration 26 RMS(Cart)= 0.00017133 RMS(Int)= 0.01153005 Iteration 27 RMS(Cart)= 0.00016537 RMS(Int)= 0.01133126 Iteration 28 RMS(Cart)= 0.00015952 RMS(Int)= 0.01112796 Iteration 29 RMS(Cart)= 0.00015362 RMS(Int)= 0.01090156 Iteration 30 RMS(Cart)= 0.00014709 RMS(Int)= 0.01028658 Iteration 31 RMS(Cart)= 0.00012823 RMS(Int)= 0.52476211 Iteration 32 RMS(Cart)= 0.00063570 RMS(Int)= 0.51337825 Iteration 33 RMS(Cart)= 0.00062432 RMS(Int)= 0.51038451 Iteration 34 RMS(Cart)= 0.00055530 RMS(Int)= 0.50636817 Iteration 35 RMS(Cart)= 0.00053331 RMS(Int)= 0.50320610 Iteration 36 RMS(Cart)= 0.00052139 RMS(Int)= 0.49997448 Iteration 37 RMS(Cart)= 0.00264498 RMS(Int)= 0.48633099 New curvilinear step failed, DQL= 3.04D+00 SP=-9.77D-01. ITry= 5 IFail=1 DXMaxC= 6.82D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00171922 RMS(Int)= 0.01630519 Iteration 2 RMS(Cart)= 0.00034450 RMS(Int)= 0.01593349 Iteration 3 RMS(Cart)= 0.00032816 RMS(Int)= 0.01557963 Iteration 4 RMS(Cart)= 0.00031301 RMS(Int)= 0.01524229 Iteration 5 RMS(Cart)= 0.00029895 RMS(Int)= 0.01492026 Iteration 6 RMS(Cart)= 0.00028587 RMS(Int)= 0.01461247 Iteration 7 RMS(Cart)= 0.00027367 RMS(Int)= 0.01431794 Iteration 8 RMS(Cart)= 0.00026228 RMS(Int)= 0.01403579 Iteration 9 RMS(Cart)= 0.00025161 RMS(Int)= 0.01376521 Iteration 10 RMS(Cart)= 0.00024162 RMS(Int)= 0.01350547 Iteration 11 RMS(Cart)= 0.00023223 RMS(Int)= 0.01325590 Iteration 12 RMS(Cart)= 0.00022341 RMS(Int)= 0.01301588 Iteration 13 RMS(Cart)= 0.00021509 RMS(Int)= 0.01278485 Iteration 14 RMS(Cart)= 0.00020726 RMS(Int)= 0.01256228 Iteration 15 RMS(Cart)= 0.00019986 RMS(Int)= 0.01234771 Iteration 16 RMS(Cart)= 0.00019286 RMS(Int)= 0.01214068 Iteration 17 RMS(Cart)= 0.00018624 RMS(Int)= 0.01194079 Iteration 18 RMS(Cart)= 0.00017997 RMS(Int)= 0.01174766 Iteration 19 RMS(Cart)= 0.00017402 RMS(Int)= 0.01156093 Iteration 20 RMS(Cart)= 0.00016837 RMS(Int)= 0.01138028 Iteration 21 RMS(Cart)= 0.00016299 RMS(Int)= 0.01120540 Iteration 22 RMS(Cart)= 0.00015788 RMS(Int)= 0.01103600 Iteration 23 RMS(Cart)= 0.00015301 RMS(Int)= 0.01087182 Iteration 24 RMS(Cart)= 0.00014837 RMS(Int)= 0.01071261 Iteration 25 RMS(Cart)= 0.00014395 RMS(Int)= 0.01055814 Iteration 26 RMS(Cart)= 0.00013972 RMS(Int)= 0.01040818 Iteration 27 RMS(Cart)= 0.00013568 RMS(Int)= 0.01026253 Iteration 28 RMS(Cart)= 0.00013182 RMS(Int)= 0.01012099 Iteration 29 RMS(Cart)= 0.00012812 RMS(Int)= 0.00998338 Iteration 30 RMS(Cart)= 0.00012458 RMS(Int)= 0.00984954 Iteration 31 RMS(Cart)= 0.00012118 RMS(Int)= 0.00971929 Iteration 32 RMS(Cart)= 0.00011793 RMS(Int)= 0.00959247 Iteration 33 RMS(Cart)= 0.00011480 RMS(Int)= 0.00946896 Iteration 34 RMS(Cart)= 0.00011180 RMS(Int)= 0.00934859 Iteration 35 RMS(Cart)= 0.00010891 RMS(Int)= 0.00923124 Iteration 36 RMS(Cart)= 0.00010614 RMS(Int)= 0.00911679 Iteration 37 RMS(Cart)= 0.00010347 RMS(Int)= 0.00900510 Iteration 38 RMS(Cart)= 0.00010090 RMS(Int)= 0.00889606 Iteration 39 RMS(Cart)= 0.00009842 RMS(Int)= 0.00878956 Iteration 40 RMS(Cart)= 0.00009603 RMS(Int)= 0.00868548 Iteration 41 RMS(Cart)= 0.00009372 RMS(Int)= 0.00858372 Iteration 42 RMS(Cart)= 0.00009150 RMS(Int)= 0.00848415 Iteration 43 RMS(Cart)= 0.00008934 RMS(Int)= 0.00838667 Iteration 44 RMS(Cart)= 0.00008726 RMS(Int)= 0.00829117 Iteration 45 RMS(Cart)= 0.00008525 RMS(Int)= 0.00819751 Iteration 46 RMS(Cart)= 0.00008329 RMS(Int)= 0.00810556 Iteration 47 RMS(Cart)= 0.00008140 RMS(Int)= 0.00801516 Iteration 48 RMS(Cart)= 0.00007956 RMS(Int)= 0.00792612 Iteration 49 RMS(Cart)= 0.00007776 RMS(Int)= 0.00783817 Iteration 50 RMS(Cart)= 0.00007601 RMS(Int)= 0.00775092 Iteration 51 RMS(Cart)= 0.00007429 RMS(Int)= 0.00766376 Iteration 52 RMS(Cart)= 0.00007258 RMS(Int)= 0.00757545 Iteration 53 RMS(Cart)= 0.00007088 RMS(Int)= 0.00748298 Iteration 54 RMS(Cart)= 0.00006909 RMS(Int)= 0.00737389 Iteration 55 RMS(Cart)= 0.00006700 RMS(Int)= 0.52513258 Iteration 56 RMS(Cart)= 0.00000065 RMS(Int)= 0.00672465 SLEqS3 Cycle: 571 Max:0.189134E-06 RMS:0.543014E-07 Conv:0.523304E-10 SLEqS3 Cycle: 571 Max:0.362454E-04 RMS:0.846029E-05 Conv:0.523304E-10 Iteration 1 RMS(Cart)= 0.00000558 RMS(Int)= 0.00000552 SLEqS3 Cycle: 571 Max:0.367269E-04 RMS:0.941210E-05 Conv:0.368570E-10 SLEqS3 Cycle: 571 Max:0.367253E-04 RMS:0.941187E-05 Conv:0.368570E-10 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000568 SLEqS3 Cycle: 571 Max:0.368263E-04 RMS:0.962186E-05 Conv:0.368569E-10 SLEqS3 Cycle: 571 Max:0.585781E-05 RMS:0.116298E-05 Conv:0.368569E-10 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000516 ITry= 6 IFail=0 DXMaxC= 4.13D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75200 0.00638 0.00000 0.01103 0.00326 2.75526 R2 2.72361 0.00373 0.00000 0.00288 0.00084 2.72446 R3 4.53534 0.03261 0.00000 0.00000 -0.00005 4.53530 R4 4.63088 0.01222 0.00000 0.00000 0.00000 4.63088 R5 2.05579 0.00043 0.00000 -0.00068 -0.00020 2.05559 R6 2.74024 0.00244 0.00000 0.01435 0.00423 2.74448 R7 2.56086 0.00217 0.00000 0.00558 0.00163 2.56249 R8 2.05329 0.00035 0.00000 0.00018 0.00005 2.05334 R9 2.54841 0.00368 0.00000 0.01127 0.00334 2.55174 R10 2.53646 -0.00132 0.00000 -0.00112 -0.00033 2.53613 R11 2.82308 -0.00332 0.00000 -0.02336 -0.00687 2.81621 R12 2.79373 -0.00195 0.00000 -0.00973 -0.00290 2.79084 R13 2.03959 -0.00001 0.00000 -0.00017 -0.00005 2.03954 R14 2.04060 -0.00003 0.00000 -0.00013 -0.00004 2.04056 R15 2.53328 -0.00137 0.00000 0.00032 0.00009 2.53337 R16 2.80075 -0.00192 0.00000 -0.00390 -0.00114 2.79960 R17 2.03718 0.00000 0.00000 0.00011 0.00003 2.03722 R18 2.04068 0.00008 0.00000 0.00032 0.00009 2.04077 R19 2.06889 0.00001 0.00000 -0.00035 -0.00010 2.06878 R20 2.06426 -0.00010 0.00000 -0.00256 -0.00075 2.06351 A1 1.86406 0.00686 0.00000 0.04312 0.01287 1.87693 A2 1.27827 -0.00620 0.00000 -0.04674 -0.01360 1.26467 A3 3.13636 -0.00474 0.00000 0.01815 0.00523 3.14159 A4 2.46499 0.00442 0.00000 0.04890 0.01408 2.47907 A5 2.05495 0.00062 0.00000 0.00512 0.00152 2.05647 A6 2.13391 0.00025 0.00000 0.00532 0.00158 2.13549 A7 2.08978 -0.00085 0.00000 -0.01003 -0.00298 2.08680 A8 2.06022 0.00052 0.00000 -0.00169 -0.00049 2.05973 A9 2.08815 -0.00087 0.00000 0.00190 0.00055 2.08870 A10 2.13192 0.00038 0.00000 -0.00113 -0.00033 2.13159 A11 2.14732 -0.00059 0.00000 -0.00009 -0.00003 2.14729 A12 2.11768 -0.00006 0.00000 0.00015 0.00004 2.11772 A13 2.01801 0.00066 0.00000 -0.00042 -0.00014 2.01787 A14 2.15712 0.00010 0.00000 0.00099 0.00029 2.15741 A15 2.15224 -0.00011 0.00000 -0.00069 -0.00020 2.15204 A16 1.97367 0.00001 0.00000 -0.00023 -0.00007 1.97360 A17 2.15630 -0.00066 0.00000 -0.00418 -0.00123 2.15507 A18 2.00271 0.00210 0.00000 0.01769 0.00518 2.00788 A19 2.12307 -0.00145 0.00000 -0.01360 -0.00397 2.11910 A20 2.16262 -0.00020 0.00000 -0.00035 -0.00010 2.16252 A21 2.15104 0.00007 0.00000 0.00055 0.00016 2.15120 A22 1.96939 0.00013 0.00000 -0.00015 -0.00004 1.96935 A23 1.73573 0.00022 0.00000 -0.01133 -0.00333 1.73241 A24 1.70034 -0.00057 0.00000 0.03260 0.00945 1.70978 A25 1.56475 -0.00014 0.00000 -0.01787 -0.00513 1.55961 A26 2.11607 -0.00040 0.00000 -0.00415 -0.00118 2.11488 A27 2.09905 0.00012 0.00000 0.01434 0.00421 2.10326 A28 2.01860 0.00045 0.00000 -0.01130 -0.00334 2.01526 A29 1.44988 0.00130 0.00000 -0.01599 -0.00471 1.44518 A30 1.24623 0.00018 0.00000 0.00008 0.00009 1.24632 A31 2.08955 -0.00160 0.00000 -0.00063 -0.00018 2.08936 A32 2.15197 -0.00024 0.00000 -0.00094 -0.00027 2.15170 A33 2.09883 0.00109 0.00000 0.01456 0.00426 2.10309 A34 2.03140 -0.00086 0.00000 -0.01282 -0.00377 2.02763 D1 3.03806 0.00411 0.00000 -0.10301 -0.03011 3.00795 D2 -0.10894 -0.00081 0.00000 -0.08448 -0.02470 -0.13364 D3 1.10417 0.00136 0.00000 0.05527 0.01591 1.12009 D4 -1.05128 0.00188 0.00000 0.05332 0.01535 -1.03593 D5 -3.07307 0.00148 0.00000 0.06543 0.01894 -3.05413 D6 2.81694 -0.00009 0.00000 -0.15412 -0.05350 2.76344 D7 0.66148 0.00043 0.00000 -0.15607 -0.05407 0.60742 D8 -1.36031 0.00003 0.00000 -0.14396 -0.05047 -1.41078 D9 -0.91011 0.00095 0.00000 0.08184 0.02390 -0.88621 D10 1.33504 -0.00009 0.00000 0.08918 0.02605 1.36109 D11 -3.02198 -0.00077 0.00000 0.07442 0.02174 -3.00024 D12 0.03813 0.00000 0.00000 -0.03256 -0.00947 0.02866 D13 -3.02360 -0.00049 0.00000 -0.01988 -0.00577 -3.02937 D14 3.07984 0.00027 0.00000 -0.02765 -0.00805 3.07179 D15 0.01810 -0.00021 0.00000 -0.01498 -0.00435 0.01376 D16 1.53983 0.00026 0.00000 -0.01753 -0.00505 1.53478 D17 -2.91560 -0.00043 0.00000 0.01311 0.00380 -2.91180 D18 -0.12112 0.00026 0.00000 0.00719 0.00209 -0.11903 D19 -1.49720 -0.00005 0.00000 -0.02260 -0.00652 -1.50372 D20 0.33056 -0.00073 0.00000 0.00805 0.00233 0.33289 D21 3.12504 -0.00004 0.00000 0.00212 0.00062 3.12566 D22 0.91600 0.00147 0.00000 -0.01579 -0.00458 0.91142 D23 -0.17212 0.00007 0.00000 -0.00348 -0.00102 -0.17314 D24 3.01887 0.00060 0.00000 -0.02327 -0.00680 3.01207 D25 -2.14234 0.00096 0.00000 -0.00256 -0.00071 -2.14305 D26 3.05273 -0.00043 0.00000 0.00976 0.00284 3.05557 D27 -0.03947 0.00009 0.00000 -0.01003 -0.00293 -0.04240 D28 0.00652 -0.00003 0.00000 -0.01591 -0.00464 0.00187 D29 3.12789 -0.00002 0.00000 -0.01098 -0.00321 3.12468 D30 -3.11383 -0.00012 0.00000 0.00551 0.00161 -3.11222 D31 0.00754 -0.00011 0.00000 0.01044 0.00305 0.01059 D32 0.40327 -0.00058 0.00000 -0.00060 -0.00019 0.40308 D33 -2.78828 -0.00078 0.00000 -0.00297 -0.00087 -2.78915 D34 -2.75845 -0.00051 0.00000 -0.02089 -0.00611 -2.76456 D35 0.33319 -0.00071 0.00000 -0.02326 -0.00679 0.32640 D36 1.91502 -0.00122 0.00000 0.02531 0.00739 1.92241 D37 3.10329 0.00085 0.00000 0.00437 0.00127 3.10456 D38 -0.08593 0.00039 0.00000 0.02416 0.00702 -0.07891 D39 -1.20681 -0.00128 0.00000 0.04523 0.01320 -1.19361 D40 -0.01855 0.00078 0.00000 0.02429 0.00708 -0.01146 D41 3.07542 0.00033 0.00000 0.04408 0.01283 3.08825 D42 3.11855 0.00019 0.00000 0.01602 0.00468 3.12323 D43 -0.00454 0.00013 0.00000 0.01264 0.00369 -0.00085 D44 0.03026 0.00030 0.00000 0.01766 0.00514 0.03540 D45 -3.09284 0.00024 0.00000 0.01429 0.00415 -3.08868 D46 1.34430 0.00051 0.00000 0.01413 0.00405 1.34835 D47 -0.50268 0.00075 0.00000 0.00736 0.00213 -0.50054 D48 2.97093 0.00015 0.00000 0.00824 0.00236 2.97329 D49 -1.84620 0.00034 0.00000 0.01208 0.00347 -1.84273 D50 2.59001 0.00058 0.00000 0.00531 0.00155 2.59156 D51 -0.21957 -0.00002 0.00000 0.00620 0.00178 -0.21779 Item Value Threshold Converged? Maximum Force 0.005477 0.000450 NO RMS Force 0.001404 0.000300 NO Maximum Displacement 0.041347 0.001800 NO RMS Displacement 0.010002 0.001200 NO Predicted change in Energy=-2.248471D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.923022 0.055793 -0.336842 2 8 0 0.690866 -0.440255 -0.938135 3 8 0 2.926498 0.094247 -1.371305 4 6 0 0.034578 -1.345901 1.428093 5 1 0 0.621256 -2.011425 2.057486 6 6 0 -0.925956 -1.944955 0.518298 7 1 0 -1.032794 -3.026225 0.528375 8 6 0 -1.536650 0.308996 -0.341931 9 6 0 -2.167635 1.044028 -1.270758 10 1 0 -2.138955 2.122528 -1.299994 11 1 0 -2.743383 0.613900 -2.076680 12 6 0 -0.726321 0.908499 0.755740 13 6 0 -0.894151 2.162654 1.198619 14 1 0 -0.323141 2.597856 2.002818 15 1 0 -1.631246 2.840061 0.793576 16 6 0 0.252572 -0.008215 1.385188 17 1 0 0.962112 0.461618 2.073879 18 6 0 -1.579688 -1.166939 -0.370916 19 1 0 -2.212348 -1.615367 -1.139705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.458021 0.000000 3 O 1.441720 2.339098 0.000000 4 C 2.940402 2.617239 4.274793 0.000000 5 H 3.420642 3.383366 4.637306 1.087772 0.000000 6 C 3.584820 2.645644 4.750826 1.452315 2.183434 7 H 4.357096 3.436407 5.387218 2.184552 2.470603 8 C 3.468929 2.424595 4.585348 2.887979 3.974684 9 C 4.310717 3.238018 5.182894 4.224370 5.309512 10 H 4.658187 3.834930 5.456907 4.919014 5.998416 11 H 5.011372 3.768500 5.737172 4.882757 5.941755 12 C 2.989960 2.587811 4.304697 2.472518 3.469361 13 C 3.838354 3.721979 5.047789 3.636640 4.522947 14 H 4.120842 4.348279 5.311584 4.001436 4.705353 15 H 4.654332 4.376242 5.744496 4.549709 5.496194 16 C 2.399976 2.403453 3.841696 1.356011 2.144939 17 H 2.626712 3.155816 3.982846 2.131779 2.496476 18 C 3.710150 2.450555 4.785090 2.423699 3.384442 19 H 4.531958 3.138497 5.420715 3.422700 4.290477 6 7 8 9 10 6 C 0.000000 7 H 1.086582 0.000000 8 C 2.488621 3.483533 0.000000 9 C 3.698176 4.592571 1.342064 0.000000 10 H 4.617572 5.574602 2.137652 1.079277 0.000000 11 H 4.072430 4.791966 2.135070 1.079817 1.801258 12 C 2.870268 3.953186 1.490275 2.490472 2.774066 13 C 4.163688 5.233824 2.494423 2.995147 2.791812 14 H 4.817086 5.857293 3.494186 4.066060 3.798906 15 H 4.844542 5.902693 2.775718 2.788355 2.270607 16 C 2.427219 3.390380 2.506966 3.744151 4.179673 17 H 3.431651 4.305030 3.478972 4.617480 4.874245 18 C 1.350325 2.136531 1.476847 2.458408 3.463604 19 H 2.124242 2.482813 2.190019 2.662997 3.742050 11 12 13 14 15 11 H 0.000000 12 C 3.489689 0.000000 13 C 4.067662 1.340602 0.000000 14 H 5.141591 2.138150 1.078049 0.000000 15 H 3.798817 2.133366 1.079930 1.797795 0.000000 16 C 4.620314 1.481486 2.462205 2.739438 3.465754 17 H 5.566060 2.188150 2.665580 2.494081 3.744552 18 C 2.726757 2.510983 3.744274 4.624630 4.173098 19 H 2.475793 3.488680 4.634527 5.585320 4.891430 16 17 18 19 16 C 0.000000 17 H 1.094754 0.000000 18 C 2.789932 3.884581 0.000000 19 H 3.877351 4.971738 1.091962 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 1.860591 0.297656 0.024196 2 8 0 0.815968 -0.222879 -0.849665 3 8 0 3.005131 0.599537 -0.798879 4 6 0 -0.093607 -1.548187 1.215807 5 1 0 0.463668 -2.239604 1.844007 6 6 0 -0.809282 -2.094002 0.076020 7 1 0 -0.776967 -3.168862 -0.079838 8 6 0 -1.556085 0.191418 -0.566146 9 6 0 -2.117094 0.993143 -1.484646 10 1 0 -2.222422 2.060223 -1.361832 11 1 0 -2.494746 0.636706 -2.431396 12 6 0 -1.017877 0.693004 0.729872 13 6 0 -1.414477 1.839015 1.301344 14 1 0 -1.041831 2.200217 2.246256 15 1 0 -2.156802 2.491741 0.866429 16 6 0 -0.044682 -0.204871 1.394337 17 1 0 0.477789 0.222568 2.256199 18 6 0 -1.404471 -1.258548 -0.802128 19 1 0 -1.841482 -1.644592 -1.725368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4243406 0.8553427 0.7887074 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8852407884 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004087 -0.002057 -0.002245 Ang= 0.58 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) = 0.341529664644E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-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 -0.001048533 -0.011561711 -0.052215527 2 8 0.006989789 0.002374630 -0.001685843 3 8 0.019161650 0.009047334 0.016373820 4 6 0.000607455 -0.000604378 0.000347316 5 1 -0.000030306 -0.000028680 0.000336084 6 6 -0.000288375 -0.001213429 0.000645411 7 1 0.000014853 -0.000157489 -0.000071290 8 6 0.000210733 -0.000163583 0.000856235 9 6 -0.000335934 -0.000137362 0.000946828 10 1 -0.000076929 0.000007210 -0.000003685 11 1 0.000059084 -0.000017877 -0.000012677 12 6 -0.000101986 -0.001801116 -0.001983105 13 6 0.000777431 -0.000296343 -0.000568749 14 1 0.000166235 -0.000034191 -0.000127210 15 1 -0.000128170 -0.000025872 0.000083830 16 6 -0.015388422 0.005718548 0.036173717 17 1 0.000096985 0.000079618 -0.000113299 18 6 -0.010818468 -0.001943786 0.001590571 19 1 0.000132908 0.000758476 -0.000572426 ------------------------------------------------------------------- Cartesian Forces: Max 0.052215527 RMS 0.009689136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032764828 RMS 0.003618030 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 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 --- -0.03852 0.00061 0.01102 0.01150 0.01710 Eigenvalues --- 0.01815 0.01911 0.02067 0.02091 0.02385 Eigenvalues --- 0.02632 0.02792 0.04047 0.04472 0.04556 Eigenvalues --- 0.05532 0.06486 0.07362 0.08036 0.08564 Eigenvalues --- 0.08610 0.09934 0.10404 0.10727 0.10807 Eigenvalues --- 0.10907 0.11598 0.12954 0.15283 0.16077 Eigenvalues --- 0.17785 0.26023 0.26232 0.26846 0.26895 Eigenvalues --- 0.26955 0.27740 0.27940 0.28035 0.35571 Eigenvalues --- 0.36485 0.38574 0.40892 0.46417 0.53073 Eigenvalues --- 0.60519 0.66542 0.75370 0.768301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D7 D8 A3 1 0.46687 0.43510 0.42753 0.41756 -0.41294 A1 D36 A4 D11 A2 1 0.09027 0.07648 0.06758 -0.06748 -0.06033 RFO step: Lambda0=2.031552638D-04 Lambda=-4.52426532D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01121962 RMS(Int)= 0.00082309 Iteration 2 RMS(Cart)= 0.00101454 RMS(Int)= 0.00060798 Iteration 3 RMS(Cart)= 0.00089087 RMS(Int)= 0.00038475 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00003847 Iteration 1 RMS(Cart)= 0.00000424 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75526 0.00356 0.00000 0.00514 0.00512 2.76038 R2 2.72446 0.00183 0.00000 0.00238 0.00238 2.72684 R3 4.53530 0.03276 0.00000 0.00000 0.00004 4.53534 R4 4.63088 0.01319 0.00000 0.00000 0.00000 4.63088 R5 2.05559 0.00020 0.00000 -0.00017 -0.00017 2.05543 R6 2.74448 0.00112 0.00000 0.00421 0.00417 2.74865 R7 2.56249 0.00104 0.00000 0.00176 0.00176 2.56425 R8 2.05334 0.00015 0.00000 -0.00001 -0.00001 2.05333 R9 2.55174 0.00168 0.00000 0.00359 0.00356 2.55530 R10 2.53613 -0.00056 0.00000 -0.00038 -0.00038 2.53576 R11 2.81621 -0.00132 0.00000 -0.00735 -0.00729 2.80892 R12 2.79084 -0.00106 0.00000 -0.00390 -0.00386 2.78698 R13 2.03954 0.00001 0.00000 -0.00003 -0.00003 2.03951 R14 2.04056 -0.00001 0.00000 0.00010 0.00010 2.04066 R15 2.53337 -0.00064 0.00000 0.00022 0.00022 2.53359 R16 2.79960 -0.00116 0.00000 -0.00068 -0.00067 2.79893 R17 2.03722 -0.00002 0.00000 0.00009 0.00009 2.03731 R18 2.04077 0.00004 0.00000 0.00012 0.00012 2.04089 R19 2.06878 0.00003 0.00000 -0.00026 -0.00026 2.06852 R20 2.06351 0.00001 0.00000 -0.00042 -0.00042 2.06309 A1 1.87693 0.00498 0.00000 0.00903 0.00906 1.88599 A2 1.26467 -0.00484 0.00000 -0.00899 -0.00906 1.25561 A3 3.14159 -0.00203 0.00000 -0.00053 -0.00050 3.14109 A4 2.47907 0.00318 0.00000 0.01186 0.01178 2.49085 A5 2.05647 0.00031 0.00000 0.00204 0.00203 2.05850 A6 2.13549 0.00020 0.00000 0.00114 0.00113 2.13662 A7 2.08680 -0.00050 0.00000 -0.00294 -0.00291 2.08389 A8 2.05973 0.00026 0.00000 -0.00032 -0.00032 2.05941 A9 2.08870 -0.00033 0.00000 0.00047 0.00046 2.08916 A10 2.13159 0.00010 0.00000 -0.00043 -0.00043 2.13116 A11 2.14729 -0.00020 0.00000 0.00019 0.00021 2.14750 A12 2.11772 0.00003 0.00000 0.00051 0.00053 2.11825 A13 2.01787 0.00018 0.00000 -0.00080 -0.00084 2.01703 A14 2.15741 0.00008 0.00000 0.00086 0.00086 2.15828 A15 2.15204 -0.00007 0.00000 -0.00050 -0.00050 2.15153 A16 1.97360 -0.00002 0.00000 -0.00033 -0.00033 1.97327 A17 2.15507 -0.00017 0.00000 -0.00170 -0.00167 2.15340 A18 2.00788 0.00113 0.00000 0.00754 0.00749 2.01537 A19 2.11910 -0.00097 0.00000 -0.00583 -0.00580 2.11330 A20 2.16252 -0.00013 0.00000 -0.00034 -0.00034 2.16218 A21 2.15120 0.00006 0.00000 0.00044 0.00044 2.15165 A22 1.96935 0.00007 0.00000 -0.00010 -0.00010 1.96925 A23 1.73241 0.00002 0.00000 0.01045 0.01042 1.74283 A24 1.70978 -0.00110 0.00000 -0.00720 -0.00717 1.70262 A25 1.55961 0.00042 0.00000 -0.00896 -0.00897 1.55065 A26 2.11488 -0.00008 0.00000 -0.00131 -0.00132 2.11356 A27 2.10326 0.00003 0.00000 0.00358 0.00357 2.10683 A28 2.01526 0.00028 0.00000 -0.00057 -0.00057 2.01469 A29 1.44518 0.00152 0.00000 -0.00454 -0.00450 1.44068 A30 1.24632 0.00062 0.00000 0.00496 0.00488 1.25120 A31 2.08936 -0.00190 0.00000 -0.00498 -0.00494 2.08442 A32 2.15170 -0.00005 0.00000 0.00069 0.00066 2.15236 A33 2.10309 0.00057 0.00000 0.00462 0.00459 2.10768 A34 2.02763 -0.00055 0.00000 -0.00512 -0.00507 2.02256 D1 3.00795 0.00190 0.00000 0.02324 0.02327 3.03122 D2 -0.13364 -0.00023 0.00000 0.02269 0.02274 -0.11091 D3 1.12009 0.00047 0.00000 -0.01070 -0.01055 1.10953 D4 -1.03593 0.00086 0.00000 -0.01014 -0.00994 -1.04587 D5 -3.05413 0.00057 0.00000 -0.00782 -0.00773 -3.06186 D6 2.76344 -0.00017 0.00000 -0.07876 -0.07875 2.68468 D7 0.60742 0.00023 0.00000 -0.07819 -0.07814 0.52928 D8 -1.41078 -0.00006 0.00000 -0.07588 -0.07594 -1.48671 D9 -0.88621 0.00089 0.00000 -0.02492 -0.02497 -0.91118 D10 1.36109 -0.00024 0.00000 -0.02387 -0.02394 1.33715 D11 -3.00024 -0.00029 0.00000 -0.02666 -0.02673 -3.02697 D12 0.02866 0.00038 0.00000 -0.01139 -0.01139 0.01727 D13 -3.02937 -0.00010 0.00000 -0.00767 -0.00765 -3.03702 D14 3.07179 0.00050 0.00000 -0.00856 -0.00859 3.06320 D15 0.01376 0.00003 0.00000 -0.00484 -0.00485 0.00891 D16 1.53478 0.00086 0.00000 0.00512 0.00512 1.53990 D17 -2.91180 -0.00049 0.00000 0.00295 0.00295 -2.90885 D18 -0.11903 0.00034 0.00000 0.00861 0.00861 -0.11042 D19 -1.50372 0.00072 0.00000 0.00212 0.00215 -1.50157 D20 0.33289 -0.00063 0.00000 -0.00005 -0.00002 0.33287 D21 3.12566 0.00021 0.00000 0.00561 0.00564 3.13130 D22 0.91142 0.00191 0.00000 -0.00101 -0.00108 0.91033 D23 -0.17314 -0.00013 0.00000 -0.00342 -0.00342 -0.17657 D24 3.01207 0.00072 0.00000 -0.00872 -0.00875 3.00332 D25 -2.14305 0.00141 0.00000 0.00286 0.00281 -2.14024 D26 3.05557 -0.00064 0.00000 0.00045 0.00047 3.05604 D27 -0.04240 0.00021 0.00000 -0.00485 -0.00486 -0.04726 D28 0.00187 0.00007 0.00000 -0.00545 -0.00546 -0.00358 D29 3.12468 0.00008 0.00000 -0.00326 -0.00327 3.12142 D30 -3.11222 -0.00018 0.00000 -0.00083 -0.00082 -3.11304 D31 0.01059 -0.00017 0.00000 0.00136 0.00137 0.01196 D32 0.40308 -0.00088 0.00000 -0.01148 -0.01149 0.39159 D33 -2.78915 -0.00107 0.00000 -0.01129 -0.01132 -2.80046 D34 -2.76456 -0.00065 0.00000 -0.01584 -0.01586 -2.78042 D35 0.32640 -0.00084 0.00000 -0.01565 -0.01568 0.31071 D36 1.92241 -0.00163 0.00000 0.01249 0.01247 1.93489 D37 3.10456 0.00098 0.00000 0.01012 0.01011 3.11467 D38 -0.07891 0.00019 0.00000 0.01542 0.01541 -0.06349 D39 -1.19361 -0.00185 0.00000 0.01678 0.01677 -1.17685 D40 -0.01146 0.00075 0.00000 0.01441 0.01440 0.00294 D41 3.08825 -0.00004 0.00000 0.01971 0.01971 3.10796 D42 3.12323 0.00009 0.00000 0.00616 0.00615 3.12939 D43 -0.00085 0.00006 0.00000 0.00584 0.00583 0.00498 D44 0.03540 0.00023 0.00000 0.00558 0.00559 0.04099 D45 -3.08868 0.00020 0.00000 0.00526 0.00527 -3.08342 D46 1.34835 0.00007 0.00000 0.01642 0.01642 1.36477 D47 -0.50054 0.00081 0.00000 0.00900 0.00901 -0.49153 D48 2.97329 0.00006 0.00000 0.00281 0.00284 2.97613 D49 -1.84273 -0.00009 0.00000 0.01673 0.01671 -1.82602 D50 2.59156 0.00065 0.00000 0.00930 0.00930 2.60086 D51 -0.21779 -0.00010 0.00000 0.00311 0.00313 -0.21466 Item Value Threshold Converged? Maximum Force 0.002713 0.000450 NO RMS Force 0.000685 0.000300 NO Maximum Displacement 0.045356 0.001800 NO RMS Displacement 0.012434 0.001200 NO Predicted change in Energy=-1.300428D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.926789 0.068661 -0.329116 2 8 0 0.695281 -0.445108 -0.923393 3 8 0 2.934504 0.118248 -1.360737 4 6 0 0.029969 -1.350812 1.432539 5 1 0 0.610079 -2.015781 2.068421 6 6 0 -0.929345 -1.948359 0.516961 7 1 0 -1.033913 -3.029880 0.522101 8 6 0 -1.541891 0.306376 -0.340637 9 6 0 -2.179142 1.043166 -1.263488 10 1 0 -2.154332 2.121834 -1.289230 11 1 0 -2.758772 0.614101 -2.067264 12 6 0 -0.724927 0.901791 0.749080 13 6 0 -0.881394 2.159923 1.185142 14 1 0 -0.300971 2.596456 1.981913 15 1 0 -1.617247 2.839755 0.781743 16 6 0 0.250400 -0.012688 1.386431 17 1 0 0.960415 0.460884 2.071844 18 6 0 -1.581044 -1.167529 -0.374139 19 1 0 -2.205826 -1.610139 -1.152365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.460731 0.000000 3 O 1.442980 2.350056 0.000000 4 C 2.952331 2.610240 4.289155 0.000000 5 H 3.439012 3.380122 4.660060 1.087685 0.000000 6 C 3.597460 2.640794 4.767174 1.454520 2.186641 7 H 4.369357 3.429375 5.404084 2.186324 2.474310 8 C 3.476836 2.430899 4.595010 2.891569 3.978310 9 C 4.322196 3.254678 5.197529 4.228458 5.313993 10 H 4.668286 3.852703 5.469527 4.923258 6.002970 11 H 5.027240 3.789570 5.758337 4.887389 5.947211 12 C 2.981310 2.574547 4.296127 2.472084 3.469168 13 C 3.814741 3.703783 5.021057 3.635525 4.521192 14 H 4.085771 4.322549 5.270970 3.999032 4.702152 15 H 4.633914 4.364126 5.719726 4.549473 5.494793 16 C 2.400000 2.391692 3.842980 1.356941 2.146360 17 H 2.617695 3.140472 3.974550 2.134638 2.501323 18 C 3.719555 2.450556 4.797580 2.427559 3.389196 19 H 4.535925 3.134668 5.427129 3.427500 4.297363 6 7 8 9 10 6 C 0.000000 7 H 1.086577 0.000000 8 C 2.488879 3.483241 0.000000 9 C 3.698812 4.592339 1.341864 0.000000 10 H 4.618375 5.574623 2.137943 1.079261 0.000000 11 H 4.073232 4.791508 2.134650 1.079872 1.801094 12 C 2.866883 3.950320 1.486416 2.486998 2.772438 13 C 4.162541 5.234209 2.489959 2.987823 2.782866 14 H 4.816252 5.858662 3.489783 4.058677 3.789537 15 H 4.844518 5.904262 2.771899 2.779645 2.256724 16 C 2.427879 3.391161 2.509357 3.746941 4.183071 17 H 3.434138 4.308652 3.479292 4.617392 4.874138 18 C 1.352208 2.137978 1.474806 2.456793 3.462075 19 H 2.128485 2.488550 2.184660 2.655765 3.734837 11 12 13 14 15 11 H 0.000000 12 C 3.485840 0.000000 13 C 4.061066 1.340719 0.000000 14 H 5.134817 2.138108 1.078098 0.000000 15 H 3.791234 2.133778 1.079992 1.797827 0.000000 16 C 4.623417 1.481131 2.457990 2.732443 3.462685 17 H 5.566690 2.187345 2.658050 2.481905 3.737342 18 C 2.725421 2.505323 3.740696 4.621380 4.170815 19 H 2.467799 3.481141 4.629409 5.581005 4.887612 16 17 18 19 16 C 0.000000 17 H 1.094616 0.000000 18 C 2.790600 3.885045 0.000000 19 H 3.876903 4.970889 1.091738 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 1.864755 0.287062 0.017559 2 8 0 0.808945 -0.234931 -0.846457 3 8 0 3.008177 0.592509 -0.807960 4 6 0 -0.105410 -1.562548 1.206528 5 1 0 0.441850 -2.265089 1.831029 6 6 0 -0.834442 -2.090728 0.064088 7 1 0 -0.812195 -3.164116 -0.103224 8 6 0 -1.563645 0.206940 -0.555185 9 6 0 -2.130605 1.020777 -1.458970 10 1 0 -2.227550 2.087398 -1.325839 11 1 0 -2.524170 0.674867 -2.403203 12 6 0 -1.001124 0.692217 0.732258 13 6 0 -1.368659 1.844875 1.310035 14 1 0 -0.974094 2.199319 2.248641 15 1 0 -2.106628 2.510666 0.887535 16 6 0 -0.037426 -0.219845 1.390421 17 1 0 0.497303 0.200610 2.248014 18 6 0 -1.425635 -1.239997 -0.804942 19 1 0 -1.865897 -1.607416 -1.733954 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4257802 0.8558790 0.7866256 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8877202608 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.003498 -0.003129 0.004471 Ang= -0.74 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) = 0.339928323419E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-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 -0.001801589 -0.012624740 -0.053713629 2 8 0.010924731 0.003493282 -0.001885355 3 8 0.016518061 0.008850454 0.017303328 4 6 -0.000589549 0.000116725 -0.000407115 5 1 -0.000103657 0.000018243 0.000026260 6 6 -0.000301149 0.000448624 -0.000073369 7 1 -0.000007222 0.000021942 -0.000020364 8 6 0.000143751 -0.000450789 -0.000104593 9 6 -0.000859224 0.000106991 0.000375265 10 1 -0.000020473 0.000018351 -0.000019004 11 1 0.000011559 0.000012419 -0.000021666 12 6 0.000720020 0.000075318 0.000228908 13 6 0.000683362 0.000468455 -0.000305203 14 1 0.000013242 -0.000019658 -0.000049976 15 1 -0.000013252 0.000010957 0.000045683 16 6 -0.015707360 0.004023002 0.035918763 17 1 -0.000041310 -0.000245562 0.000203814 18 6 -0.009602173 -0.004345945 0.002681381 19 1 0.000032233 0.000021931 -0.000183129 ------------------------------------------------------------------- Cartesian Forces: Max 0.053713629 RMS 0.009830386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032742371 RMS 0.003582124 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 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 --- -0.03738 0.00045 0.01102 0.01155 0.01670 Eigenvalues --- 0.01760 0.01899 0.02020 0.02082 0.02268 Eigenvalues --- 0.02467 0.02783 0.03997 0.04468 0.04555 Eigenvalues --- 0.05507 0.06702 0.07350 0.08039 0.08564 Eigenvalues --- 0.08611 0.09935 0.10403 0.10730 0.10808 Eigenvalues --- 0.10908 0.11593 0.12968 0.15306 0.16077 Eigenvalues --- 0.17792 0.26026 0.26235 0.26846 0.26894 Eigenvalues --- 0.26955 0.27739 0.27940 0.28035 0.35639 Eigenvalues --- 0.36475 0.38569 0.40895 0.46404 0.53100 Eigenvalues --- 0.60519 0.66555 0.75373 0.768341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D7 D8 A3 1 0.47380 0.43517 0.42827 0.41880 -0.41529 A4 D36 D11 A1 A2 1 0.07103 0.06852 -0.06765 0.06632 -0.06435 RFO step: Lambda0=8.041742137D-07 Lambda=-1.55764153D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03177374 RMS(Int)= 0.01211369 Iteration 2 RMS(Cart)= 0.00114465 RMS(Int)= 0.00054294 Iteration 3 RMS(Cart)= 0.00001496 RMS(Int)= 0.00054284 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00054284 Iteration 1 RMS(Cart)= 0.00000934 RMS(Int)= 0.00000321 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000348 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76038 0.00026 0.00000 0.00028 0.00043 2.76082 R2 2.72684 -0.00053 0.00000 0.00020 0.00020 2.72703 R3 4.53534 0.03274 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01395 0.00000 0.00000 0.00000 4.63088 R5 2.05543 -0.00005 0.00000 0.00014 0.00014 2.05556 R6 2.74865 -0.00034 0.00000 0.00013 0.00009 2.74873 R7 2.56425 -0.00023 0.00000 0.00004 -0.00002 2.56423 R8 2.05333 -0.00002 0.00000 0.00011 0.00011 2.05345 R9 2.55530 -0.00061 0.00000 -0.00044 -0.00042 2.55488 R10 2.53576 0.00026 0.00000 0.00007 0.00007 2.53582 R11 2.80892 0.00086 0.00000 0.00039 0.00028 2.80920 R12 2.78698 0.00020 0.00000 0.00049 0.00051 2.78749 R13 2.03951 0.00002 0.00000 0.00005 0.00005 2.03956 R14 2.04066 0.00000 0.00000 0.00021 0.00021 2.04087 R15 2.53359 0.00025 0.00000 0.00030 0.00030 2.53389 R16 2.79893 -0.00066 0.00000 -0.00144 -0.00156 2.79737 R17 2.03731 -0.00004 0.00000 0.00005 0.00005 2.03736 R18 2.04089 0.00000 0.00000 -0.00003 -0.00003 2.04085 R19 2.06852 -0.00001 0.00000 0.00007 0.00007 2.06859 R20 2.06309 0.00010 0.00000 -0.00008 -0.00008 2.06301 A1 1.88599 0.00369 0.00000 -0.00344 -0.00165 1.88434 A2 1.25561 -0.00369 0.00000 0.00348 0.00161 1.25722 A3 3.14109 0.00034 0.00000 -0.00985 -0.00982 3.13127 A4 2.49085 0.00230 0.00000 0.00512 0.00138 2.49223 A5 2.05850 -0.00010 0.00000 -0.00032 -0.00027 2.05823 A6 2.13662 0.00009 0.00000 -0.00103 -0.00093 2.13568 A7 2.08389 0.00001 0.00000 0.00133 0.00114 2.08503 A8 2.05941 0.00004 0.00000 0.00073 0.00076 2.06017 A9 2.08916 0.00015 0.00000 -0.00118 -0.00130 2.08786 A10 2.13116 -0.00015 0.00000 0.00024 0.00030 2.13146 A11 2.14750 0.00014 0.00000 -0.00102 -0.00112 2.14638 A12 2.11825 -0.00002 0.00000 -0.00140 -0.00148 2.11677 A13 2.01703 -0.00011 0.00000 0.00230 0.00245 2.01948 A14 2.15828 0.00003 0.00000 0.00068 0.00068 2.15895 A15 2.15153 0.00000 0.00000 -0.00017 -0.00017 2.15137 A16 1.97327 -0.00003 0.00000 -0.00047 -0.00048 1.97280 A17 2.15340 0.00043 0.00000 0.00000 0.00024 2.15364 A18 2.01537 -0.00018 0.00000 0.00017 -0.00027 2.01510 A19 2.11330 -0.00027 0.00000 -0.00002 0.00019 2.11349 A20 2.16218 -0.00005 0.00000 -0.00032 -0.00032 2.16186 A21 2.15165 0.00006 0.00000 0.00056 0.00056 2.15220 A22 1.96925 -0.00001 0.00000 -0.00027 -0.00027 1.96898 A23 1.74283 -0.00041 0.00000 0.03468 0.03411 1.77694 A24 1.70262 -0.00136 0.00000 -0.03816 -0.03858 1.66404 A25 1.55065 0.00108 0.00000 0.00166 0.00249 1.55314 A26 2.11356 0.00041 0.00000 0.00193 0.00235 2.11592 A27 2.10683 -0.00011 0.00000 -0.00391 -0.00415 2.10268 A28 2.01469 -0.00007 0.00000 0.00195 0.00184 2.01653 A29 1.44068 0.00161 0.00000 -0.00694 -0.00738 1.43330 A30 1.25120 0.00099 0.00000 0.01266 0.01227 1.26347 A31 2.08442 -0.00208 0.00000 -0.00437 -0.00362 2.08080 A32 2.15236 0.00001 0.00000 -0.00024 -0.00022 2.15214 A33 2.10768 0.00001 0.00000 0.00115 0.00114 2.10881 A34 2.02256 -0.00005 0.00000 -0.00096 -0.00096 2.02160 D1 3.03122 -0.00019 0.00000 0.14725 0.14730 -3.10467 D2 -0.11091 0.00017 0.00000 0.13689 0.13697 0.02607 D3 1.10953 -0.00044 0.00000 -0.07601 -0.07617 1.03337 D4 -1.04587 -0.00035 0.00000 -0.07624 -0.07585 -1.12172 D5 -3.06186 -0.00037 0.00000 -0.07688 -0.07671 -3.13858 D6 2.68468 -0.00004 0.00000 -0.08186 -0.08216 2.60253 D7 0.52928 0.00005 0.00000 -0.08209 -0.08184 0.44745 D8 -1.48671 0.00002 0.00000 -0.08272 -0.08270 -1.56941 D9 -0.91118 0.00075 0.00000 -0.14556 -0.14573 -1.05691 D10 1.33715 -0.00052 0.00000 -0.14765 -0.14743 1.18972 D11 -3.02697 0.00020 0.00000 -0.14205 -0.14215 3.11406 D12 0.01727 0.00074 0.00000 -0.00253 -0.00250 0.01476 D13 -3.03702 0.00032 0.00000 0.00010 0.00049 -3.03653 D14 3.06320 0.00070 0.00000 -0.00292 -0.00323 3.05997 D15 0.00891 0.00027 0.00000 -0.00028 -0.00024 0.00867 D16 1.53990 0.00132 0.00000 0.01816 0.01873 1.55863 D17 -2.90885 -0.00047 0.00000 -0.00434 -0.00455 -2.91340 D18 -0.11042 0.00032 0.00000 -0.00409 -0.00406 -0.11447 D19 -1.50157 0.00138 0.00000 0.01851 0.01945 -1.48212 D20 0.33287 -0.00041 0.00000 -0.00398 -0.00383 0.32904 D21 3.13130 0.00038 0.00000 -0.00373 -0.00334 3.12796 D22 0.91033 0.00227 0.00000 0.00704 0.00608 0.91642 D23 -0.17657 -0.00031 0.00000 -0.00383 -0.00393 -0.18049 D24 3.00332 0.00080 0.00000 -0.00213 -0.00248 3.00084 D25 -2.14024 0.00181 0.00000 0.00977 0.00918 -2.13106 D26 3.05604 -0.00077 0.00000 -0.00111 -0.00083 3.05522 D27 -0.04726 0.00034 0.00000 0.00059 0.00062 -0.04664 D28 -0.00358 0.00020 0.00000 -0.00511 -0.00526 -0.00885 D29 3.12142 0.00018 0.00000 -0.00206 -0.00221 3.11920 D30 -3.11304 -0.00021 0.00000 -0.00009 0.00006 -3.11298 D31 0.01196 -0.00022 0.00000 0.00296 0.00311 0.01507 D32 0.39159 -0.00113 0.00000 -0.01419 -0.01422 0.37737 D33 -2.80046 -0.00130 0.00000 -0.01082 -0.01058 -2.81104 D34 -2.78042 -0.00074 0.00000 -0.01901 -0.01934 -2.79976 D35 0.31071 -0.00092 0.00000 -0.01563 -0.01569 0.29502 D36 1.93489 -0.00197 0.00000 0.00588 0.00662 1.94151 D37 3.11467 0.00104 0.00000 0.00738 0.00717 3.12184 D38 -0.06349 -0.00003 0.00000 0.00580 0.00582 -0.05767 D39 -1.17685 -0.00235 0.00000 0.01060 0.01164 -1.16521 D40 0.00294 0.00066 0.00000 0.01210 0.01218 0.01512 D41 3.10796 -0.00040 0.00000 0.01052 0.01084 3.11880 D42 3.12939 -0.00006 0.00000 0.00094 0.00107 3.13045 D43 0.00498 -0.00006 0.00000 0.00307 0.00320 0.00818 D44 0.04099 0.00012 0.00000 -0.00263 -0.00276 0.03823 D45 -3.08342 0.00012 0.00000 -0.00050 -0.00063 -3.08405 D46 1.36477 -0.00044 0.00000 0.02980 0.02879 1.39356 D47 -0.49153 0.00083 0.00000 0.01272 0.01261 -0.47892 D48 2.97613 0.00010 0.00000 0.01358 0.01327 2.98939 D49 -1.82602 -0.00059 0.00000 0.03309 0.03235 -1.79367 D50 2.60086 0.00068 0.00000 0.01602 0.01616 2.61703 D51 -0.21466 -0.00005 0.00000 0.01688 0.01682 -0.19784 Item Value Threshold Converged? Maximum Force 0.000836 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.210487 0.001800 NO RMS Displacement 0.031775 0.001200 NO Predicted change in Energy=-9.077026D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.902496 0.124528 -0.332419 2 8 0 0.708355 -0.490890 -0.906611 3 8 0 2.894350 0.229633 -1.375333 4 6 0 0.014256 -1.364361 1.443020 5 1 0 0.586675 -2.031508 2.083698 6 6 0 -0.943066 -1.958453 0.523044 7 1 0 -1.052715 -3.039534 0.527657 8 6 0 -1.538221 0.299275 -0.338629 9 6 0 -2.171660 1.037768 -1.262792 10 1 0 -2.143512 2.116352 -1.289689 11 1 0 -2.753928 0.610116 -2.065565 12 6 0 -0.715664 0.893783 0.747571 13 6 0 -0.852446 2.159538 1.168408 14 1 0 -0.267006 2.595420 1.961892 15 1 0 -1.576754 2.846562 0.756438 16 6 0 0.244276 -0.027899 1.395895 17 1 0 0.951717 0.438446 2.088939 18 6 0 -1.583615 -1.174698 -0.373217 19 1 0 -2.204904 -1.613180 -1.156502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.460961 0.000000 3 O 1.443084 2.348920 0.000000 4 C 2.989050 2.601056 4.333459 0.000000 5 H 3.495354 3.366046 4.733183 1.087758 0.000000 6 C 3.628753 2.631510 4.808046 1.454568 2.186570 7 H 4.414101 3.413808 5.467005 2.186898 2.474870 8 C 3.445158 2.448279 4.552723 2.890008 3.976859 9 C 4.277657 3.279961 5.131297 4.227278 5.312991 10 H 4.610196 3.882989 5.380250 4.923315 6.003200 11 H 4.992181 3.813501 5.703002 4.885854 5.945939 12 C 2.934773 2.584853 4.240285 2.472984 3.469677 13 C 3.739445 3.710333 4.922766 3.639293 4.524787 14 H 4.009478 4.324922 5.169932 4.003524 4.706599 15 H 4.549754 4.373332 5.602101 4.553524 5.498874 16 C 2.399999 2.394006 3.843035 1.356930 2.145870 17 H 2.620210 3.145825 3.977261 2.132172 2.496790 18 C 3.720567 2.450557 4.798807 2.426496 3.388321 19 H 4.535358 3.131941 5.426438 3.426966 4.297303 6 7 8 9 10 6 C 0.000000 7 H 1.086637 0.000000 8 C 2.488780 3.483362 0.000000 9 C 3.698107 4.591529 1.341900 0.000000 10 H 4.618561 5.574563 2.138378 1.079287 0.000000 11 H 4.071568 4.789454 2.134683 1.079984 1.800927 12 C 2.870083 3.953853 1.486564 2.486406 2.771976 13 C 4.169240 5.242235 2.490387 2.984867 2.776861 14 H 4.823391 5.867460 3.490082 4.056178 3.784648 15 H 4.852237 5.913805 2.772964 2.775417 2.245230 16 C 2.428722 3.392045 2.508568 3.747134 4.184699 17 H 3.433272 4.307169 3.480266 4.620474 4.879646 18 C 1.351983 2.138000 1.475077 2.456043 3.461852 19 H 2.128925 2.489662 2.184231 2.653286 3.732415 11 12 13 14 15 11 H 0.000000 12 C 3.485501 0.000000 13 C 4.058931 1.340876 0.000000 14 H 5.132896 2.138092 1.078123 0.000000 15 H 3.788288 2.134221 1.079974 1.797673 0.000000 16 C 4.623635 1.480307 2.457525 2.731953 3.462309 17 H 5.569666 2.187867 2.657920 2.480719 3.737345 18 C 2.723827 2.507612 3.745443 4.626012 4.176925 19 H 2.463913 3.482556 4.633330 5.584993 4.893180 16 17 18 19 16 C 0.000000 17 H 1.094651 0.000000 18 C 2.790357 3.884888 0.000000 19 H 3.876381 4.970545 1.091696 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 1.854992 0.245244 0.019694 2 8 0 0.815115 -0.305501 -0.846184 3 8 0 2.991405 0.577406 -0.805368 4 6 0 -0.183463 -1.615871 1.166592 5 1 0 0.324504 -2.363271 1.772049 6 6 0 -0.936206 -2.073580 0.009161 7 1 0 -0.968324 -3.141401 -0.189606 8 6 0 -1.543746 0.275869 -0.543115 9 6 0 -2.071342 1.141930 -1.421907 10 1 0 -2.115707 2.207942 -1.259087 11 1 0 -2.485446 0.842185 -2.373240 12 6 0 -0.950385 0.698475 0.752724 13 6 0 -1.242240 1.860962 1.353884 14 1 0 -0.824105 2.170600 2.298149 15 1 0 -1.937856 2.580419 0.947876 16 6 0 -0.044106 -0.284435 1.388220 17 1 0 0.508102 0.078278 2.261013 18 6 0 -1.478485 -1.168357 -0.836039 19 1 0 -1.933367 -1.483870 -1.776962 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4096451 0.8687415 0.7915759 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 343.0444492944 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999731 -0.014687 -0.001777 0.017850 Ang= -2.66 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) = 0.338944515141E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-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 -0.001220322 -0.014603821 -0.053362934 2 8 0.010816609 0.003374941 -0.001723566 3 8 0.016064534 0.010589311 0.016954052 4 6 -0.000601142 0.000017116 -0.000458721 5 1 -0.000099876 0.000028655 0.000025548 6 6 -0.000012657 0.000483281 -0.000061566 7 1 0.000012516 0.000056302 0.000003300 8 6 0.000556046 -0.000490243 -0.000517915 9 6 -0.001014374 0.000105871 0.000416009 10 1 -0.000003621 0.000022887 -0.000022932 11 1 0.000015435 0.000011524 -0.000028972 12 6 0.000306461 0.000017155 0.000303542 13 6 0.000526674 0.000451821 -0.000245230 14 1 0.000005343 -0.000016028 -0.000030430 15 1 0.000006182 0.000016680 0.000016223 16 6 -0.015533909 0.004003340 0.036052645 17 1 0.000027737 -0.000173738 0.000137659 18 6 -0.009879956 -0.003833613 0.002682291 19 1 0.000028319 -0.000061442 -0.000139002 ------------------------------------------------------------------- Cartesian Forces: Max 0.053362934 RMS 0.009851222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032738211 RMS 0.003575574 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 64 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 --- -0.03762 0.00070 0.00979 0.01150 0.01311 Eigenvalues --- 0.01726 0.01878 0.01966 0.02078 0.02171 Eigenvalues --- 0.02442 0.02781 0.03978 0.04464 0.04556 Eigenvalues --- 0.05513 0.06729 0.07478 0.08057 0.08564 Eigenvalues --- 0.08614 0.10002 0.10405 0.10726 0.10813 Eigenvalues --- 0.10913 0.11433 0.12968 0.15286 0.16079 Eigenvalues --- 0.17809 0.26027 0.26229 0.26846 0.26892 Eigenvalues --- 0.26955 0.27738 0.27939 0.28035 0.35556 Eigenvalues --- 0.36499 0.38545 0.40869 0.46433 0.53057 Eigenvalues --- 0.60494 0.66385 0.75374 0.768131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D7 D8 A3 1 0.48135 0.43329 0.42695 0.41636 -0.41535 D11 D9 A1 A4 A2 1 -0.07425 -0.07087 0.06466 0.06452 -0.06223 RFO step: Lambda0=1.006378314D-11 Lambda=-8.88974268D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01703520 RMS(Int)= 0.00064136 Iteration 2 RMS(Cart)= 0.00012353 RMS(Int)= 0.00003337 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00003337 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76082 0.00028 0.00000 0.00036 0.00036 2.76118 R2 2.72703 -0.00044 0.00000 0.00004 0.00004 2.72708 R3 4.53534 0.03274 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01381 0.00000 0.00000 0.00000 4.63088 R5 2.05556 -0.00006 0.00000 0.00010 0.00010 2.05566 R6 2.74873 -0.00055 0.00000 -0.00056 -0.00056 2.74817 R7 2.56423 -0.00034 0.00000 -0.00012 -0.00013 2.56410 R8 2.05345 -0.00006 0.00000 0.00006 0.00006 2.05350 R9 2.55488 -0.00048 0.00000 0.00021 0.00021 2.55509 R10 2.53582 0.00030 0.00000 0.00032 0.00032 2.53615 R11 2.80920 0.00092 0.00000 -0.00023 -0.00024 2.80896 R12 2.78749 0.00004 0.00000 -0.00071 -0.00071 2.78678 R13 2.03956 0.00002 0.00000 0.00009 0.00009 2.03965 R14 2.04087 0.00001 0.00000 0.00008 0.00008 2.04096 R15 2.53389 0.00029 0.00000 0.00046 0.00046 2.53435 R16 2.79737 -0.00026 0.00000 -0.00016 -0.00017 2.79721 R17 2.03736 -0.00003 0.00000 -0.00007 -0.00007 2.03729 R18 2.04085 0.00000 0.00000 -0.00005 -0.00005 2.04081 R19 2.06859 0.00003 0.00000 0.00026 0.00026 2.06885 R20 2.06301 0.00011 0.00000 0.00005 0.00005 2.06305 A1 1.88434 0.00375 0.00000 0.00112 0.00121 1.88555 A2 1.25722 -0.00374 0.00000 -0.00118 -0.00129 1.25593 A3 3.13127 0.00034 0.00000 -0.00227 -0.00228 3.12899 A4 2.49223 0.00238 0.00000 0.00058 0.00038 2.49260 A5 2.05823 -0.00007 0.00000 0.00040 0.00041 2.05864 A6 2.13568 0.00009 0.00000 -0.00033 -0.00032 2.13536 A7 2.08503 -0.00003 0.00000 -0.00003 -0.00006 2.08498 A8 2.06017 -0.00006 0.00000 0.00008 0.00008 2.06025 A9 2.08786 0.00029 0.00000 -0.00015 -0.00016 2.08770 A10 2.13146 -0.00019 0.00000 -0.00001 0.00000 2.13146 A11 2.14638 0.00024 0.00000 -0.00014 -0.00011 2.14627 A12 2.11677 0.00000 0.00000 -0.00134 -0.00131 2.11545 A13 2.01948 -0.00022 0.00000 0.00153 0.00147 2.02096 A14 2.15895 0.00002 0.00000 0.00031 0.00031 2.15926 A15 2.15137 0.00001 0.00000 -0.00006 -0.00006 2.15131 A16 1.97280 -0.00003 0.00000 -0.00024 -0.00024 1.97256 A17 2.15364 0.00031 0.00000 0.00006 0.00011 2.15374 A18 2.01510 -0.00014 0.00000 0.00147 0.00138 2.01648 A19 2.11349 -0.00017 0.00000 -0.00135 -0.00131 2.11218 A20 2.16186 -0.00003 0.00000 -0.00024 -0.00024 2.16162 A21 2.15220 0.00004 0.00000 0.00043 0.00043 2.15263 A22 1.96898 -0.00001 0.00000 -0.00019 -0.00019 1.96879 A23 1.77694 -0.00065 0.00000 0.00935 0.00932 1.78626 A24 1.66404 -0.00112 0.00000 -0.01324 -0.01326 1.65078 A25 1.55314 0.00110 0.00000 0.00008 0.00013 1.55327 A26 2.11592 0.00033 0.00000 0.00221 0.00221 2.11813 A27 2.10268 -0.00012 0.00000 -0.00182 -0.00183 2.10085 A28 2.01653 0.00003 0.00000 0.00067 0.00067 2.01720 A29 1.43330 0.00156 0.00000 -0.00275 -0.00276 1.43054 A30 1.26347 0.00098 0.00000 0.00691 0.00687 1.27034 A31 2.08080 -0.00203 0.00000 -0.00435 -0.00432 2.07648 A32 2.15214 0.00003 0.00000 0.00028 0.00025 2.15240 A33 2.10881 -0.00011 0.00000 -0.00046 -0.00046 2.10835 A34 2.02160 0.00005 0.00000 0.00018 0.00022 2.02182 D1 -3.10467 -0.00035 0.00000 0.03405 0.03404 -3.07063 D2 0.02607 0.00000 0.00000 0.03165 0.03164 0.05771 D3 1.03337 -0.00035 0.00000 -0.01745 -0.01744 1.01593 D4 -1.12172 -0.00018 0.00000 -0.01797 -0.01789 -1.13961 D5 -3.13858 -0.00029 0.00000 -0.01832 -0.01829 3.12632 D6 2.60253 0.00015 0.00000 -0.02239 -0.02242 2.58011 D7 0.44745 0.00032 0.00000 -0.02291 -0.02287 0.42457 D8 -1.56941 0.00021 0.00000 -0.02326 -0.02327 -1.59268 D9 -1.05691 0.00055 0.00000 -0.03411 -0.03413 -1.09104 D10 1.18972 -0.00065 0.00000 -0.03536 -0.03538 1.15435 D11 3.11406 0.00014 0.00000 -0.03126 -0.03130 3.08277 D12 0.01476 0.00073 0.00000 -0.00581 -0.00581 0.00896 D13 -3.03653 0.00028 0.00000 -0.00478 -0.00477 -3.04130 D14 3.05997 0.00068 0.00000 -0.00546 -0.00547 3.05449 D15 0.00867 0.00023 0.00000 -0.00443 -0.00443 0.00424 D16 1.55863 0.00123 0.00000 0.00744 0.00747 1.56610 D17 -2.91340 -0.00046 0.00000 -0.00166 -0.00167 -2.91507 D18 -0.11447 0.00035 0.00000 0.00211 0.00211 -0.11236 D19 -1.48212 0.00129 0.00000 0.00704 0.00708 -1.47504 D20 0.32904 -0.00040 0.00000 -0.00207 -0.00206 0.32697 D21 3.12796 0.00041 0.00000 0.00170 0.00172 3.12968 D22 0.91642 0.00225 0.00000 0.00317 0.00312 0.91954 D23 -0.18049 -0.00026 0.00000 -0.00341 -0.00340 -0.18390 D24 3.00084 0.00080 0.00000 -0.00370 -0.00371 2.99713 D25 -2.13106 0.00177 0.00000 0.00424 0.00420 -2.12685 D26 3.05522 -0.00074 0.00000 -0.00234 -0.00232 3.05290 D27 -0.04664 0.00032 0.00000 -0.00264 -0.00263 -0.04927 D28 -0.00885 0.00026 0.00000 -0.00079 -0.00080 -0.00965 D29 3.11920 0.00022 0.00000 -0.00004 -0.00005 3.11916 D30 -3.11298 -0.00024 0.00000 -0.00247 -0.00246 -3.11543 D31 0.01507 -0.00027 0.00000 -0.00171 -0.00170 0.01337 D32 0.37737 -0.00116 0.00000 -0.02803 -0.02803 0.34934 D33 -2.81104 -0.00131 0.00000 -0.02367 -0.02366 -2.83470 D34 -2.79976 -0.00069 0.00000 -0.02649 -0.02651 -2.82627 D35 0.29502 -0.00084 0.00000 -0.02213 -0.02214 0.27288 D36 1.94151 -0.00188 0.00000 0.01655 0.01659 1.95809 D37 3.12184 0.00102 0.00000 0.01850 0.01849 3.14032 D38 -0.05767 0.00001 0.00000 0.01877 0.01877 -0.03890 D39 -1.16521 -0.00235 0.00000 0.01502 0.01507 -1.15014 D40 0.01512 0.00055 0.00000 0.01696 0.01697 0.03209 D41 3.11880 -0.00046 0.00000 0.01723 0.01725 3.13605 D42 3.13045 -0.00006 0.00000 0.00254 0.00254 3.13300 D43 0.00818 -0.00007 0.00000 0.00277 0.00277 0.01096 D44 0.03823 0.00009 0.00000 -0.00213 -0.00213 0.03609 D45 -3.08405 0.00008 0.00000 -0.00190 -0.00190 -3.08595 D46 1.39356 -0.00066 0.00000 0.01889 0.01883 1.41239 D47 -0.47892 0.00077 0.00000 0.01580 0.01580 -0.46313 D48 2.98939 0.00003 0.00000 0.01269 0.01267 3.00206 D49 -1.79367 -0.00079 0.00000 0.02317 0.02313 -1.77054 D50 2.61703 0.00064 0.00000 0.02008 0.02009 2.63712 D51 -0.19784 -0.00010 0.00000 0.01697 0.01697 -0.18088 Item Value Threshold Converged? Maximum Force 0.000733 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.060386 0.001800 NO RMS Displacement 0.017035 0.001200 NO Predicted change in Energy=-4.519611D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.899379 0.140293 -0.321839 2 8 0 0.717200 -0.498185 -0.896090 3 8 0 2.891636 0.261587 -1.362643 4 6 0 0.006109 -1.370546 1.446335 5 1 0 0.572391 -2.038167 2.092042 6 6 0 -0.944037 -1.963186 0.518486 7 1 0 -1.051289 -3.044547 0.518261 8 6 0 -1.540693 0.296158 -0.337697 9 6 0 -2.187197 1.035214 -1.252565 10 1 0 -2.166834 2.114139 -1.274256 11 1 0 -2.774010 0.607722 -2.052167 12 6 0 -0.712161 0.890665 0.743780 13 6 0 -0.831886 2.162893 1.150849 14 1 0 -0.240280 2.599324 1.939396 15 1 0 -1.547072 2.855243 0.731985 16 6 0 0.238037 -0.034408 1.401361 17 1 0 0.941886 0.429031 2.100202 18 6 0 -1.579966 -1.177427 -0.379478 19 1 0 -2.192577 -1.614906 -1.170159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.461153 0.000000 3 O 1.443107 2.350128 0.000000 4 C 2.998924 2.598772 4.345168 0.000000 5 H 3.511895 3.364736 4.754221 1.087810 0.000000 6 C 3.635352 2.628109 4.816705 1.454271 2.186608 7 H 4.422150 3.407624 5.478593 2.186708 2.475060 8 C 3.443639 2.457817 4.549424 2.890203 3.977164 9 C 4.285702 3.303620 5.138595 4.228751 5.314828 10 H 4.619227 3.909590 5.387753 4.926086 6.006410 11 H 5.005306 3.840323 5.717936 4.886933 5.947570 12 C 2.918689 2.580920 4.221387 2.474383 3.470726 13 C 3.703988 3.697426 4.878239 3.643452 4.528437 14 H 3.967135 4.307123 5.116383 4.007952 4.710632 15 H 4.512154 4.361540 5.551275 4.558505 5.503394 16 C 2.399999 2.392272 3.843035 1.356864 2.145666 17 H 2.620390 3.144515 3.977544 2.131126 2.494726 18 C 3.720961 2.450557 4.799230 2.426216 3.388499 19 H 4.532601 3.128734 5.422868 3.426365 4.297226 6 7 8 9 10 6 C 0.000000 7 H 1.086667 0.000000 8 C 2.488711 3.483173 0.000000 9 C 3.697631 4.590268 1.342071 0.000000 10 H 4.618846 5.574011 2.138750 1.079335 0.000000 11 H 4.070211 4.786850 2.134841 1.080028 1.800861 12 C 2.872105 3.956231 1.486438 2.486367 2.772261 13 C 4.175762 5.250308 2.490557 2.980760 2.768681 14 H 4.830192 5.876277 3.490100 4.052844 3.778170 15 H 4.860709 5.924441 2.773657 2.767798 2.226733 16 C 2.428364 3.391631 2.509477 3.750890 4.190296 17 H 3.432380 4.305929 3.481983 4.625977 4.887810 18 C 1.352095 2.138123 1.474701 2.454953 3.461134 19 H 2.128773 2.489413 2.184058 2.651406 3.730586 11 12 13 14 15 11 H 0.000000 12 C 3.485484 0.000000 13 C 4.055824 1.341120 0.000000 14 H 5.130189 2.138149 1.078089 0.000000 15 H 3.782622 2.134663 1.079948 1.797510 0.000000 16 C 4.627267 1.480218 2.456750 2.730350 3.461901 17 H 5.575121 2.188345 2.655902 2.476599 3.735430 18 C 2.722202 2.508346 3.749568 4.629879 4.183164 19 H 2.460909 3.483200 4.637922 5.589322 4.900720 16 17 18 19 16 C 0.000000 17 H 1.094787 0.000000 18 C 2.789805 3.884489 0.000000 19 H 3.875380 4.969687 1.091722 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 1.853512 0.232181 0.011418 2 8 0 0.811493 -0.326072 -0.847371 3 8 0 2.985339 0.566506 -0.819096 4 6 0 -0.200355 -1.624709 1.163431 5 1 0 0.296884 -2.381092 1.766729 6 6 0 -0.961769 -2.067808 0.006359 7 1 0 -1.006447 -3.134151 -0.197999 8 6 0 -1.546588 0.290707 -0.531299 9 6 0 -2.085681 1.163394 -1.396719 10 1 0 -2.123218 2.228812 -1.228075 11 1 0 -2.517676 0.869967 -2.342098 12 6 0 -0.928840 0.704604 0.755781 13 6 0 -1.181326 1.879135 1.351878 14 1 0 -0.743410 2.183472 2.288833 15 1 0 -1.861687 2.614876 0.949285 16 6 0 -0.040136 -0.296182 1.387982 17 1 0 0.520758 0.054007 2.260521 18 6 0 -1.495663 -1.151933 -0.832861 19 1 0 -1.953914 -1.457513 -1.775455 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4082498 0.8720117 0.7911218 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 343.0767761045 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.001207 -0.003684 0.005152 Ang= -0.74 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) = 0.338188320138E-01 A.U. after 14 cycles NFock= 13 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 -0.000821853 -0.014993154 -0.053365964 2 8 0.011125072 0.003470605 -0.001812388 3 8 0.015622923 0.010874228 0.016981167 4 6 -0.000643049 0.000044337 -0.000314486 5 1 -0.000096885 0.000029067 -0.000012464 6 6 -0.000109158 0.000480932 -0.000205798 7 1 0.000013225 0.000060101 -0.000015362 8 6 0.000505188 -0.000287225 -0.000614889 9 6 -0.000913459 0.000049978 0.000393130 10 1 -0.000000924 0.000012038 -0.000020590 11 1 0.000010793 0.000015024 -0.000014159 12 6 0.000346376 0.000170177 0.000499881 13 6 0.000454039 0.000371037 -0.000199440 14 1 -0.000028616 -0.000007975 0.000009733 15 1 0.000016181 0.000017343 0.000005515 16 6 -0.015634810 0.004005138 0.035977759 17 1 -0.000040300 -0.000126386 0.000134567 18 6 -0.009744096 -0.004133961 0.002655701 19 1 -0.000060645 -0.000051303 -0.000081912 ------------------------------------------------------------------- Cartesian Forces: Max 0.053365964 RMS 0.009859104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032805919 RMS 0.003584645 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 64 67 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 --- -0.03714 0.00096 0.00331 0.01145 0.01185 Eigenvalues --- 0.01721 0.01868 0.01954 0.02077 0.02151 Eigenvalues --- 0.02441 0.02778 0.03966 0.04461 0.04556 Eigenvalues --- 0.05458 0.06427 0.07506 0.08042 0.08563 Eigenvalues --- 0.08615 0.09996 0.10401 0.10708 0.10813 Eigenvalues --- 0.10914 0.11211 0.12960 0.15190 0.16082 Eigenvalues --- 0.17798 0.26029 0.26216 0.26846 0.26890 Eigenvalues --- 0.26953 0.27735 0.27938 0.28036 0.35240 Eigenvalues --- 0.36504 0.38522 0.40817 0.46419 0.52955 Eigenvalues --- 0.60445 0.66154 0.75377 0.767641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D7 D8 A3 1 0.47159 0.44078 0.43477 0.42272 -0.40889 D11 D9 A4 A1 A2 1 -0.07161 -0.06599 0.06455 0.06367 -0.06249 RFO step: Lambda0=5.089741933D-07 Lambda=-2.54618753D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05097308 RMS(Int)= 0.00059659 Iteration 2 RMS(Cart)= 0.00100361 RMS(Int)= 0.00014456 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00014456 Iteration 1 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76118 0.00006 0.00000 -0.00041 -0.00041 2.76076 R2 2.72708 -0.00059 0.00000 -0.00023 -0.00023 2.72685 R3 4.53534 0.03281 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01387 0.00000 0.00000 0.00000 4.63088 R5 2.05566 -0.00008 0.00000 0.00019 0.00019 2.05586 R6 2.74817 -0.00046 0.00000 -0.00152 -0.00147 2.74670 R7 2.56410 -0.00029 0.00000 -0.00047 -0.00045 2.56365 R8 2.05350 -0.00006 0.00000 0.00007 0.00007 2.05357 R9 2.55509 -0.00061 0.00000 -0.00055 -0.00052 2.55457 R10 2.53615 0.00023 0.00000 0.00065 0.00065 2.53679 R11 2.80896 0.00103 0.00000 0.00108 0.00104 2.81000 R12 2.78678 0.00024 0.00000 0.00033 0.00033 2.78711 R13 2.03965 0.00001 0.00000 0.00024 0.00024 2.03989 R14 2.04096 0.00000 0.00000 0.00009 0.00009 2.04104 R15 2.53435 0.00027 0.00000 0.00106 0.00106 2.53541 R16 2.79721 -0.00025 0.00000 -0.00013 -0.00016 2.79705 R17 2.03729 -0.00001 0.00000 -0.00017 -0.00017 2.03713 R18 2.04081 0.00000 0.00000 -0.00007 -0.00007 2.04074 R19 2.06885 0.00001 0.00000 0.00068 0.00068 2.06952 R20 2.06305 0.00011 0.00000 0.00021 0.00021 2.06327 A1 1.88555 0.00360 0.00000 -0.00107 -0.00102 1.88453 A2 1.25593 -0.00359 0.00000 0.00107 0.00102 1.25695 A3 3.12899 0.00044 0.00000 -0.00228 -0.00231 3.12669 A4 2.49260 0.00228 0.00000 -0.00220 -0.00231 2.49029 A5 2.05864 -0.00009 0.00000 0.00012 0.00020 2.05884 A6 2.13536 0.00009 0.00000 -0.00118 -0.00111 2.13425 A7 2.08498 -0.00001 0.00000 0.00106 0.00092 2.08589 A8 2.06025 -0.00004 0.00000 0.00052 0.00059 2.06084 A9 2.08770 0.00029 0.00000 -0.00094 -0.00108 2.08662 A10 2.13146 -0.00021 0.00000 0.00029 0.00036 2.13182 A11 2.14627 0.00026 0.00000 0.00019 0.00051 2.14678 A12 2.11545 -0.00003 0.00000 -0.00533 -0.00500 2.11045 A13 2.02096 -0.00021 0.00000 0.00534 0.00466 2.02562 A14 2.15926 0.00001 0.00000 0.00069 0.00069 2.15995 A15 2.15131 0.00001 0.00000 0.00011 0.00011 2.15141 A16 1.97256 -0.00002 0.00000 -0.00078 -0.00078 1.97178 A17 2.15374 0.00031 0.00000 0.00083 0.00115 2.15489 A18 2.01648 -0.00021 0.00000 0.00294 0.00220 2.01868 A19 2.11218 -0.00011 0.00000 -0.00323 -0.00291 2.10927 A20 2.16162 -0.00001 0.00000 0.00008 0.00008 2.16170 A21 2.15263 0.00002 0.00000 0.00094 0.00093 2.15357 A22 1.96879 -0.00002 0.00000 -0.00105 -0.00105 1.96774 A23 1.78626 -0.00080 0.00000 0.00971 0.00976 1.79602 A24 1.65078 -0.00106 0.00000 -0.02262 -0.02258 1.62820 A25 1.55327 0.00122 0.00000 0.00674 0.00674 1.56001 A26 2.11813 0.00034 0.00000 0.00693 0.00671 2.12484 A27 2.10085 -0.00011 0.00000 -0.00498 -0.00497 2.09589 A28 2.01720 -0.00001 0.00000 -0.00021 0.00000 2.01720 A29 1.43054 0.00162 0.00000 -0.00079 -0.00072 1.42982 A30 1.27034 0.00100 0.00000 0.01626 0.01607 1.28641 A31 2.07648 -0.00206 0.00000 -0.01173 -0.01175 2.06473 A32 2.15240 0.00001 0.00000 0.00017 -0.00016 2.15224 A33 2.10835 -0.00012 0.00000 -0.00086 -0.00081 2.10754 A34 2.02182 0.00007 0.00000 0.00050 0.00077 2.02259 D1 -3.07063 -0.00053 0.00000 0.01698 0.01695 -3.05368 D2 0.05771 -0.00009 0.00000 0.01459 0.01453 0.07224 D3 1.01593 -0.00038 0.00000 -0.00950 -0.00942 1.00650 D4 -1.13961 -0.00022 0.00000 -0.01199 -0.01163 -1.15123 D5 3.12632 -0.00028 0.00000 -0.01190 -0.01170 3.11462 D6 2.58011 0.00019 0.00000 -0.00770 -0.00784 2.57226 D7 0.42457 0.00035 0.00000 -0.01020 -0.01004 0.41453 D8 -1.59268 0.00029 0.00000 -0.01011 -0.01012 -1.60280 D9 -1.09104 0.00051 0.00000 -0.01626 -0.01627 -1.10731 D10 1.15435 -0.00073 0.00000 -0.02262 -0.02284 1.13150 D11 3.08277 0.00008 0.00000 -0.01286 -0.01306 3.06971 D12 0.00896 0.00077 0.00000 -0.01730 -0.01730 -0.00834 D13 -3.04130 0.00031 0.00000 -0.01572 -0.01576 -3.05706 D14 3.05449 0.00069 0.00000 -0.01738 -0.01736 3.03713 D15 0.00424 0.00024 0.00000 -0.01581 -0.01582 -0.01158 D16 1.56610 0.00126 0.00000 0.01404 0.01403 1.58013 D17 -2.91507 -0.00045 0.00000 -0.00459 -0.00463 -2.91970 D18 -0.11236 0.00033 0.00000 0.00146 0.00146 -0.11090 D19 -1.47504 0.00135 0.00000 0.01405 0.01402 -1.46103 D20 0.32697 -0.00036 0.00000 -0.00459 -0.00465 0.32232 D21 3.12968 0.00042 0.00000 0.00146 0.00145 3.13113 D22 0.91954 0.00231 0.00000 0.00930 0.00931 0.92885 D23 -0.18390 -0.00028 0.00000 -0.01100 -0.01092 -0.19482 D24 2.99713 0.00084 0.00000 -0.00513 -0.00507 2.99206 D25 -2.12685 0.00182 0.00000 0.01094 0.01090 -2.11595 D26 3.05290 -0.00076 0.00000 -0.00937 -0.00933 3.04357 D27 -0.04927 0.00036 0.00000 -0.00349 -0.00347 -0.05274 D28 -0.00965 0.00026 0.00000 -0.00110 -0.00113 -0.01078 D29 3.11916 0.00024 0.00000 0.00105 0.00102 3.12017 D30 -3.11543 -0.00024 0.00000 -0.00806 -0.00803 -3.12346 D31 0.01337 -0.00027 0.00000 -0.00591 -0.00588 0.00749 D32 0.34934 -0.00113 0.00000 -0.09319 -0.09321 0.25613 D33 -2.83470 -0.00128 0.00000 -0.07889 -0.07888 -2.91358 D34 -2.82627 -0.00065 0.00000 -0.08677 -0.08681 -2.91307 D35 0.27288 -0.00080 0.00000 -0.07247 -0.07248 0.20041 D36 1.95809 -0.00197 0.00000 0.04998 0.04998 2.00807 D37 3.14032 0.00103 0.00000 0.06243 0.06245 -3.08041 D38 -0.03890 -0.00005 0.00000 0.05679 0.05682 0.01792 D39 -1.15014 -0.00245 0.00000 0.04358 0.04361 -1.10653 D40 0.03209 0.00055 0.00000 0.05602 0.05608 0.08817 D41 3.13605 -0.00053 0.00000 0.05039 0.05045 -3.09668 D42 3.13300 -0.00010 0.00000 0.00422 0.00421 3.13720 D43 0.01096 -0.00009 0.00000 0.00652 0.00650 0.01745 D44 0.03609 0.00006 0.00000 -0.01099 -0.01097 0.02513 D45 -3.08595 0.00007 0.00000 -0.00869 -0.00867 -3.09462 D46 1.41239 -0.00084 0.00000 0.04925 0.04920 1.46159 D47 -0.46313 0.00073 0.00000 0.05067 0.05071 -0.41242 D48 3.00206 0.00001 0.00000 0.04586 0.04586 3.04792 D49 -1.77054 -0.00097 0.00000 0.06328 0.06323 -1.70731 D50 2.63712 0.00059 0.00000 0.06471 0.06474 2.70186 D51 -0.18088 -0.00013 0.00000 0.05990 0.05989 -0.12099 Item Value Threshold Converged? Maximum Force 0.000867 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.171948 0.001800 NO RMS Displacement 0.050984 0.001200 NO Predicted change in Energy=-1.360481D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.903011 0.159689 -0.281484 2 8 0 0.739086 -0.491180 -0.878121 3 8 0 2.907689 0.302975 -1.307300 4 6 0 -0.014021 -1.382846 1.450630 5 1 0 0.535492 -2.051184 2.110110 6 6 0 -0.937817 -1.974105 0.496875 7 1 0 -1.032211 -3.056569 0.479889 8 6 0 -1.551473 0.289819 -0.334279 9 6 0 -2.246826 1.027414 -1.214342 10 1 0 -2.257825 2.106821 -1.215918 11 1 0 -2.847699 0.598543 -2.002747 12 6 0 -0.704950 0.886772 0.732580 13 6 0 -0.774449 2.175974 1.097587 14 1 0 -0.166729 2.614330 1.872576 15 1 0 -1.462273 2.882214 0.656756 16 6 0 0.218547 -0.046763 1.415560 17 1 0 0.905255 0.410042 2.136048 18 6 0 -1.563297 -1.183376 -0.403648 19 1 0 -2.150873 -1.617671 -1.214968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.460933 0.000000 3 O 1.442986 2.348982 0.000000 4 C 3.009094 2.604864 4.357128 0.000000 5 H 3.532391 3.377067 4.779966 1.087913 0.000000 6 C 3.637200 2.627105 4.819550 1.453491 2.186117 7 H 4.420355 3.400428 5.477536 2.186413 2.475098 8 C 3.457337 2.480400 4.564106 2.889198 3.976274 9 C 4.341004 3.366727 5.206004 4.230466 5.317052 10 H 4.687968 3.980602 5.472179 4.931826 6.012827 11 H 5.071940 3.913733 5.804782 4.886864 5.948329 12 C 2.891096 2.564829 4.189641 2.478738 3.473884 13 C 3.624366 3.648003 4.780141 3.656240 4.539826 14 H 3.866401 4.246295 4.990593 4.022284 4.724040 15 H 4.429172 4.310640 5.441191 4.573664 5.517402 16 C 2.400000 2.393625 3.842886 1.356626 2.144891 17 H 2.627290 3.150401 3.984702 2.128219 2.488982 18 C 3.719413 2.450557 4.797452 2.424539 3.387769 19 H 4.523757 3.119986 5.411697 3.424426 4.296584 6 7 8 9 10 6 C 0.000000 7 H 1.086705 0.000000 8 C 2.488522 3.482933 0.000000 9 C 3.694710 4.585262 1.342413 0.000000 10 H 4.618445 5.571220 2.139559 1.079465 0.000000 11 H 4.063776 4.776957 2.135251 1.080074 1.800543 12 C 2.880000 3.964958 1.486990 2.487502 2.774272 13 C 4.196511 5.275178 2.492305 2.971885 2.749089 14 H 4.851893 5.903197 3.491572 4.046501 3.764178 15 H 4.887172 5.956961 2.776800 2.748966 2.177393 16 C 2.428128 3.390989 2.511612 3.761424 4.206545 17 H 3.430447 4.302794 3.486041 4.641323 4.911192 18 C 1.351820 2.138116 1.474875 2.451944 3.459415 19 H 2.128134 2.488850 2.184815 2.646825 3.726028 11 12 13 14 15 11 H 0.000000 12 C 3.486612 0.000000 13 C 4.049534 1.341679 0.000000 14 H 5.125341 2.138628 1.078001 0.000000 15 H 3.769286 2.135668 1.079911 1.796779 0.000000 16 C 4.637144 1.480134 2.455140 2.727401 3.461192 17 H 5.590154 2.188551 2.649212 2.465249 3.728958 18 C 2.716991 2.512625 3.763140 4.642646 4.202819 19 H 2.453113 3.486527 4.651258 5.601749 4.922041 16 17 18 19 16 C 0.000000 17 H 1.095145 0.000000 18 C 2.788615 3.883656 0.000000 19 H 3.873188 4.967983 1.091833 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 1.853292 0.212131 -0.014144 2 8 0 0.798723 -0.347105 -0.856443 3 8 0 2.974430 0.538324 -0.861997 4 6 0 -0.211852 -1.624177 1.176570 5 1 0 0.272967 -2.384904 1.784681 6 6 0 -0.985137 -2.061832 0.026299 7 1 0 -1.037760 -3.127651 -0.179099 8 6 0 -1.568885 0.299734 -0.498092 9 6 0 -2.172710 1.163326 -1.329764 10 1 0 -2.222087 2.227707 -1.156850 11 1 0 -2.652736 0.862921 -2.249487 12 6 0 -0.886777 0.723094 0.753561 13 6 0 -1.048257 1.932553 1.311448 14 1 0 -0.560077 2.244637 2.220497 15 1 0 -1.699326 2.692322 0.905162 16 6 0 -0.024735 -0.297663 1.390535 17 1 0 0.548008 0.042805 2.259667 18 6 0 -1.519003 -1.141449 -0.807546 19 1 0 -1.982743 -1.443202 -1.748817 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4135388 0.8754483 0.7865966 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 343.0704930511 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 0.004435 -0.010994 0.006532 Ang= 1.55 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) = 0.336397741196E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-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 0.000367309 -0.014722320 -0.053297163 2 8 0.010520459 0.003219544 -0.001638260 3 8 0.015446891 0.011040807 0.017200564 4 6 -0.000588079 -0.000096724 -0.000161784 5 1 -0.000078652 0.000008849 -0.000009109 6 6 0.000008741 0.000321414 -0.000219266 7 1 0.000050060 0.000054309 -0.000047826 8 6 0.000552724 -0.000027616 -0.000610768 9 6 -0.000626849 -0.000020970 0.000385512 10 1 0.000010153 0.000011586 0.000014160 11 1 0.000016772 0.000006122 -0.000012223 12 6 0.000359324 -0.000011028 0.000254464 13 6 0.000066292 0.000109096 0.000025350 14 1 -0.000039643 -0.000010929 0.000026074 15 1 0.000036857 0.000002304 -0.000048069 16 6 -0.016139421 0.003970400 0.035697124 17 1 -0.000007903 0.000014746 -0.000016335 18 6 -0.009822475 -0.003929060 0.002503026 19 1 -0.000132559 0.000059468 -0.000045473 ------------------------------------------------------------------- Cartesian Forces: Max 0.053297163 RMS 0.009830392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032824875 RMS 0.003574689 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 64 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 --- -0.03698 0.00071 0.00205 0.01145 0.01182 Eigenvalues --- 0.01720 0.01867 0.01954 0.02078 0.02151 Eigenvalues --- 0.02450 0.02777 0.03971 0.04461 0.04556 Eigenvalues --- 0.05431 0.06357 0.07530 0.08056 0.08564 Eigenvalues --- 0.08616 0.10026 0.10401 0.10708 0.10814 Eigenvalues --- 0.10915 0.11217 0.12973 0.15230 0.16093 Eigenvalues --- 0.17796 0.26038 0.26216 0.26846 0.26891 Eigenvalues --- 0.26955 0.27735 0.27938 0.28036 0.35208 Eigenvalues --- 0.36513 0.38554 0.40819 0.46449 0.52940 Eigenvalues --- 0.60452 0.66117 0.75385 0.767591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D7 D8 A3 1 0.47665 0.43798 0.43248 0.41964 -0.40647 D11 D9 A1 A4 A2 1 -0.07998 -0.07410 0.06486 0.06384 -0.06226 RFO step: Lambda0=1.005196303D-07 Lambda=-1.91028033D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03460651 RMS(Int)= 0.01108096 Iteration 2 RMS(Cart)= 0.01582800 RMS(Int)= 0.00146734 Iteration 3 RMS(Cart)= 0.00083187 RMS(Int)= 0.00030662 Iteration 4 RMS(Cart)= 0.00002319 RMS(Int)= 0.00030621 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030621 Iteration 1 RMS(Cart)= 0.00000319 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76076 0.00047 0.00000 -0.00098 -0.00097 2.75980 R2 2.72685 -0.00038 0.00000 -0.00135 -0.00135 2.72550 R3 4.53534 0.03282 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01360 0.00000 0.00000 0.00000 4.63088 R5 2.05586 -0.00005 0.00000 0.00011 0.00011 2.05596 R6 2.74670 -0.00034 0.00000 -0.00217 -0.00204 2.74466 R7 2.56365 -0.00011 0.00000 0.00024 0.00027 2.56392 R8 2.05357 -0.00006 0.00000 -0.00001 -0.00001 2.05356 R9 2.55457 -0.00042 0.00000 -0.00167 -0.00158 2.55299 R10 2.53679 0.00005 0.00000 0.00068 0.00068 2.53747 R11 2.81000 0.00062 0.00000 0.00070 0.00054 2.81054 R12 2.78711 0.00017 0.00000 0.00099 0.00092 2.78803 R13 2.03989 0.00001 0.00000 0.00033 0.00033 2.04022 R14 2.04104 0.00000 0.00000 -0.00011 -0.00011 2.04093 R15 2.53541 0.00009 0.00000 0.00116 0.00116 2.53657 R16 2.79705 -0.00030 0.00000 -0.00091 -0.00098 2.79607 R17 2.03713 -0.00001 0.00000 -0.00038 -0.00038 2.03675 R18 2.04074 0.00000 0.00000 -0.00004 -0.00004 2.04069 R19 2.06952 -0.00001 0.00000 0.00070 0.00070 2.07022 R20 2.06327 0.00008 0.00000 0.00034 0.00034 2.06360 A1 1.88453 0.00369 0.00000 0.00031 0.00121 1.88574 A2 1.25695 -0.00368 0.00000 -0.00007 -0.00108 1.25587 A3 3.12669 0.00038 0.00000 0.01016 0.01012 3.13681 A4 2.49029 0.00234 0.00000 0.00425 0.00221 2.49250 A5 2.05884 -0.00006 0.00000 -0.00037 -0.00026 2.05858 A6 2.13425 0.00013 0.00000 -0.00090 -0.00078 2.13347 A7 2.08589 -0.00007 0.00000 0.00125 0.00100 2.08690 A8 2.06084 -0.00001 0.00000 0.00068 0.00075 2.06158 A9 2.08662 0.00024 0.00000 -0.00102 -0.00118 2.08544 A10 2.13182 -0.00019 0.00000 0.00032 0.00040 2.13222 A11 2.14678 0.00014 0.00000 0.00056 0.00082 2.14760 A12 2.11045 0.00005 0.00000 -0.00361 -0.00335 2.10711 A13 2.02562 -0.00017 0.00000 0.00330 0.00274 2.02835 A14 2.15995 -0.00003 0.00000 -0.00013 -0.00013 2.15983 A15 2.15141 0.00002 0.00000 0.00041 0.00041 2.15182 A16 1.97178 0.00001 0.00000 -0.00028 -0.00028 1.97150 A17 2.15489 0.00008 0.00000 0.00146 0.00179 2.15669 A18 2.01868 -0.00008 0.00000 0.00208 0.00142 2.02009 A19 2.10927 -0.00001 0.00000 -0.00346 -0.00313 2.10614 A20 2.16170 0.00001 0.00000 0.00020 0.00020 2.16190 A21 2.15357 -0.00002 0.00000 0.00037 0.00037 2.15394 A22 1.96774 0.00001 0.00000 -0.00055 -0.00055 1.96719 A23 1.79602 -0.00096 0.00000 -0.01373 -0.01397 1.78204 A24 1.62820 -0.00081 0.00000 0.00649 0.00632 1.63452 A25 1.56001 0.00118 0.00000 0.00127 0.00162 1.56164 A26 2.12484 0.00025 0.00000 0.00454 0.00443 2.12926 A27 2.09589 -0.00003 0.00000 -0.00151 -0.00146 2.09443 A28 2.01720 0.00000 0.00000 -0.00101 -0.00094 2.01626 A29 1.42982 0.00153 0.00000 0.00759 0.00731 1.43713 A30 1.28641 0.00108 0.00000 0.00489 0.00462 1.29103 A31 2.06473 -0.00206 0.00000 -0.00847 -0.00806 2.05667 A32 2.15224 -0.00002 0.00000 -0.00032 -0.00061 2.15163 A33 2.10754 -0.00006 0.00000 0.00071 0.00083 2.10837 A34 2.02259 0.00003 0.00000 -0.00065 -0.00049 2.02209 D1 -3.05368 -0.00054 0.00000 -0.11154 -0.11158 3.11792 D2 0.07224 -0.00016 0.00000 -0.10086 -0.10094 -0.02870 D3 1.00650 -0.00026 0.00000 0.05458 0.05445 1.06095 D4 -1.15123 -0.00006 0.00000 0.05082 0.05095 -1.10028 D5 3.11462 -0.00011 0.00000 0.05165 0.05168 -3.11689 D6 2.57226 0.00021 0.00000 0.06383 0.06368 2.63595 D7 0.41453 0.00041 0.00000 0.06006 0.06019 0.47472 D8 -1.60280 0.00036 0.00000 0.06090 0.06091 -1.54189 D9 -1.10731 0.00040 0.00000 0.10702 0.10696 -1.00035 D10 1.13150 -0.00080 0.00000 0.10097 0.10093 1.23244 D11 3.06971 -0.00004 0.00000 0.10341 0.10334 -3.11013 D12 -0.00834 0.00074 0.00000 -0.02088 -0.02087 -0.02921 D13 -3.05706 0.00026 0.00000 -0.02062 -0.02046 -3.07752 D14 3.03713 0.00070 0.00000 -0.02122 -0.02136 3.01577 D15 -0.01158 0.00022 0.00000 -0.02097 -0.02095 -0.03253 D16 1.58013 0.00114 0.00000 0.00011 0.00043 1.58056 D17 -2.91970 -0.00042 0.00000 0.00040 0.00025 -2.91945 D18 -0.11090 0.00033 0.00000 0.00744 0.00742 -0.10348 D19 -1.46103 0.00120 0.00000 0.00043 0.00090 -1.46013 D20 0.32232 -0.00036 0.00000 0.00073 0.00073 0.32305 D21 3.13113 0.00039 0.00000 0.00776 0.00789 3.13902 D22 0.92885 0.00238 0.00000 0.00600 0.00552 0.93437 D23 -0.19482 -0.00023 0.00000 -0.00649 -0.00648 -0.20130 D24 2.99206 0.00086 0.00000 0.00071 0.00058 2.99264 D25 -2.11595 0.00187 0.00000 0.00625 0.00593 -2.11002 D26 3.04357 -0.00074 0.00000 -0.00624 -0.00607 3.03750 D27 -0.05274 0.00035 0.00000 0.00096 0.00099 -0.05175 D28 -0.01078 0.00026 0.00000 0.00169 0.00160 -0.00918 D29 3.12017 0.00024 0.00000 0.00184 0.00174 3.12191 D30 -3.12346 -0.00026 0.00000 -0.00955 -0.00945 -3.13291 D31 0.00749 -0.00028 0.00000 -0.00941 -0.00931 -0.00182 D32 0.25613 -0.00095 0.00000 -0.08229 -0.08229 0.17383 D33 -2.91358 -0.00114 0.00000 -0.07881 -0.07866 -2.99224 D34 -2.91307 -0.00044 0.00000 -0.07166 -0.07180 -2.98487 D35 0.20041 -0.00064 0.00000 -0.06818 -0.06817 0.13224 D36 2.00807 -0.00199 0.00000 0.04832 0.04871 2.05679 D37 -3.08041 0.00093 0.00000 0.06260 0.06251 -3.01791 D38 0.01792 -0.00011 0.00000 0.05575 0.05580 0.07372 D39 -1.10653 -0.00248 0.00000 0.03786 0.03841 -1.06812 D40 0.08817 0.00044 0.00000 0.05214 0.05221 0.14037 D41 -3.09668 -0.00060 0.00000 0.04529 0.04550 -3.05118 D42 3.13720 -0.00014 0.00000 -0.00086 -0.00079 3.13641 D43 0.01745 -0.00015 0.00000 -0.00228 -0.00221 0.01524 D44 0.02513 0.00006 0.00000 -0.00461 -0.00467 0.02045 D45 -3.09462 0.00005 0.00000 -0.00602 -0.00609 -3.10071 D46 1.46159 -0.00102 0.00000 0.03459 0.03411 1.49571 D47 -0.41242 0.00062 0.00000 0.04563 0.04560 -0.36682 D48 3.04792 -0.00009 0.00000 0.03905 0.03888 3.08680 D49 -1.70731 -0.00120 0.00000 0.03806 0.03771 -1.66960 D50 2.70186 0.00043 0.00000 0.04910 0.04920 2.75105 D51 -0.12099 -0.00028 0.00000 0.04252 0.04248 -0.07850 Item Value Threshold Converged? Maximum Force 0.000675 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.196953 0.001800 NO RMS Displacement 0.051253 0.001200 NO Predicted change in Energy=-1.060453D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.928859 0.137288 -0.236637 2 8 0 0.749549 -0.442188 -0.874030 3 8 0 2.963926 0.254031 -1.234213 4 6 0 -0.025638 -1.383595 1.446574 5 1 0 0.509515 -2.050894 2.118883 6 6 0 -0.920744 -1.976874 0.468666 7 1 0 -0.995105 -3.060451 0.433413 8 6 0 -1.565293 0.288414 -0.332756 9 6 0 -2.315675 1.020556 -1.171759 10 1 0 -2.362048 2.098963 -1.149170 11 1 0 -2.930141 0.588633 -1.947844 12 6 0 -0.702224 0.890099 0.718470 13 6 0 -0.737308 2.189387 1.053689 14 1 0 -0.117464 2.629522 1.817708 15 1 0 -1.405830 2.903632 0.596424 16 6 0 0.202765 -0.046439 1.420723 17 1 0 0.874723 0.408831 2.156488 18 6 0 -1.543603 -1.183570 -0.430151 19 1 0 -2.109628 -1.614447 -1.258674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.460423 0.000000 3 O 1.442272 2.349025 0.000000 4 C 2.994386 2.621520 4.336580 0.000000 5 H 3.514421 3.406330 4.751849 1.087969 0.000000 6 C 3.617647 2.635901 4.792431 1.452411 2.185026 7 H 4.384526 3.407129 5.425927 2.185910 2.474650 8 C 3.498740 2.487016 4.618185 2.886549 3.973378 9 C 4.435165 3.409379 5.335321 4.228461 5.314493 10 H 4.805494 4.026808 5.637109 4.932028 6.012267 11 H 5.171250 3.969356 5.946533 4.883430 5.944460 12 C 2.898543 2.533513 4.202167 2.481449 3.475473 13 C 3.603401 3.584972 4.762271 3.664291 4.546338 14 H 3.823481 4.175232 4.944911 4.031288 4.731819 15 H 4.412120 4.242923 5.428294 4.583448 5.525736 16 C 2.400000 2.391962 3.842262 1.356769 2.144613 17 H 2.629066 3.150229 3.985672 2.127774 2.486974 18 C 3.720230 2.450556 4.799066 2.422050 3.386019 19 H 4.519128 3.114007 5.406733 3.422671 4.296312 6 7 8 9 10 6 C 0.000000 7 H 1.086697 0.000000 8 C 2.487820 3.482388 0.000000 9 C 3.690720 4.579858 1.342770 0.000000 10 H 4.615971 5.567104 2.139962 1.079640 0.000000 11 H 4.056972 4.767658 2.135755 1.080016 1.800475 12 C 2.886119 3.971634 1.487276 2.488616 2.775688 13 C 4.211131 5.292635 2.494291 2.968169 2.738712 14 H 4.866627 5.921344 3.493064 4.044480 3.757927 15 H 4.906217 5.980430 2.779958 2.738661 2.146845 16 C 2.428016 3.390271 2.512537 3.768552 4.217269 17 H 3.429874 4.301297 3.487767 4.650815 4.925506 18 C 1.350984 2.137586 1.475362 2.450357 3.458592 19 H 2.128028 2.489227 2.185064 2.644476 3.723590 11 12 13 14 15 11 H 0.000000 12 C 3.487654 0.000000 13 C 4.047237 1.342293 0.000000 14 H 5.124038 2.139127 1.077799 0.000000 15 H 3.762452 2.136416 1.079889 1.796262 0.000000 16 C 4.643884 1.479617 2.453032 2.724135 3.459764 17 H 5.599541 2.187756 2.642951 2.455744 3.722735 18 C 2.714144 2.515422 3.772098 4.650421 4.216403 19 H 2.449848 3.487497 4.658265 5.607506 4.934547 16 17 18 19 16 C 0.000000 17 H 1.095514 0.000000 18 C 2.787221 3.882621 0.000000 19 H 3.871043 4.966220 1.092012 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 1.863116 0.224513 -0.036387 2 8 0 0.783523 -0.305975 -0.864576 3 8 0 2.983823 0.515972 -0.896162 4 6 0 -0.166508 -1.585523 1.216905 5 1 0 0.333596 -2.318163 1.846835 6 6 0 -0.929478 -2.072232 0.080908 7 1 0 -0.944183 -3.142737 -0.105407 8 6 0 -1.607804 0.255730 -0.475614 9 6 0 -2.308764 1.067329 -1.283694 10 1 0 -2.412536 2.129910 -1.123143 11 1 0 -2.820956 0.723196 -2.170071 12 6 0 -0.884311 0.739489 0.730423 13 6 0 -1.018947 1.978213 1.229609 14 1 0 -0.500646 2.332333 2.105745 15 1 0 -1.675145 2.722781 0.803953 16 6 0 -0.005749 -0.249833 1.392719 17 1 0 0.566344 0.125108 2.248452 18 6 0 -1.500968 -1.187081 -0.764706 19 1 0 -1.959920 -1.521157 -1.697577 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4343390 0.8680056 0.7770437 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9459857402 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999820 0.015182 -0.008669 -0.007416 Ang= 2.18 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) = 0.335138230728E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-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 0.000779810 -0.012926862 -0.053131040 2 8 0.010009700 0.003055620 -0.001745889 3 8 0.015946150 0.009779552 0.017457992 4 6 0.000036384 0.000078467 0.000238018 5 1 -0.000016036 0.000007400 0.000017538 6 6 0.000127543 -0.000200226 -0.000022197 7 1 0.000024848 0.000013104 0.000008433 8 6 0.000221091 0.000356431 -0.000613428 9 6 -0.000174765 -0.000142563 0.000414929 10 1 0.000027824 -0.000034350 0.000041291 11 1 0.000006526 0.000000287 0.000021701 12 6 -0.000162056 0.000314482 0.000366031 13 6 -0.000130954 -0.000257954 -0.000152008 14 1 -0.000030348 -0.000000125 0.000035933 15 1 0.000040263 -0.000039534 -0.000073911 16 6 -0.016246986 0.003135684 0.035457801 17 1 -0.000127009 0.000027761 0.000012998 18 6 -0.010275949 -0.003249073 0.001700396 19 1 -0.000056035 0.000081898 -0.000034587 ------------------------------------------------------------------- Cartesian Forces: Max 0.053131040 RMS 0.009741665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032855595 RMS 0.003570834 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 68 69 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 --- -0.03702 0.00067 0.00179 0.01148 0.01182 Eigenvalues --- 0.01720 0.01867 0.01954 0.02080 0.02151 Eigenvalues --- 0.02460 0.02777 0.03973 0.04462 0.04556 Eigenvalues --- 0.05435 0.06339 0.07438 0.08038 0.08563 Eigenvalues --- 0.08613 0.09976 0.10398 0.10703 0.10809 Eigenvalues --- 0.10911 0.11186 0.12980 0.15206 0.16086 Eigenvalues --- 0.17777 0.26043 0.26217 0.26846 0.26891 Eigenvalues --- 0.26955 0.27734 0.27938 0.28035 0.35171 Eigenvalues --- 0.36498 0.38587 0.40801 0.46452 0.52937 Eigenvalues --- 0.60458 0.66138 0.75388 0.767531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D7 D8 A3 1 0.47476 0.43781 0.43243 0.42037 -0.40804 D11 D9 A4 A1 A2 1 -0.07731 -0.07091 0.06784 0.06618 -0.06297 RFO step: Lambda0=1.193008855D-08 Lambda=-4.71341561D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00292667 RMS(Int)= 0.01747165 Iteration 2 RMS(Cart)= 0.00029234 RMS(Int)= 0.01727733 Iteration 3 RMS(Cart)= 0.00028541 RMS(Int)= 0.01708761 Iteration 4 RMS(Cart)= 0.00027874 RMS(Int)= 0.01690232 Iteration 5 RMS(Cart)= 0.00027231 RMS(Int)= 0.01672131 Iteration 6 RMS(Cart)= 0.00026611 RMS(Int)= 0.01654441 Iteration 7 RMS(Cart)= 0.00026013 RMS(Int)= 0.01637149 Iteration 8 RMS(Cart)= 0.00025436 RMS(Int)= 0.01620240 Iteration 9 RMS(Cart)= 0.00024878 RMS(Int)= 0.01603702 Iteration 10 RMS(Cart)= 0.00024340 RMS(Int)= 0.01587521 Iteration 11 RMS(Cart)= 0.00023820 RMS(Int)= 0.01571685 Iteration 12 RMS(Cart)= 0.00023317 RMS(Int)= 0.01556184 Iteration 13 RMS(Cart)= 0.00022830 RMS(Int)= 0.01541006 Iteration 14 RMS(Cart)= 0.00022360 RMS(Int)= 0.01526140 Iteration 15 RMS(Cart)= 0.00021904 RMS(Int)= 0.01511578 Iteration 16 RMS(Cart)= 0.00021463 RMS(Int)= 0.01497308 Iteration 17 RMS(Cart)= 0.00021035 RMS(Int)= 0.01483323 Iteration 18 RMS(Cart)= 0.00020621 RMS(Int)= 0.01469613 Iteration 19 RMS(Cart)= 0.00020219 RMS(Int)= 0.01456170 Iteration 20 RMS(Cart)= 0.00019829 RMS(Int)= 0.01442986 Iteration 21 RMS(Cart)= 0.00019451 RMS(Int)= 0.01430053 Iteration 22 RMS(Cart)= 0.00019084 RMS(Int)= 0.01417364 Iteration 23 RMS(Cart)= 0.00018728 RMS(Int)= 0.01404911 Iteration 24 RMS(Cart)= 0.00018382 RMS(Int)= 0.01392689 Iteration 25 RMS(Cart)= 0.00018046 RMS(Int)= 0.01380690 Iteration 26 RMS(Cart)= 0.00017720 RMS(Int)= 0.01368907 Iteration 27 RMS(Cart)= 0.00017402 RMS(Int)= 0.01357336 Iteration 28 RMS(Cart)= 0.00017093 RMS(Int)= 0.01345970 Iteration 29 RMS(Cart)= 0.00016793 RMS(Int)= 0.01334804 Iteration 30 RMS(Cart)= 0.00016501 RMS(Int)= 0.01323831 Iteration 31 RMS(Cart)= 0.00016216 RMS(Int)= 0.01313048 Iteration 32 RMS(Cart)= 0.00015940 RMS(Int)= 0.01302449 Iteration 33 RMS(Cart)= 0.00015670 RMS(Int)= 0.01292028 Iteration 34 RMS(Cart)= 0.00015408 RMS(Int)= 0.01281782 Iteration 35 RMS(Cart)= 0.00015152 RMS(Int)= 0.01271706 Iteration 36 RMS(Cart)= 0.00014903 RMS(Int)= 0.01261796 Iteration 37 RMS(Cart)= 0.00014660 RMS(Int)= 0.01252046 Iteration 38 RMS(Cart)= 0.00014423 RMS(Int)= 0.01242455 Iteration 39 RMS(Cart)= 0.00014192 RMS(Int)= 0.01233016 Iteration 40 RMS(Cart)= 0.00013967 RMS(Int)= 0.01223728 Iteration 41 RMS(Cart)= 0.00013748 RMS(Int)= 0.01214585 Iteration 42 RMS(Cart)= 0.00013533 RMS(Int)= 0.01205585 Iteration 43 RMS(Cart)= 0.00013324 RMS(Int)= 0.01196724 Iteration 44 RMS(Cart)= 0.00013120 RMS(Int)= 0.01187999 Iteration 45 RMS(Cart)= 0.00012920 RMS(Int)= 0.01179406 Iteration 46 RMS(Cart)= 0.00012725 RMS(Int)= 0.01170943 Iteration 47 RMS(Cart)= 0.00012535 RMS(Int)= 0.01162606 Iteration 48 RMS(Cart)= 0.00012349 RMS(Int)= 0.01154393 Iteration 49 RMS(Cart)= 0.00012167 RMS(Int)= 0.01146301 Iteration 50 RMS(Cart)= 0.00011989 RMS(Int)= 0.01138326 Iteration 51 RMS(Cart)= 0.00011816 RMS(Int)= 0.01130467 Iteration 52 RMS(Cart)= 0.00011646 RMS(Int)= 0.01122721 Iteration 53 RMS(Cart)= 0.00011480 RMS(Int)= 0.01115086 Iteration 54 RMS(Cart)= 0.00011317 RMS(Int)= 0.01107558 Iteration 55 RMS(Cart)= 0.00011159 RMS(Int)= 0.01100136 Iteration 56 RMS(Cart)= 0.00011003 RMS(Int)= 0.01092817 Iteration 57 RMS(Cart)= 0.00010851 RMS(Int)= 0.01085600 Iteration 58 RMS(Cart)= 0.00010702 RMS(Int)= 0.01078481 Iteration 59 RMS(Cart)= 0.00010556 RMS(Int)= 0.01071460 Iteration 60 RMS(Cart)= 0.00010413 RMS(Int)= 0.01064533 Iteration 61 RMS(Cart)= 0.00010273 RMS(Int)= 0.01057699 Iteration 62 RMS(Cart)= 0.00010136 RMS(Int)= 0.01050956 Iteration 63 RMS(Cart)= 0.00010002 RMS(Int)= 0.01044303 Iteration 64 RMS(Cart)= 0.00009871 RMS(Int)= 0.01037737 Iteration 65 RMS(Cart)= 0.00009742 RMS(Int)= 0.01031256 Iteration 66 RMS(Cart)= 0.00009616 RMS(Int)= 0.01024859 Iteration 67 RMS(Cart)= 0.00009492 RMS(Int)= 0.01018545 Iteration 68 RMS(Cart)= 0.00009370 RMS(Int)= 0.01012311 Iteration 69 RMS(Cart)= 0.00009251 RMS(Int)= 0.01006157 Iteration 70 RMS(Cart)= 0.00009135 RMS(Int)= 0.01000079 Iteration 71 RMS(Cart)= 0.00009020 RMS(Int)= 0.00994078 Iteration 72 RMS(Cart)= 0.00008908 RMS(Int)= 0.00988152 Iteration 73 RMS(Cart)= 0.00008798 RMS(Int)= 0.00982298 Iteration 74 RMS(Cart)= 0.00008690 RMS(Int)= 0.00976516 Iteration 75 RMS(Cart)= 0.00008584 RMS(Int)= 0.00970805 Iteration 76 RMS(Cart)= 0.00008480 RMS(Int)= 0.00965163 Iteration 77 RMS(Cart)= 0.00008378 RMS(Int)= 0.00959589 Iteration 78 RMS(Cart)= 0.00008278 RMS(Int)= 0.00954081 Iteration 79 RMS(Cart)= 0.00008179 RMS(Int)= 0.00948639 Iteration 80 RMS(Cart)= 0.00008082 RMS(Int)= 0.00943261 Iteration 81 RMS(Cart)= 0.00007988 RMS(Int)= 0.00937946 Iteration 82 RMS(Cart)= 0.00007894 RMS(Int)= 0.00932693 Iteration 83 RMS(Cart)= 0.00007803 RMS(Int)= 0.00927501 Iteration 84 RMS(Cart)= 0.00007713 RMS(Int)= 0.00922368 Iteration 85 RMS(Cart)= 0.00007624 RMS(Int)= 0.00917295 Iteration 86 RMS(Cart)= 0.00007538 RMS(Int)= 0.00912278 Iteration 87 RMS(Cart)= 0.00007452 RMS(Int)= 0.00907319 Iteration 88 RMS(Cart)= 0.00007368 RMS(Int)= 0.00902415 Iteration 89 RMS(Cart)= 0.00007286 RMS(Int)= 0.00897566 Iteration 90 RMS(Cart)= 0.00007205 RMS(Int)= 0.00892771 Iteration 91 RMS(Cart)= 0.00007125 RMS(Int)= 0.00888029 Iteration 92 RMS(Cart)= 0.00007047 RMS(Int)= 0.00883338 Iteration 93 RMS(Cart)= 0.00006970 RMS(Int)= 0.00878699 Iteration 94 RMS(Cart)= 0.00006894 RMS(Int)= 0.00874110 Iteration 95 RMS(Cart)= 0.00006819 RMS(Int)= 0.00869571 Iteration 96 RMS(Cart)= 0.00006746 RMS(Int)= 0.00865080 Iteration 97 RMS(Cart)= 0.00006674 RMS(Int)= 0.00860637 Iteration 98 RMS(Cart)= 0.00006603 RMS(Int)= 0.00856241 Iteration 99 RMS(Cart)= 0.00006533 RMS(Int)= 0.00851892 Iteration100 RMS(Cart)= 0.00006465 RMS(Int)= 0.00847588 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 6.16D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00263401 RMS(Int)= 0.01572784 Iteration 2 RMS(Cart)= 0.00023618 RMS(Int)= 0.01557087 Iteration 3 RMS(Cart)= 0.00023116 RMS(Int)= 0.01541724 Iteration 4 RMS(Cart)= 0.00022631 RMS(Int)= 0.01526683 Iteration 5 RMS(Cart)= 0.00022162 RMS(Int)= 0.01511954 Iteration 6 RMS(Cart)= 0.00021708 RMS(Int)= 0.01497526 Iteration 7 RMS(Cart)= 0.00021268 RMS(Int)= 0.01483391 Iteration 8 RMS(Cart)= 0.00020842 RMS(Int)= 0.01469538 Iteration 9 RMS(Cart)= 0.00020430 RMS(Int)= 0.01455959 Iteration 10 RMS(Cart)= 0.00020030 RMS(Int)= 0.01442646 Iteration 11 RMS(Cart)= 0.00019642 RMS(Int)= 0.01429591 Iteration 12 RMS(Cart)= 0.00019266 RMS(Int)= 0.01416785 Iteration 13 RMS(Cart)= 0.00018901 RMS(Int)= 0.01404221 Iteration 14 RMS(Cart)= 0.00018547 RMS(Int)= 0.01391893 Iteration 15 RMS(Cart)= 0.00018204 RMS(Int)= 0.01379793 Iteration 16 RMS(Cart)= 0.00017870 RMS(Int)= 0.01367915 Iteration 17 RMS(Cart)= 0.00017545 RMS(Int)= 0.01356252 Iteration 18 RMS(Cart)= 0.00017230 RMS(Int)= 0.01344799 Iteration 19 RMS(Cart)= 0.00016924 RMS(Int)= 0.01333550 Iteration 20 RMS(Cart)= 0.00016626 RMS(Int)= 0.01322498 Iteration 21 RMS(Cart)= 0.00016336 RMS(Int)= 0.01311639 Iteration 22 RMS(Cart)= 0.00016054 RMS(Int)= 0.01300967 Iteration 23 RMS(Cart)= 0.00015779 RMS(Int)= 0.01290478 Iteration 24 RMS(Cart)= 0.00015512 RMS(Int)= 0.01280166 Iteration 25 RMS(Cart)= 0.00015252 RMS(Int)= 0.01270027 Iteration 26 RMS(Cart)= 0.00014998 RMS(Int)= 0.01260056 Iteration 27 RMS(Cart)= 0.00014751 RMS(Int)= 0.01250250 Iteration 28 RMS(Cart)= 0.00014511 RMS(Int)= 0.01240604 Iteration 29 RMS(Cart)= 0.00014276 RMS(Int)= 0.01231113 Iteration 30 RMS(Cart)= 0.00014047 RMS(Int)= 0.01221775 Iteration 31 RMS(Cart)= 0.00013824 RMS(Int)= 0.01212584 Iteration 32 RMS(Cart)= 0.00013606 RMS(Int)= 0.01203539 Iteration 33 RMS(Cart)= 0.00013394 RMS(Int)= 0.01194634 Iteration 34 RMS(Cart)= 0.00013187 RMS(Int)= 0.01185867 Iteration 35 RMS(Cart)= 0.00012985 RMS(Int)= 0.01177235 Iteration 36 RMS(Cart)= 0.00012787 RMS(Int)= 0.01168734 Iteration 37 RMS(Cart)= 0.00012594 RMS(Int)= 0.01160361 Iteration 38 RMS(Cart)= 0.00012406 RMS(Int)= 0.01152113 Iteration 39 RMS(Cart)= 0.00012222 RMS(Int)= 0.01143988 Iteration 40 RMS(Cart)= 0.00012042 RMS(Int)= 0.01135982 Iteration 41 RMS(Cart)= 0.00011866 RMS(Int)= 0.01128093 Iteration 42 RMS(Cart)= 0.00011694 RMS(Int)= 0.01120318 Iteration 43 RMS(Cart)= 0.00011526 RMS(Int)= 0.01112654 Iteration 44 RMS(Cart)= 0.00011362 RMS(Int)= 0.01105100 Iteration 45 RMS(Cart)= 0.00011201 RMS(Int)= 0.01097653 Iteration 46 RMS(Cart)= 0.00011044 RMS(Int)= 0.01090310 Iteration 47 RMS(Cart)= 0.00010890 RMS(Int)= 0.01083069 Iteration 48 RMS(Cart)= 0.00010740 RMS(Int)= 0.01075929 Iteration 49 RMS(Cart)= 0.00010592 RMS(Int)= 0.01068886 Iteration 50 RMS(Cart)= 0.00010448 RMS(Int)= 0.01061939 Iteration 51 RMS(Cart)= 0.00010307 RMS(Int)= 0.01055086 Iteration 52 RMS(Cart)= 0.00010169 RMS(Int)= 0.01048325 Iteration 53 RMS(Cart)= 0.00010033 RMS(Int)= 0.01041654 Iteration 54 RMS(Cart)= 0.00009901 RMS(Int)= 0.01035071 Iteration 55 RMS(Cart)= 0.00009771 RMS(Int)= 0.01028574 Iteration 56 RMS(Cart)= 0.00009643 RMS(Int)= 0.01022162 Iteration 57 RMS(Cart)= 0.00009519 RMS(Int)= 0.01015833 Iteration 58 RMS(Cart)= 0.00009396 RMS(Int)= 0.01009585 Iteration 59 RMS(Cart)= 0.00009276 RMS(Int)= 0.01003417 Iteration 60 RMS(Cart)= 0.00009159 RMS(Int)= 0.00997327 Iteration 61 RMS(Cart)= 0.00009043 RMS(Int)= 0.00991314 Iteration 62 RMS(Cart)= 0.00008930 RMS(Int)= 0.00985376 Iteration 63 RMS(Cart)= 0.00008820 RMS(Int)= 0.00979511 Iteration 64 RMS(Cart)= 0.00008711 RMS(Int)= 0.00973719 Iteration 65 RMS(Cart)= 0.00008604 RMS(Int)= 0.00967998 Iteration 66 RMS(Cart)= 0.00008499 RMS(Int)= 0.00962346 Iteration 67 RMS(Cart)= 0.00008397 RMS(Int)= 0.00956763 Iteration 68 RMS(Cart)= 0.00008296 RMS(Int)= 0.00951246 Iteration 69 RMS(Cart)= 0.00008197 RMS(Int)= 0.00945796 Iteration 70 RMS(Cart)= 0.00008099 RMS(Int)= 0.00940410 Iteration 71 RMS(Cart)= 0.00008004 RMS(Int)= 0.00935087 Iteration 72 RMS(Cart)= 0.00007910 RMS(Int)= 0.00929827 Iteration 73 RMS(Cart)= 0.00007818 RMS(Int)= 0.00924628 Iteration 74 RMS(Cart)= 0.00007728 RMS(Int)= 0.00919489 Iteration 75 RMS(Cart)= 0.00007639 RMS(Int)= 0.00914409 Iteration 76 RMS(Cart)= 0.00007552 RMS(Int)= 0.00909387 Iteration 77 RMS(Cart)= 0.00007466 RMS(Int)= 0.00904422 Iteration 78 RMS(Cart)= 0.00007382 RMS(Int)= 0.00899513 Iteration 79 RMS(Cart)= 0.00007299 RMS(Int)= 0.00894660 Iteration 80 RMS(Cart)= 0.00007218 RMS(Int)= 0.00889860 Iteration 81 RMS(Cart)= 0.00007138 RMS(Int)= 0.00885113 Iteration 82 RMS(Cart)= 0.00007059 RMS(Int)= 0.00880419 Iteration 83 RMS(Cart)= 0.00006982 RMS(Int)= 0.00875775 Iteration 84 RMS(Cart)= 0.00006906 RMS(Int)= 0.00871183 Iteration 85 RMS(Cart)= 0.00006831 RMS(Int)= 0.00866640 Iteration 86 RMS(Cart)= 0.00006758 RMS(Int)= 0.00862146 Iteration 87 RMS(Cart)= 0.00006685 RMS(Int)= 0.00857700 Iteration 88 RMS(Cart)= 0.00006614 RMS(Int)= 0.00853301 Iteration 89 RMS(Cart)= 0.00006544 RMS(Int)= 0.00848949 Iteration 90 RMS(Cart)= 0.00006475 RMS(Int)= 0.00844643 Iteration 91 RMS(Cart)= 0.00006408 RMS(Int)= 0.00840381 Iteration 92 RMS(Cart)= 0.00006341 RMS(Int)= 0.00836164 Iteration 93 RMS(Cart)= 0.00006275 RMS(Int)= 0.00831991 Iteration 94 RMS(Cart)= 0.00006211 RMS(Int)= 0.00827860 Iteration 95 RMS(Cart)= 0.00006147 RMS(Int)= 0.00823772 Iteration 96 RMS(Cart)= 0.00006085 RMS(Int)= 0.00819725 Iteration 97 RMS(Cart)= 0.00006023 RMS(Int)= 0.00815719 Iteration 98 RMS(Cart)= 0.00005963 RMS(Int)= 0.00811754 Iteration 99 RMS(Cart)= 0.00005903 RMS(Int)= 0.00807828 Iteration100 RMS(Cart)= 0.00005844 RMS(Int)= 0.00803941 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 5.32D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00234134 RMS(Int)= 0.01398318 Iteration 2 RMS(Cart)= 0.00018699 RMS(Int)= 0.01385893 Iteration 3 RMS(Cart)= 0.00018343 RMS(Int)= 0.01373703 Iteration 4 RMS(Cart)= 0.00017999 RMS(Int)= 0.01361742 Iteration 5 RMS(Cart)= 0.00017665 RMS(Int)= 0.01350003 Iteration 6 RMS(Cart)= 0.00017340 RMS(Int)= 0.01338480 Iteration 7 RMS(Cart)= 0.00017025 RMS(Int)= 0.01327166 Iteration 8 RMS(Cart)= 0.00016719 RMS(Int)= 0.01316055 Iteration 9 RMS(Cart)= 0.00016421 RMS(Int)= 0.01305142 Iteration 10 RMS(Cart)= 0.00016132 RMS(Int)= 0.01294421 Iteration 11 RMS(Cart)= 0.00015851 RMS(Int)= 0.01283887 Iteration 12 RMS(Cart)= 0.00015577 RMS(Int)= 0.01273535 Iteration 13 RMS(Cart)= 0.00015311 RMS(Int)= 0.01263360 Iteration 14 RMS(Cart)= 0.00015052 RMS(Int)= 0.01253356 Iteration 15 RMS(Cart)= 0.00014799 RMS(Int)= 0.01243521 Iteration 16 RMS(Cart)= 0.00014554 RMS(Int)= 0.01233849 Iteration 17 RMS(Cart)= 0.00014314 RMS(Int)= 0.01224335 Iteration 18 RMS(Cart)= 0.00014081 RMS(Int)= 0.01214977 Iteration 19 RMS(Cart)= 0.00013854 RMS(Int)= 0.01205769 Iteration 20 RMS(Cart)= 0.00013632 RMS(Int)= 0.01196709 Iteration 21 RMS(Cart)= 0.00013416 RMS(Int)= 0.01187793 Iteration 22 RMS(Cart)= 0.00013205 RMS(Int)= 0.01179016 Iteration 23 RMS(Cart)= 0.00012999 RMS(Int)= 0.01170376 Iteration 24 RMS(Cart)= 0.00012799 RMS(Int)= 0.01161870 Iteration 25 RMS(Cart)= 0.00012603 RMS(Int)= 0.01153493 Iteration 26 RMS(Cart)= 0.00012412 RMS(Int)= 0.01145243 Iteration 27 RMS(Cart)= 0.00012225 RMS(Int)= 0.01137118 Iteration 28 RMS(Cart)= 0.00012043 RMS(Int)= 0.01129114 Iteration 29 RMS(Cart)= 0.00011865 RMS(Int)= 0.01121227 Iteration 30 RMS(Cart)= 0.00011691 RMS(Int)= 0.01113457 Iteration 31 RMS(Cart)= 0.00011521 RMS(Int)= 0.01105800 Iteration 32 RMS(Cart)= 0.00011354 RMS(Int)= 0.01098253 Iteration 33 RMS(Cart)= 0.00011192 RMS(Int)= 0.01090813 Iteration 34 RMS(Cart)= 0.00011033 RMS(Int)= 0.01083480 Iteration 35 RMS(Cart)= 0.00010877 RMS(Int)= 0.01076250 Iteration 36 RMS(Cart)= 0.00010725 RMS(Int)= 0.01069121 Iteration 37 RMS(Cart)= 0.00010577 RMS(Int)= 0.01062090 Iteration 38 RMS(Cart)= 0.00010431 RMS(Int)= 0.01055157 Iteration 39 RMS(Cart)= 0.00010289 RMS(Int)= 0.01048318 Iteration 40 RMS(Cart)= 0.00010149 RMS(Int)= 0.01041571 Iteration 41 RMS(Cart)= 0.00010013 RMS(Int)= 0.01034915 Iteration 42 RMS(Cart)= 0.00009879 RMS(Int)= 0.01028349 Iteration 43 RMS(Cart)= 0.00009748 RMS(Int)= 0.01021869 Iteration 44 RMS(Cart)= 0.00009620 RMS(Int)= 0.01015474 Iteration 45 RMS(Cart)= 0.00009494 RMS(Int)= 0.01009163 Iteration 46 RMS(Cart)= 0.00009371 RMS(Int)= 0.01002934 Iteration 47 RMS(Cart)= 0.00009250 RMS(Int)= 0.00996785 Iteration 48 RMS(Cart)= 0.00009132 RMS(Int)= 0.00990714 Iteration 49 RMS(Cart)= 0.00009016 RMS(Int)= 0.00984720 Iteration 50 RMS(Cart)= 0.00008903 RMS(Int)= 0.00978802 Iteration 51 RMS(Cart)= 0.00008791 RMS(Int)= 0.00972958 Iteration 52 RMS(Cart)= 0.00008682 RMS(Int)= 0.00967187 Iteration 53 RMS(Cart)= 0.00008575 RMS(Int)= 0.00961487 Iteration 54 RMS(Cart)= 0.00008469 RMS(Int)= 0.00955857 Iteration 55 RMS(Cart)= 0.00008366 RMS(Int)= 0.00950295 Iteration 56 RMS(Cart)= 0.00008265 RMS(Int)= 0.00944801 Iteration 57 RMS(Cart)= 0.00008166 RMS(Int)= 0.00939372 Iteration 58 RMS(Cart)= 0.00008068 RMS(Int)= 0.00934009 Iteration 59 RMS(Cart)= 0.00007972 RMS(Int)= 0.00928709 Iteration 60 RMS(Cart)= 0.00007878 RMS(Int)= 0.00923471 Iteration 61 RMS(Cart)= 0.00007786 RMS(Int)= 0.00918295 Iteration 62 RMS(Cart)= 0.00007696 RMS(Int)= 0.00913179 Iteration 63 RMS(Cart)= 0.00007607 RMS(Int)= 0.00908122 Iteration 64 RMS(Cart)= 0.00007519 RMS(Int)= 0.00903123 Iteration 65 RMS(Cart)= 0.00007433 RMS(Int)= 0.00898181 Iteration 66 RMS(Cart)= 0.00007349 RMS(Int)= 0.00893296 Iteration 67 RMS(Cart)= 0.00007266 RMS(Int)= 0.00888465 Iteration 68 RMS(Cart)= 0.00007185 RMS(Int)= 0.00883689 Iteration 69 RMS(Cart)= 0.00007105 RMS(Int)= 0.00878965 Iteration 70 RMS(Cart)= 0.00007026 RMS(Int)= 0.00874294 Iteration 71 RMS(Cart)= 0.00006949 RMS(Int)= 0.00869675 Iteration 72 RMS(Cart)= 0.00006873 RMS(Int)= 0.00865106 Iteration 73 RMS(Cart)= 0.00006798 RMS(Int)= 0.00860586 Iteration 74 RMS(Cart)= 0.00006724 RMS(Int)= 0.00856116 Iteration 75 RMS(Cart)= 0.00006652 RMS(Int)= 0.00851693 Iteration 76 RMS(Cart)= 0.00006581 RMS(Int)= 0.00847318 Iteration 77 RMS(Cart)= 0.00006511 RMS(Int)= 0.00842989 Iteration 78 RMS(Cart)= 0.00006442 RMS(Int)= 0.00838706 Iteration 79 RMS(Cart)= 0.00006375 RMS(Int)= 0.00834468 Iteration 80 RMS(Cart)= 0.00006308 RMS(Int)= 0.00830275 Iteration 81 RMS(Cart)= 0.00006242 RMS(Int)= 0.00826124 Iteration 82 RMS(Cart)= 0.00006178 RMS(Int)= 0.00822017 Iteration 83 RMS(Cart)= 0.00006115 RMS(Int)= 0.00817952 Iteration 84 RMS(Cart)= 0.00006052 RMS(Int)= 0.00813928 Iteration 85 RMS(Cart)= 0.00005991 RMS(Int)= 0.00809945 Iteration 86 RMS(Cart)= 0.00005930 RMS(Int)= 0.00806002 Iteration 87 RMS(Cart)= 0.00005870 RMS(Int)= 0.00802099 Iteration 88 RMS(Cart)= 0.00005812 RMS(Int)= 0.00798235 Iteration 89 RMS(Cart)= 0.00005754 RMS(Int)= 0.00794410 Iteration 90 RMS(Cart)= 0.00005697 RMS(Int)= 0.00790622 Iteration 91 RMS(Cart)= 0.00005641 RMS(Int)= 0.00786871 Iteration 92 RMS(Cart)= 0.00005586 RMS(Int)= 0.00783157 Iteration 93 RMS(Cart)= 0.00005532 RMS(Int)= 0.00779480 Iteration 94 RMS(Cart)= 0.00005478 RMS(Int)= 0.00775837 Iteration 95 RMS(Cart)= 0.00005425 RMS(Int)= 0.00772230 Iteration 96 RMS(Cart)= 0.00005373 RMS(Int)= 0.00768658 Iteration 97 RMS(Cart)= 0.00005322 RMS(Int)= 0.00765119 Iteration 98 RMS(Cart)= 0.00005272 RMS(Int)= 0.00761614 Iteration 99 RMS(Cart)= 0.00005222 RMS(Int)= 0.00758142 Iteration100 RMS(Cart)= 0.00005173 RMS(Int)= 0.00754703 New curvilinear step not converged. ITry= 3 IFail=1 DXMaxC= 4.51D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00204867 RMS(Int)= 0.01223772 Iteration 2 RMS(Cart)= 0.00014744 RMS(Int)= 0.01213975 Iteration 3 RMS(Cart)= 0.00014484 RMS(Int)= 0.01204351 Iteration 4 RMS(Cart)= 0.00014232 RMS(Int)= 0.01194894 Iteration 5 RMS(Cart)= 0.00013987 RMS(Int)= 0.01185600 Iteration 6 RMS(Cart)= 0.00013749 RMS(Int)= 0.01176465 Iteration 7 RMS(Cart)= 0.00013517 RMS(Int)= 0.01167483 Iteration 8 RMS(Cart)= 0.00013291 RMS(Int)= 0.01158651 Iteration 9 RMS(Cart)= 0.00013072 RMS(Int)= 0.01149965 Iteration 10 RMS(Cart)= 0.00012858 RMS(Int)= 0.01141421 Iteration 11 RMS(Cart)= 0.00012650 RMS(Int)= 0.01133015 Iteration 12 RMS(Cart)= 0.00012447 RMS(Int)= 0.01124744 Iteration 13 RMS(Cart)= 0.00012249 RMS(Int)= 0.01116604 Iteration 14 RMS(Cart)= 0.00012057 RMS(Int)= 0.01108592 Iteration 15 RMS(Cart)= 0.00011869 RMS(Int)= 0.01100704 Iteration 16 RMS(Cart)= 0.00011686 RMS(Int)= 0.01092939 Iteration 17 RMS(Cart)= 0.00011507 RMS(Int)= 0.01085291 Iteration 18 RMS(Cart)= 0.00011333 RMS(Int)= 0.01077760 Iteration 19 RMS(Cart)= 0.00011163 RMS(Int)= 0.01070342 Iteration 20 RMS(Cart)= 0.00010997 RMS(Int)= 0.01063034 Iteration 21 RMS(Cart)= 0.00010835 RMS(Int)= 0.01055833 Iteration 22 RMS(Cart)= 0.00010677 RMS(Int)= 0.01048738 Iteration 23 RMS(Cart)= 0.00010522 RMS(Int)= 0.01041745 Iteration 24 RMS(Cart)= 0.00010371 RMS(Int)= 0.01034853 Iteration 25 RMS(Cart)= 0.00010223 RMS(Int)= 0.01028059 Iteration 26 RMS(Cart)= 0.00010079 RMS(Int)= 0.01021360 Iteration 27 RMS(Cart)= 0.00009938 RMS(Int)= 0.01014756 Iteration 28 RMS(Cart)= 0.00009800 RMS(Int)= 0.01008243 Iteration 29 RMS(Cart)= 0.00009665 RMS(Int)= 0.01001820 Iteration 30 RMS(Cart)= 0.00009533 RMS(Int)= 0.00995484 Iteration 31 RMS(Cart)= 0.00009404 RMS(Int)= 0.00989234 Iteration 32 RMS(Cart)= 0.00009278 RMS(Int)= 0.00983068 Iteration 33 RMS(Cart)= 0.00009154 RMS(Int)= 0.00976985 Iteration 34 RMS(Cart)= 0.00009033 RMS(Int)= 0.00970981 Iteration 35 RMS(Cart)= 0.00008914 RMS(Int)= 0.00965057 Iteration 36 RMS(Cart)= 0.00008798 RMS(Int)= 0.00959209 Iteration 37 RMS(Cart)= 0.00008684 RMS(Int)= 0.00953438 Iteration 38 RMS(Cart)= 0.00008573 RMS(Int)= 0.00947740 Iteration 39 RMS(Cart)= 0.00008464 RMS(Int)= 0.00942115 Iteration 40 RMS(Cart)= 0.00008357 RMS(Int)= 0.00936560 Iteration 41 RMS(Cart)= 0.00008252 RMS(Int)= 0.00931076 Iteration 42 RMS(Cart)= 0.00008149 RMS(Int)= 0.00925660 Iteration 43 RMS(Cart)= 0.00008048 RMS(Int)= 0.00920310 Iteration 44 RMS(Cart)= 0.00007949 RMS(Int)= 0.00915027 Iteration 45 RMS(Cart)= 0.00007853 RMS(Int)= 0.00909808 Iteration 46 RMS(Cart)= 0.00007758 RMS(Int)= 0.00904652 Iteration 47 RMS(Cart)= 0.00007664 RMS(Int)= 0.00899558 Iteration 48 RMS(Cart)= 0.00007573 RMS(Int)= 0.00894524 Iteration 49 RMS(Cart)= 0.00007483 RMS(Int)= 0.00889551 Iteration 50 RMS(Cart)= 0.00007395 RMS(Int)= 0.00884635 Iteration 51 RMS(Cart)= 0.00007308 RMS(Int)= 0.00879778 Iteration 52 RMS(Cart)= 0.00007223 RMS(Int)= 0.00874977 Iteration 53 RMS(Cart)= 0.00007140 RMS(Int)= 0.00870231 Iteration 54 RMS(Cart)= 0.00007058 RMS(Int)= 0.00865539 Iteration 55 RMS(Cart)= 0.00006978 RMS(Int)= 0.00860901 Iteration 56 RMS(Cart)= 0.00006899 RMS(Int)= 0.00856316 Iteration 57 RMS(Cart)= 0.00006821 RMS(Int)= 0.00851782 Iteration 58 RMS(Cart)= 0.00006745 RMS(Int)= 0.00847298 Iteration 59 RMS(Cart)= 0.00006670 RMS(Int)= 0.00842865 Iteration 60 RMS(Cart)= 0.00006597 RMS(Int)= 0.00838480 Iteration 61 RMS(Cart)= 0.00006524 RMS(Int)= 0.00834143 Iteration 62 RMS(Cart)= 0.00006453 RMS(Int)= 0.00829854 Iteration 63 RMS(Cart)= 0.00006383 RMS(Int)= 0.00825611 Iteration 64 RMS(Cart)= 0.00006315 RMS(Int)= 0.00821413 Iteration 65 RMS(Cart)= 0.00006247 RMS(Int)= 0.00817261 Iteration 66 RMS(Cart)= 0.00006181 RMS(Int)= 0.00813152 Iteration 67 RMS(Cart)= 0.00006115 RMS(Int)= 0.00809087 Iteration 68 RMS(Cart)= 0.00006051 RMS(Int)= 0.00805065 Iteration 69 RMS(Cart)= 0.00005988 RMS(Int)= 0.00801084 Iteration 70 RMS(Cart)= 0.00005926 RMS(Int)= 0.00797145 Iteration 71 RMS(Cart)= 0.00005865 RMS(Int)= 0.00793247 Iteration 72 RMS(Cart)= 0.00005805 RMS(Int)= 0.00789388 Iteration 73 RMS(Cart)= 0.00005745 RMS(Int)= 0.00785569 Iteration 74 RMS(Cart)= 0.00005687 RMS(Int)= 0.00781789 Iteration 75 RMS(Cart)= 0.00005630 RMS(Int)= 0.00778047 Iteration 76 RMS(Cart)= 0.00005573 RMS(Int)= 0.00774342 Iteration 77 RMS(Cart)= 0.00005518 RMS(Int)= 0.00770674 Iteration 78 RMS(Cart)= 0.00005463 RMS(Int)= 0.00767043 Iteration 79 RMS(Cart)= 0.00005409 RMS(Int)= 0.00763447 Iteration 80 RMS(Cart)= 0.00005356 RMS(Int)= 0.00759887 Iteration 81 RMS(Cart)= 0.00005304 RMS(Int)= 0.00756361 Iteration 82 RMS(Cart)= 0.00005252 RMS(Int)= 0.00752869 Iteration 83 RMS(Cart)= 0.00005202 RMS(Int)= 0.00749411 Iteration 84 RMS(Cart)= 0.00005152 RMS(Int)= 0.00745987 Iteration 85 RMS(Cart)= 0.00005103 RMS(Int)= 0.00742595 Iteration 86 RMS(Cart)= 0.00005054 RMS(Int)= 0.00739235 Iteration 87 RMS(Cart)= 0.00005006 RMS(Int)= 0.00735907 Iteration 88 RMS(Cart)= 0.00004959 RMS(Int)= 0.00732610 Iteration 89 RMS(Cart)= 0.00004913 RMS(Int)= 0.00729344 Iteration 90 RMS(Cart)= 0.00004867 RMS(Int)= 0.00726108 Iteration 91 RMS(Cart)= 0.00004822 RMS(Int)= 0.00722903 Iteration 92 RMS(Cart)= 0.00004778 RMS(Int)= 0.00719726 Iteration 93 RMS(Cart)= 0.00004734 RMS(Int)= 0.00716579 Iteration 94 RMS(Cart)= 0.00004691 RMS(Int)= 0.00713461 Iteration 95 RMS(Cart)= 0.00004649 RMS(Int)= 0.00710370 Iteration 96 RMS(Cart)= 0.00004607 RMS(Int)= 0.00707308 Iteration 97 RMS(Cart)= 0.00004565 RMS(Int)= 0.00704273 Iteration 98 RMS(Cart)= 0.00004525 RMS(Int)= 0.00701265 Iteration 99 RMS(Cart)= 0.00004484 RMS(Int)= 0.00698284 Iteration100 RMS(Cart)= 0.00004445 RMS(Int)= 0.00695329 New curvilinear step not converged. ITry= 4 IFail=1 DXMaxC= 3.75D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00175600 RMS(Int)= 0.01049150 Iteration 2 RMS(Cart)= 0.00173885 RMS(Int)= 0.00932523 Iteration 3 RMS(Cart)= 0.00178492 RMS(Int)= 0.00812763 Iteration 4 RMS(Cart)= 0.00185355 RMS(Int)= 0.00688345 Iteration 5 RMS(Cart)= 0.00195424 RMS(Int)= 0.00557102 Iteration 6 RMS(Cart)= 0.00210583 RMS(Int)= 0.00415619 Iteration 7 RMS(Cart)= 0.00234602 RMS(Int)= 0.00258212 Iteration 8 RMS(Cart)= 0.00268056 RMS(Int)= 0.00085427 Iteration 9 RMS(Cart)= 0.00117143 RMS(Int)= 0.00017391 Iteration 10 RMS(Cart)= 0.00013270 RMS(Int)= 0.00003623 Iteration 11 RMS(Cart)= 0.00001296 RMS(Int)= 0.00003517 Iteration 12 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003517 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000008 ITry= 5 IFail=0 DXMaxC= 6.56D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75980 0.00094 0.00000 0.00016 0.00010 2.75990 R2 2.72550 0.00016 0.00000 0.00019 0.00011 2.72561 R3 4.53534 0.03286 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01344 0.00000 0.00000 0.00000 4.63088 R5 2.05596 0.00000 0.00000 0.00000 0.00000 2.05596 R6 2.74466 0.00024 0.00000 0.00061 0.00038 2.74504 R7 2.56392 -0.00022 0.00000 -0.00017 -0.00010 2.56382 R8 2.05356 -0.00002 0.00000 -0.00006 -0.00004 2.05352 R9 2.55299 0.00049 0.00000 0.00060 0.00037 2.55336 R10 2.53747 -0.00032 0.00000 -0.00025 -0.00015 2.53732 R11 2.81054 0.00025 0.00000 -0.00004 -0.00004 2.81050 R12 2.78803 0.00007 0.00000 0.00001 0.00000 2.78803 R13 2.04022 -0.00003 0.00000 0.00012 0.00007 2.04029 R14 2.04093 -0.00002 0.00000 -0.00015 -0.00009 2.04084 R15 2.53657 -0.00033 0.00000 -0.00020 -0.00012 2.53645 R16 2.79607 0.00020 0.00000 0.00032 0.00018 2.79626 R17 2.03675 0.00001 0.00000 -0.00024 -0.00014 2.03660 R18 2.04069 -0.00002 0.00000 0.00004 0.00002 2.04072 R19 2.07022 -0.00006 0.00000 0.00004 0.00003 2.07025 R20 2.06360 0.00002 0.00000 -0.00002 -0.00001 2.06359 A1 1.88574 0.00361 0.00000 0.00173 0.00114 1.88689 A2 1.25587 -0.00361 0.00000 -0.00173 -0.00116 1.25471 A3 3.13681 0.00027 0.00000 0.00752 0.00451 3.14132 A4 2.49250 0.00229 0.00000 0.00120 0.00048 2.49298 A5 2.05858 0.00008 0.00000 0.00020 0.00014 2.05872 A6 2.13347 0.00018 0.00000 0.00027 0.00018 2.13364 A7 2.08690 -0.00025 0.00000 -0.00058 -0.00038 2.08652 A8 2.06158 -0.00002 0.00000 -0.00037 -0.00022 2.06137 A9 2.08544 0.00020 0.00000 0.00032 0.00018 2.08562 A10 2.13222 -0.00014 0.00000 0.00018 0.00012 2.13233 A11 2.14760 0.00001 0.00000 0.00015 0.00011 2.14771 A12 2.10711 0.00011 0.00000 -0.00095 -0.00055 2.10656 A13 2.02835 -0.00012 0.00000 0.00094 0.00051 2.02886 A14 2.15983 -0.00006 0.00000 -0.00064 -0.00039 2.15944 A15 2.15182 0.00002 0.00000 0.00046 0.00027 2.15209 A16 1.97150 0.00004 0.00000 0.00019 0.00011 1.97161 A17 2.15669 -0.00032 0.00000 -0.00085 -0.00048 2.15621 A18 2.02009 0.00011 0.00000 0.00148 0.00082 2.02092 A19 2.10614 0.00021 0.00000 -0.00059 -0.00032 2.10582 A20 2.16190 0.00005 0.00000 0.00046 0.00027 2.16218 A21 2.15394 -0.00008 0.00000 -0.00048 -0.00029 2.15365 A22 1.96719 0.00003 0.00000 0.00006 0.00004 1.96722 A23 1.78204 -0.00106 0.00000 -0.01136 -0.00685 1.77520 A24 1.63452 -0.00071 0.00000 0.00803 0.00480 1.63932 A25 1.56164 0.00125 0.00000 0.00353 0.00217 1.56380 A26 2.12926 0.00028 0.00000 0.00182 0.00108 2.13035 A27 2.09443 -0.00005 0.00000 0.00045 0.00028 2.09471 A28 2.01626 -0.00005 0.00000 -0.00221 -0.00133 2.01494 A29 1.43713 0.00124 0.00000 0.00052 0.00028 1.43741 A30 1.29103 0.00139 0.00000 0.00453 0.00269 1.29372 A31 2.05667 -0.00212 0.00000 -0.00149 -0.00084 2.05583 A32 2.15163 -0.00011 0.00000 -0.00117 -0.00073 2.15090 A33 2.10837 0.00005 0.00000 0.00135 0.00082 2.10919 A34 2.02209 0.00001 0.00000 -0.00042 -0.00024 2.02186 D1 3.11792 -0.00024 0.00000 -0.06569 -0.03942 3.07851 D2 -0.02870 0.00003 0.00000 -0.05779 -0.03468 -0.06338 D3 1.06095 -0.00003 0.00000 0.03223 0.01932 1.08027 D4 -1.10028 0.00012 0.00000 0.03042 0.01827 -1.08201 D5 -3.11689 0.00010 0.00000 0.03224 0.01934 -3.09755 D6 2.63595 0.00001 0.00000 0.03610 0.02165 2.65759 D7 0.47472 0.00016 0.00000 0.03429 0.02059 0.49531 D8 -1.54189 0.00014 0.00000 0.03611 0.02166 -1.52023 D9 -1.00035 0.00046 0.00000 0.05974 0.03584 -0.96451 D10 1.23244 -0.00079 0.00000 0.05641 0.03385 1.26628 D11 -3.11013 0.00007 0.00000 0.05816 0.03489 -3.07525 D12 -0.02921 0.00075 0.00000 -0.00943 -0.00566 -0.03487 D13 -3.07752 0.00026 0.00000 -0.01095 -0.00655 -3.08407 D14 3.01577 0.00079 0.00000 -0.01055 -0.00635 3.00942 D15 -0.03253 0.00030 0.00000 -0.01207 -0.00724 -0.03977 D16 1.58056 0.00111 0.00000 -0.00250 -0.00146 1.57910 D17 -2.91945 -0.00039 0.00000 0.00025 0.00013 -2.91932 D18 -0.10348 0.00028 0.00000 0.00006 0.00003 -0.10345 D19 -1.46013 0.00108 0.00000 -0.00132 -0.00074 -1.46086 D20 0.32305 -0.00042 0.00000 0.00142 0.00086 0.32391 D21 3.13902 0.00025 0.00000 0.00123 0.00076 3.13977 D22 0.93437 0.00252 0.00000 0.00415 0.00243 0.93680 D23 -0.20130 -0.00028 0.00000 -0.00258 -0.00155 -0.20285 D24 2.99264 0.00078 0.00000 0.00294 0.00174 2.99438 D25 -2.11002 0.00201 0.00000 0.00260 0.00152 -2.10850 D26 3.03750 -0.00079 0.00000 -0.00414 -0.00246 3.03504 D27 -0.05175 0.00027 0.00000 0.00138 0.00083 -0.05091 D28 -0.00918 0.00023 0.00000 0.00303 0.00181 -0.00737 D29 3.12191 0.00024 0.00000 0.00322 0.00192 3.12383 D30 -3.13291 -0.00024 0.00000 -0.00637 -0.00381 -3.13673 D31 -0.00182 -0.00023 0.00000 -0.00619 -0.00370 -0.00552 D32 0.17383 -0.00086 0.00000 -0.04602 -0.02761 0.14622 D33 -2.99224 -0.00096 0.00000 -0.04405 -0.02642 -3.01866 D34 -2.98487 -0.00041 0.00000 -0.03702 -0.02223 -3.00711 D35 0.13224 -0.00051 0.00000 -0.03506 -0.02104 0.11120 D36 2.05679 -0.00202 0.00000 0.03049 0.01834 2.07513 D37 -3.01791 0.00080 0.00000 0.03550 0.02129 -2.99662 D38 0.07372 -0.00021 0.00000 0.03028 0.01817 0.09189 D39 -1.06812 -0.00245 0.00000 0.02172 0.01309 -1.05503 D40 0.14037 0.00037 0.00000 0.02672 0.01604 0.15641 D41 -3.05118 -0.00064 0.00000 0.02150 0.01292 -3.03826 D42 3.13641 -0.00009 0.00000 -0.00129 -0.00077 3.13564 D43 0.01524 -0.00011 0.00000 -0.00347 -0.00208 0.01317 D44 0.02045 0.00001 0.00000 -0.00338 -0.00203 0.01842 D45 -3.10071 -0.00001 0.00000 -0.00556 -0.00334 -3.10405 D46 1.49571 -0.00121 0.00000 0.01488 0.00887 1.50458 D47 -0.36682 0.00047 0.00000 0.02273 0.01363 -0.35319 D48 3.08680 -0.00016 0.00000 0.02249 0.01347 3.10028 D49 -1.66960 -0.00131 0.00000 0.01678 0.01003 -1.65957 D50 2.75105 0.00037 0.00000 0.02463 0.01479 2.76584 D51 -0.07850 -0.00027 0.00000 0.02439 0.01463 -0.06388 Item Value Threshold Converged? Maximum Force 0.000332 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.065613 0.001800 NO RMS Displacement 0.017537 0.001200 NO Predicted change in Energy=-2.004568D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.939252 0.126231 -0.221731 2 8 0 0.754321 -0.427426 -0.871646 3 8 0 2.985259 0.229660 -1.209402 4 6 0 -0.027757 -1.382771 1.444496 5 1 0 0.503185 -2.049886 2.120316 6 6 0 -0.913675 -1.976453 0.458206 7 1 0 -0.981372 -3.060250 0.417368 8 6 0 -1.569638 0.288813 -0.332967 9 6 0 -2.338787 1.018954 -1.156449 10 1 0 -2.396769 2.096592 -1.124247 11 1 0 -2.958284 0.586517 -1.928167 12 6 0 -0.701794 0.891648 0.713627 13 6 0 -0.727954 2.193490 1.039364 14 1 0 -0.105471 2.635086 1.800282 15 1 0 -1.390664 2.909022 0.575667 16 6 0 0.198525 -0.045255 1.421577 17 1 0 0.863919 0.410806 2.162819 18 6 0 -1.536765 -1.182292 -0.439991 19 1 0 -2.096895 -1.611587 -1.273318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.460475 0.000000 3 O 1.442331 2.350090 0.000000 4 C 2.987060 2.624661 4.326820 0.000000 5 H 3.504706 3.412812 4.737514 1.087968 0.000000 6 C 3.608710 2.636324 4.780119 1.452610 2.185290 7 H 4.369458 3.406751 5.404077 2.185935 2.474829 8 C 3.514416 2.490775 4.638828 2.886342 3.972997 9 C 4.469035 3.426433 5.382495 4.227773 5.313358 10 H 4.847467 4.045224 5.697272 4.931189 6.010841 11 H 5.206693 3.990959 5.997472 4.882719 5.943283 12 C 2.904459 2.524543 4.210775 2.482233 3.476115 13 C 3.602487 3.566272 4.764612 3.666613 4.548670 14 H 3.816252 4.154205 4.939320 4.034327 4.735171 15 H 4.412268 4.222270 5.432693 4.586052 5.528415 16 C 2.400000 2.390363 3.842331 1.356716 2.144668 17 H 2.631237 3.150020 3.988079 2.127908 2.487356 18 C 3.720560 2.450556 4.799406 2.422517 3.386633 19 H 4.518443 3.113360 5.405789 3.423478 4.297589 6 7 8 9 10 6 C 0.000000 7 H 1.086677 0.000000 8 C 2.487504 3.482138 0.000000 9 C 3.689244 4.578142 1.342691 0.000000 10 H 4.614480 5.565334 2.139704 1.079677 0.000000 11 H 4.055123 4.765357 2.135797 1.079967 1.800532 12 C 2.887237 3.972837 1.487253 2.488601 2.775357 13 C 4.214340 5.296497 2.493896 2.965790 2.734144 14 H 4.870385 5.925918 3.492783 4.042504 3.754049 15 H 4.910110 5.985381 2.779054 2.733408 2.135883 16 C 2.427879 3.389806 2.513250 3.770505 4.219512 17 H 3.429949 4.301154 3.487984 4.652388 4.927349 18 C 1.351181 2.137814 1.475360 2.449906 3.458164 19 H 2.128688 2.490267 2.184898 2.644224 3.723270 11 12 13 14 15 11 H 0.000000 12 C 3.487682 0.000000 13 C 4.045117 1.342230 0.000000 14 H 5.122159 2.139158 1.077724 0.000000 15 H 3.757745 2.136205 1.079901 1.796230 0.000000 16 C 4.646005 1.479715 2.452841 2.723978 3.459601 17 H 5.601454 2.186967 2.640867 2.453278 3.720656 18 C 2.713682 2.515797 3.773403 4.651859 4.218028 19 H 2.449996 3.487182 4.658444 5.607764 4.934918 16 17 18 19 16 C 0.000000 17 H 1.095528 0.000000 18 C 2.787385 3.882765 0.000000 19 H 3.871021 4.966239 1.092004 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 1.867060 0.232189 -0.042699 2 8 0 0.780320 -0.292224 -0.865484 3 8 0 2.988965 0.509773 -0.905599 4 6 0 -0.146611 -1.568260 1.232463 5 1 0 0.360994 -2.288505 1.870629 6 6 0 -0.903634 -2.075479 0.101215 7 1 0 -0.902156 -3.147524 -0.076501 8 6 0 -1.621284 0.236753 -0.469959 9 6 0 -2.356315 1.026451 -1.269286 10 1 0 -2.481602 2.087372 -1.112916 11 1 0 -2.877316 0.664953 -2.143475 12 6 0 -0.888165 0.744575 0.720240 13 6 0 -1.021500 1.992267 1.196758 14 1 0 -0.497117 2.364343 2.061669 15 1 0 -1.681959 2.727395 0.761367 16 6 0 0.000017 -0.229085 1.393051 17 1 0 0.567949 0.161885 2.244389 18 6 0 -1.490632 -1.205847 -0.750176 19 1 0 -1.947297 -1.553594 -1.679155 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4430380 0.8645944 0.7733310 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8871999054 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.006139 -0.002361 -0.003735 Ang= 0.87 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) = 0.334926681772E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-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 0.000948243 -0.012414109 -0.053251061 2 8 0.010177764 0.003200511 -0.001822593 3 8 0.015770487 0.009268414 0.017713091 4 6 -0.000009525 -0.000022315 0.000026523 5 1 -0.000039065 0.000011405 0.000011311 6 6 0.000037094 -0.000029468 -0.000074030 7 1 0.000022828 0.000023375 -0.000006789 8 6 0.000157293 0.000297298 -0.000424556 9 6 -0.000136138 -0.000085423 0.000253010 10 1 0.000009748 -0.000019052 0.000021599 11 1 0.000005511 -0.000001584 0.000010636 12 6 -0.000137814 0.000155204 0.000299857 13 6 -0.000094087 -0.000094380 -0.000097837 14 1 -0.000022911 0.000014311 0.000044382 15 1 0.000018277 -0.000016211 -0.000039971 16 6 -0.016578871 0.003104611 0.035453238 17 1 -0.000042055 -0.000005356 0.000003806 18 6 -0.010114322 -0.003420226 0.001908151 19 1 0.000027546 0.000032995 -0.000028766 ------------------------------------------------------------------- Cartesian Forces: Max 0.053251061 RMS 0.009747547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032824984 RMS 0.003567317 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 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 --- -0.03708 0.00077 0.00171 0.01149 0.01182 Eigenvalues --- 0.01720 0.01866 0.01954 0.02081 0.02151 Eigenvalues --- 0.02463 0.02776 0.03974 0.04462 0.04556 Eigenvalues --- 0.05433 0.06329 0.07402 0.08031 0.08563 Eigenvalues --- 0.08612 0.09955 0.10396 0.10701 0.10807 Eigenvalues --- 0.10910 0.11171 0.12980 0.15193 0.16083 Eigenvalues --- 0.17770 0.26044 0.26217 0.26846 0.26891 Eigenvalues --- 0.26955 0.27734 0.27938 0.28035 0.35156 Eigenvalues --- 0.36490 0.38595 0.40789 0.46447 0.52935 Eigenvalues --- 0.60457 0.66142 0.75388 0.767511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D7 D8 A3 1 0.48479 0.43135 0.42626 0.41433 -0.40934 D11 D9 A4 A1 A2 1 -0.08637 -0.08004 0.06951 0.06588 -0.06312 RFO step: Lambda0=5.803317564D-07 Lambda=-1.68571661D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00174850 RMS(Int)= 0.00940346 Iteration 2 RMS(Cart)= 0.00002977 RMS(Int)= 0.00938563 Iteration 3 RMS(Cart)= 0.00002965 RMS(Int)= 0.00936787 Iteration 4 RMS(Cart)= 0.00002953 RMS(Int)= 0.00935018 Iteration 5 RMS(Cart)= 0.00002941 RMS(Int)= 0.00933256 Iteration 6 RMS(Cart)= 0.00002929 RMS(Int)= 0.00931501 New curvilinear step failed, DQL= 5.44D+00 SP=-8.29D-02. ITry= 1 IFail=1 DXMaxC= 7.27D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00157352 RMS(Int)= 0.00849921 Iteration 2 RMS(Cart)= 0.00007057 RMS(Int)= 0.00845664 Iteration 3 RMS(Cart)= 0.00006983 RMS(Int)= 0.00841450 Iteration 4 RMS(Cart)= 0.00006910 RMS(Int)= 0.00837279 Iteration 5 RMS(Cart)= 0.00006838 RMS(Int)= 0.00833150 Iteration 6 RMS(Cart)= 0.00002380 RMS(Int)= 0.00831719 Iteration 7 RMS(Cart)= 0.00002371 RMS(Int)= 0.00830293 Iteration 8 RMS(Cart)= 0.00002362 RMS(Int)= 0.00828872 Iteration 9 RMS(Cart)= 0.00002354 RMS(Int)= 0.00827456 Iteration 10 RMS(Cart)= 0.00002345 RMS(Int)= 0.00826045 Iteration 11 RMS(Cart)= 0.00002337 RMS(Int)= 0.00824640 Iteration 12 RMS(Cart)= 0.00002328 RMS(Int)= 0.00823239 New curvilinear step failed, DQL= 5.44D+00 SP=-8.93D-02. ITry= 2 IFail=1 DXMaxC= 7.72D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00139875 RMS(Int)= 0.00758125 Iteration 2 RMS(Cart)= 0.00005755 RMS(Int)= 0.00754646 Iteration 3 RMS(Cart)= 0.00005700 RMS(Int)= 0.00751199 Iteration 4 RMS(Cart)= 0.00005646 RMS(Int)= 0.00747784 Iteration 5 RMS(Cart)= 0.00005593 RMS(Int)= 0.00744401 Iteration 6 RMS(Cart)= 0.00005540 RMS(Int)= 0.00741050 Iteration 7 RMS(Cart)= 0.00005488 RMS(Int)= 0.00737729 Iteration 8 RMS(Cart)= 0.00005437 RMS(Int)= 0.00734438 Iteration 9 RMS(Cart)= 0.00005387 RMS(Int)= 0.00731177 Iteration 10 RMS(Cart)= 0.00005337 RMS(Int)= 0.00727946 Iteration 11 RMS(Cart)= 0.00005288 RMS(Int)= 0.00724743 Iteration 12 RMS(Cart)= 0.00005239 RMS(Int)= 0.00721569 Iteration 13 RMS(Cart)= 0.00001802 RMS(Int)= 0.00720481 Iteration 14 RMS(Cart)= 0.00001796 RMS(Int)= 0.00719397 Iteration 15 RMS(Cart)= 0.00001790 RMS(Int)= 0.00718317 Iteration 16 RMS(Cart)= 0.00001785 RMS(Int)= 0.00717240 Iteration 17 RMS(Cart)= 0.00001779 RMS(Int)= 0.00716166 Iteration 18 RMS(Cart)= 0.00001773 RMS(Int)= 0.00715095 Iteration 19 RMS(Cart)= 0.00001768 RMS(Int)= 0.00714028 Iteration 20 RMS(Cart)= 0.00001762 RMS(Int)= 0.00712964 Iteration 21 RMS(Cart)= 0.00001757 RMS(Int)= 0.00711904 New curvilinear step failed, DQL= 5.44D+00 SP=-9.46D-02. ITry= 3 IFail=1 DXMaxC= 8.29D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00122417 RMS(Int)= 0.00664943 Iteration 2 RMS(Cart)= 0.00004491 RMS(Int)= 0.00662224 Iteration 3 RMS(Cart)= 0.00004453 RMS(Int)= 0.00659529 Iteration 4 RMS(Cart)= 0.00004416 RMS(Int)= 0.00656855 Iteration 5 RMS(Cart)= 0.00004379 RMS(Int)= 0.00654204 Iteration 6 RMS(Cart)= 0.00004343 RMS(Int)= 0.00651575 Iteration 7 RMS(Cart)= 0.00004307 RMS(Int)= 0.00648967 Iteration 8 RMS(Cart)= 0.00004271 RMS(Int)= 0.00646380 Iteration 9 RMS(Cart)= 0.00004236 RMS(Int)= 0.00643815 Iteration 10 RMS(Cart)= 0.00004201 RMS(Int)= 0.00641270 Iteration 11 RMS(Cart)= 0.00004167 RMS(Int)= 0.00638746 Iteration 12 RMS(Cart)= 0.00004133 RMS(Int)= 0.00636242 Iteration 13 RMS(Cart)= 0.00004100 RMS(Int)= 0.00633758 Iteration 14 RMS(Cart)= 0.00004067 RMS(Int)= 0.00631294 Iteration 15 RMS(Cart)= 0.00004034 RMS(Int)= 0.00628849 Iteration 16 RMS(Cart)= 0.00004002 RMS(Int)= 0.00626423 Iteration 17 RMS(Cart)= 0.00003970 RMS(Int)= 0.00624017 Iteration 18 RMS(Cart)= 0.00003938 RMS(Int)= 0.00621629 Iteration 19 RMS(Cart)= 0.00003907 RMS(Int)= 0.00619260 Iteration 20 RMS(Cart)= 0.00003876 RMS(Int)= 0.00616909 Iteration 21 RMS(Cart)= 0.00003846 RMS(Int)= 0.00614575 Iteration 22 RMS(Cart)= 0.00003816 RMS(Int)= 0.00612260 Iteration 23 RMS(Cart)= 0.00003786 RMS(Int)= 0.00609962 Iteration 24 RMS(Cart)= 0.00001288 RMS(Int)= 0.00609183 Iteration 25 RMS(Cart)= 0.00001285 RMS(Int)= 0.00608406 Iteration 26 RMS(Cart)= 0.00001281 RMS(Int)= 0.00607632 Iteration 27 RMS(Cart)= 0.00001278 RMS(Int)= 0.00606859 Iteration 28 RMS(Cart)= 0.00001274 RMS(Int)= 0.00606088 Iteration 29 RMS(Cart)= 0.00001271 RMS(Int)= 0.00605319 Iteration 30 RMS(Cart)= 0.00001268 RMS(Int)= 0.00604552 Iteration 31 RMS(Cart)= 0.00001264 RMS(Int)= 0.00603788 Iteration 32 RMS(Cart)= 0.00001261 RMS(Int)= 0.00603025 New curvilinear step failed, DQL= 5.44D+00 SP=-9.87D-02. ITry= 4 IFail=1 DXMaxC= 8.60D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00104909 RMS(Int)= 0.00571191 Iteration 2 RMS(Cart)= 0.00003353 RMS(Int)= 0.00569159 Iteration 3 RMS(Cart)= 0.00003329 RMS(Int)= 0.00567141 Iteration 4 RMS(Cart)= 0.00003305 RMS(Int)= 0.00565138 Iteration 5 RMS(Cart)= 0.00003281 RMS(Int)= 0.00563149 Iteration 6 RMS(Cart)= 0.00003257 RMS(Int)= 0.00561175 Iteration 7 RMS(Cart)= 0.00003233 RMS(Int)= 0.00559215 Iteration 8 RMS(Cart)= 0.00003210 RMS(Int)= 0.00557268 Iteration 9 RMS(Cart)= 0.00003187 RMS(Int)= 0.00555336 Iteration 10 RMS(Cart)= 0.00003165 RMS(Int)= 0.00553417 Iteration 11 RMS(Cart)= 0.00003142 RMS(Int)= 0.00551512 Iteration 12 RMS(Cart)= 0.00003120 RMS(Int)= 0.00549620 Iteration 13 RMS(Cart)= 0.00003098 RMS(Int)= 0.00547741 Iteration 14 RMS(Cart)= 0.00003077 RMS(Int)= 0.00545875 Iteration 15 RMS(Cart)= 0.00003055 RMS(Int)= 0.00544022 Iteration 16 RMS(Cart)= 0.00003034 RMS(Int)= 0.00542183 Iteration 17 RMS(Cart)= 0.00003013 RMS(Int)= 0.00540355 Iteration 18 RMS(Cart)= 0.00002992 RMS(Int)= 0.00538541 Iteration 19 RMS(Cart)= 0.00002972 RMS(Int)= 0.00536738 Iteration 20 RMS(Cart)= 0.00002951 RMS(Int)= 0.00534948 Iteration 21 RMS(Cart)= 0.00002931 RMS(Int)= 0.00533170 Iteration 22 RMS(Cart)= 0.00002911 RMS(Int)= 0.00531404 Iteration 23 RMS(Cart)= 0.00002891 RMS(Int)= 0.00529650 Iteration 24 RMS(Cart)= 0.00002872 RMS(Int)= 0.00527908 Iteration 25 RMS(Cart)= 0.00002853 RMS(Int)= 0.00526178 Iteration 26 RMS(Cart)= 0.00002833 RMS(Int)= 0.00524459 Iteration 27 RMS(Cart)= 0.00002814 RMS(Int)= 0.00522751 Iteration 28 RMS(Cart)= 0.00002796 RMS(Int)= 0.00521055 Iteration 29 RMS(Cart)= 0.00002777 RMS(Int)= 0.00519369 Iteration 30 RMS(Cart)= 0.00002759 RMS(Int)= 0.00517695 Iteration 31 RMS(Cart)= 0.00002740 RMS(Int)= 0.00516032 Iteration 32 RMS(Cart)= 0.00002722 RMS(Int)= 0.00514380 Iteration 33 RMS(Cart)= 0.00002704 RMS(Int)= 0.00512738 Iteration 34 RMS(Cart)= 0.00002687 RMS(Int)= 0.00511107 Iteration 35 RMS(Cart)= 0.00002669 RMS(Int)= 0.00509486 Iteration 36 RMS(Cart)= 0.00002652 RMS(Int)= 0.00507876 Iteration 37 RMS(Cart)= 0.00002635 RMS(Int)= 0.00506276 Iteration 38 RMS(Cart)= 0.00002617 RMS(Int)= 0.00504687 Iteration 39 RMS(Cart)= 0.00002601 RMS(Int)= 0.00503107 Iteration 40 RMS(Cart)= 0.00002584 RMS(Int)= 0.00501537 Iteration 41 RMS(Cart)= 0.00002567 RMS(Int)= 0.00499977 Iteration 42 RMS(Cart)= 0.00002551 RMS(Int)= 0.00498427 Iteration 43 RMS(Cart)= 0.00000859 RMS(Int)= 0.00497907 Iteration 44 RMS(Cart)= 0.00000857 RMS(Int)= 0.00497387 Iteration 45 RMS(Cart)= 0.00000855 RMS(Int)= 0.00496869 Iteration 46 RMS(Cart)= 0.00000853 RMS(Int)= 0.00496352 Iteration 47 RMS(Cart)= 0.00000851 RMS(Int)= 0.00495836 Iteration 48 RMS(Cart)= 0.00000850 RMS(Int)= 0.00495322 Iteration 49 RMS(Cart)= 0.00000848 RMS(Int)= 0.00494808 Iteration 50 RMS(Cart)= 0.00000846 RMS(Int)= 0.00494295 Iteration 51 RMS(Cart)= 0.00000844 RMS(Int)= 0.00493784 Iteration 52 RMS(Cart)= 0.00000842 RMS(Int)= 0.00493273 Iteration 53 RMS(Cart)= 0.00000841 RMS(Int)= 0.00492764 Iteration 54 RMS(Cart)= 0.00000839 RMS(Int)= 0.00492256 Iteration 55 RMS(Cart)= 0.00000837 RMS(Int)= 0.00491749 New curvilinear step failed, DQL= 5.44D+00 SP=-1.03D-01. ITry= 5 IFail=1 DXMaxC= 9.03D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00087425 RMS(Int)= 0.00476861 Iteration 2 RMS(Cart)= 0.00002358 RMS(Int)= 0.00475431 Iteration 3 RMS(Cart)= 0.00002343 RMS(Int)= 0.00474009 Iteration 4 RMS(Cart)= 0.00002329 RMS(Int)= 0.00472595 Iteration 5 RMS(Cart)= 0.00002315 RMS(Int)= 0.00471191 Iteration 6 RMS(Cart)= 0.00002301 RMS(Int)= 0.00469794 Iteration 7 RMS(Cart)= 0.00002287 RMS(Int)= 0.00468406 Iteration 8 RMS(Cart)= 0.00002273 RMS(Int)= 0.00467027 Iteration 9 RMS(Cart)= 0.00002259 RMS(Int)= 0.00465656 Iteration 10 RMS(Cart)= 0.00002246 RMS(Int)= 0.00464292 Iteration 11 RMS(Cart)= 0.00002233 RMS(Int)= 0.00462937 Iteration 12 RMS(Cart)= 0.00002219 RMS(Int)= 0.00461590 Iteration 13 RMS(Cart)= 0.00002206 RMS(Int)= 0.00460251 Iteration 14 RMS(Cart)= 0.00002193 RMS(Int)= 0.00458920 Iteration 15 RMS(Cart)= 0.00002180 RMS(Int)= 0.00457597 Iteration 16 RMS(Cart)= 0.00002167 RMS(Int)= 0.00456281 Iteration 17 RMS(Cart)= 0.00002155 RMS(Int)= 0.00454974 Iteration 18 RMS(Cart)= 0.00002142 RMS(Int)= 0.00453673 Iteration 19 RMS(Cart)= 0.00002130 RMS(Int)= 0.00452381 Iteration 20 RMS(Cart)= 0.00002117 RMS(Int)= 0.00451096 Iteration 21 RMS(Cart)= 0.00002105 RMS(Int)= 0.00449818 Iteration 22 RMS(Cart)= 0.00002093 RMS(Int)= 0.00448547 Iteration 23 RMS(Cart)= 0.00002081 RMS(Int)= 0.00447284 Iteration 24 RMS(Cart)= 0.00002069 RMS(Int)= 0.00446028 Iteration 25 RMS(Cart)= 0.00002057 RMS(Int)= 0.00444779 Iteration 26 RMS(Cart)= 0.00002046 RMS(Int)= 0.00443538 Iteration 27 RMS(Cart)= 0.00002034 RMS(Int)= 0.00442303 Iteration 28 RMS(Cart)= 0.00002022 RMS(Int)= 0.00441075 Iteration 29 RMS(Cart)= 0.00002011 RMS(Int)= 0.00439855 Iteration 30 RMS(Cart)= 0.00002000 RMS(Int)= 0.00438641 Iteration 31 RMS(Cart)= 0.00001988 RMS(Int)= 0.00437434 Iteration 32 RMS(Cart)= 0.00001977 RMS(Int)= 0.00436233 Iteration 33 RMS(Cart)= 0.00001966 RMS(Int)= 0.00435040 Iteration 34 RMS(Cart)= 0.00001955 RMS(Int)= 0.00433853 Iteration 35 RMS(Cart)= 0.00001944 RMS(Int)= 0.00432672 Iteration 36 RMS(Cart)= 0.00001934 RMS(Int)= 0.00431498 Iteration 37 RMS(Cart)= 0.00001923 RMS(Int)= 0.00430331 Iteration 38 RMS(Cart)= 0.00001912 RMS(Int)= 0.00429170 Iteration 39 RMS(Cart)= 0.00001902 RMS(Int)= 0.00428015 Iteration 40 RMS(Cart)= 0.00001892 RMS(Int)= 0.00426867 Iteration 41 RMS(Cart)= 0.00001881 RMS(Int)= 0.00425725 Iteration 42 RMS(Cart)= 0.00001871 RMS(Int)= 0.00424589 Iteration 43 RMS(Cart)= 0.00001861 RMS(Int)= 0.00423459 Iteration 44 RMS(Cart)= 0.00001851 RMS(Int)= 0.00422335 Iteration 45 RMS(Cart)= 0.00001841 RMS(Int)= 0.00421217 Iteration 46 RMS(Cart)= 0.00001831 RMS(Int)= 0.00420106 Iteration 47 RMS(Cart)= 0.00001821 RMS(Int)= 0.00419000 Iteration 48 RMS(Cart)= 0.00001811 RMS(Int)= 0.00417900 Iteration 49 RMS(Cart)= 0.00001801 RMS(Int)= 0.00416806 Iteration 50 RMS(Cart)= 0.00001792 RMS(Int)= 0.00415718 Iteration 51 RMS(Cart)= 0.00001782 RMS(Int)= 0.00414636 Iteration 52 RMS(Cart)= 0.00001773 RMS(Int)= 0.00413559 Iteration 53 RMS(Cart)= 0.00001764 RMS(Int)= 0.00412488 Iteration 54 RMS(Cart)= 0.00001754 RMS(Int)= 0.00411423 Iteration 55 RMS(Cart)= 0.00001745 RMS(Int)= 0.00410363 Iteration 56 RMS(Cart)= 0.00001736 RMS(Int)= 0.00409309 Iteration 57 RMS(Cart)= 0.00001727 RMS(Int)= 0.00408260 Iteration 58 RMS(Cart)= 0.00001718 RMS(Int)= 0.00407216 Iteration 59 RMS(Cart)= 0.00001709 RMS(Int)= 0.00406178 Iteration 60 RMS(Cart)= 0.00001700 RMS(Int)= 0.00405146 Iteration 61 RMS(Cart)= 0.00001691 RMS(Int)= 0.00404118 Iteration 62 RMS(Cart)= 0.00001682 RMS(Int)= 0.00403096 Iteration 63 RMS(Cart)= 0.00001674 RMS(Int)= 0.00402080 Iteration 64 RMS(Cart)= 0.00001665 RMS(Int)= 0.00401068 Iteration 65 RMS(Cart)= 0.00001657 RMS(Int)= 0.00400061 Iteration 66 RMS(Cart)= 0.00001648 RMS(Int)= 0.00399060 Iteration 67 RMS(Cart)= 0.00001640 RMS(Int)= 0.00398064 Iteration 68 RMS(Cart)= 0.00001631 RMS(Int)= 0.00397072 Iteration 69 RMS(Cart)= 0.00001623 RMS(Int)= 0.00396086 Iteration 70 RMS(Cart)= 0.00001615 RMS(Int)= 0.00395105 Iteration 71 RMS(Cart)= 0.00001607 RMS(Int)= 0.00394128 Iteration 72 RMS(Cart)= 0.00001598 RMS(Int)= 0.00393157 Iteration 73 RMS(Cart)= 0.00001590 RMS(Int)= 0.00392190 Iteration 74 RMS(Cart)= 0.00001582 RMS(Int)= 0.00391228 Iteration 75 RMS(Cart)= 0.00001575 RMS(Int)= 0.00390270 Iteration 76 RMS(Cart)= 0.00001567 RMS(Int)= 0.00389318 Iteration 77 RMS(Cart)= 0.00001559 RMS(Int)= 0.00388370 Iteration 78 RMS(Cart)= 0.00001551 RMS(Int)= 0.00387427 Iteration 79 RMS(Cart)= 0.00001543 RMS(Int)= 0.00386488 Iteration 80 RMS(Cart)= 0.00001536 RMS(Int)= 0.00385554 Iteration 81 RMS(Cart)= 0.00001528 RMS(Int)= 0.00384624 Iteration 82 RMS(Cart)= 0.00000509 RMS(Int)= 0.00384315 Iteration 83 RMS(Cart)= 0.00000508 RMS(Int)= 0.00384007 Iteration 84 RMS(Cart)= 0.00000508 RMS(Int)= 0.00383699 Iteration 85 RMS(Cart)= 0.00000507 RMS(Int)= 0.00383391 Iteration 86 RMS(Cart)= 0.00000506 RMS(Int)= 0.00383084 Iteration 87 RMS(Cart)= 0.00000505 RMS(Int)= 0.00382778 Iteration 88 RMS(Cart)= 0.00000504 RMS(Int)= 0.00382472 Iteration 89 RMS(Cart)= 0.00000503 RMS(Int)= 0.00382166 Iteration 90 RMS(Cart)= 0.00000503 RMS(Int)= 0.00381861 Iteration 91 RMS(Cart)= 0.00000502 RMS(Int)= 0.00381557 Iteration 92 RMS(Cart)= 0.00000501 RMS(Int)= 0.00381252 Iteration 93 RMS(Cart)= 0.00000500 RMS(Int)= 0.00380949 Iteration 94 RMS(Cart)= 0.00000499 RMS(Int)= 0.00380646 Iteration 95 RMS(Cart)= 0.00000499 RMS(Int)= 0.00380343 Iteration 96 RMS(Cart)= 0.00000498 RMS(Int)= 0.00380041 New curvilinear step failed, DQL= 5.44D+00 SP=-1.06D-01. ITry= 6 IFail=1 DXMaxC= 9.45D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00069959 RMS(Int)= 0.00382032 Iteration 2 RMS(Cart)= 0.00001522 RMS(Int)= 0.00381108 Iteration 3 RMS(Cart)= 0.00001514 RMS(Int)= 0.00380188 Iteration 4 RMS(Cart)= 0.00001507 RMS(Int)= 0.00379273 Iteration 5 RMS(Cart)= 0.00001499 RMS(Int)= 0.00378363 Iteration 6 RMS(Cart)= 0.00001492 RMS(Int)= 0.00377456 Iteration 7 RMS(Cart)= 0.00001485 RMS(Int)= 0.00376555 Iteration 8 RMS(Cart)= 0.00001478 RMS(Int)= 0.00375657 Iteration 9 RMS(Cart)= 0.00001471 RMS(Int)= 0.00374764 Iteration 10 RMS(Cart)= 0.00001463 RMS(Int)= 0.00373876 Iteration 11 RMS(Cart)= 0.00001456 RMS(Int)= 0.00372991 Iteration 12 RMS(Cart)= 0.00001449 RMS(Int)= 0.00372111 Iteration 13 RMS(Cart)= 0.00001442 RMS(Int)= 0.00371235 Iteration 14 RMS(Cart)= 0.00001436 RMS(Int)= 0.00370363 Iteration 15 RMS(Cart)= 0.00001429 RMS(Int)= 0.00369495 Iteration 16 RMS(Cart)= 0.00001422 RMS(Int)= 0.00368632 Iteration 17 RMS(Cart)= 0.00001415 RMS(Int)= 0.00367772 Iteration 18 RMS(Cart)= 0.00001409 RMS(Int)= 0.00366917 Iteration 19 RMS(Cart)= 0.00001402 RMS(Int)= 0.00366065 Iteration 20 RMS(Cart)= 0.00001395 RMS(Int)= 0.00365218 Iteration 21 RMS(Cart)= 0.00001389 RMS(Int)= 0.00364375 Iteration 22 RMS(Cart)= 0.00001382 RMS(Int)= 0.00363535 Iteration 23 RMS(Cart)= 0.00001376 RMS(Int)= 0.00362700 Iteration 24 RMS(Cart)= 0.00001369 RMS(Int)= 0.00361868 Iteration 25 RMS(Cart)= 0.00001363 RMS(Int)= 0.00361040 Iteration 26 RMS(Cart)= 0.00001357 RMS(Int)= 0.00360216 Iteration 27 RMS(Cart)= 0.00001350 RMS(Int)= 0.00359396 Iteration 28 RMS(Cart)= 0.00001344 RMS(Int)= 0.00358580 Iteration 29 RMS(Cart)= 0.00001338 RMS(Int)= 0.00357767 Iteration 30 RMS(Cart)= 0.00001332 RMS(Int)= 0.00356958 Iteration 31 RMS(Cart)= 0.00001326 RMS(Int)= 0.00356153 Iteration 32 RMS(Cart)= 0.00001320 RMS(Int)= 0.00355351 Iteration 33 RMS(Cart)= 0.00001314 RMS(Int)= 0.00354554 Iteration 34 RMS(Cart)= 0.00001308 RMS(Int)= 0.00353759 Iteration 35 RMS(Cart)= 0.00001302 RMS(Int)= 0.00352969 Iteration 36 RMS(Cart)= 0.00001296 RMS(Int)= 0.00352182 Iteration 37 RMS(Cart)= 0.00001290 RMS(Int)= 0.00351398 Iteration 38 RMS(Cart)= 0.00001284 RMS(Int)= 0.00350618 Iteration 39 RMS(Cart)= 0.00001278 RMS(Int)= 0.00349842 Iteration 40 RMS(Cart)= 0.00001273 RMS(Int)= 0.00349069 Iteration 41 RMS(Cart)= 0.00001267 RMS(Int)= 0.00348299 Iteration 42 RMS(Cart)= 0.00001261 RMS(Int)= 0.00347533 Iteration 43 RMS(Cart)= 0.00001256 RMS(Int)= 0.00346770 Iteration 44 RMS(Cart)= 0.00001250 RMS(Int)= 0.00346011 Iteration 45 RMS(Cart)= 0.00001245 RMS(Int)= 0.00345255 Iteration 46 RMS(Cart)= 0.00001239 RMS(Int)= 0.00344503 Iteration 47 RMS(Cart)= 0.00001234 RMS(Int)= 0.00343753 Iteration 48 RMS(Cart)= 0.00001228 RMS(Int)= 0.00343007 Iteration 49 RMS(Cart)= 0.00001223 RMS(Int)= 0.00342265 Iteration 50 RMS(Cart)= 0.00001217 RMS(Int)= 0.00341525 Iteration 51 RMS(Cart)= 0.00001212 RMS(Int)= 0.00340789 Iteration 52 RMS(Cart)= 0.00001207 RMS(Int)= 0.00340056 Iteration 53 RMS(Cart)= 0.00001202 RMS(Int)= 0.00339326 Iteration 54 RMS(Cart)= 0.00001196 RMS(Int)= 0.00338600 Iteration 55 RMS(Cart)= 0.00001191 RMS(Int)= 0.00337876 Iteration 56 RMS(Cart)= 0.00001186 RMS(Int)= 0.00337156 Iteration 57 RMS(Cart)= 0.00001181 RMS(Int)= 0.00336438 Iteration 58 RMS(Cart)= 0.00001176 RMS(Int)= 0.00335724 Iteration 59 RMS(Cart)= 0.00001171 RMS(Int)= 0.00335013 Iteration 60 RMS(Cart)= 0.00001166 RMS(Int)= 0.00334305 Iteration 61 RMS(Cart)= 0.00001161 RMS(Int)= 0.00333600 Iteration 62 RMS(Cart)= 0.00001156 RMS(Int)= 0.00332898 Iteration 63 RMS(Cart)= 0.00001151 RMS(Int)= 0.00332199 Iteration 64 RMS(Cart)= 0.00001146 RMS(Int)= 0.00331503 Iteration 65 RMS(Cart)= 0.00001141 RMS(Int)= 0.00330810 Iteration 66 RMS(Cart)= 0.00001136 RMS(Int)= 0.00330120 Iteration 67 RMS(Cart)= 0.00001131 RMS(Int)= 0.00329433 Iteration 68 RMS(Cart)= 0.00001127 RMS(Int)= 0.00328748 Iteration 69 RMS(Cart)= 0.00001122 RMS(Int)= 0.00328067 Iteration 70 RMS(Cart)= 0.00001117 RMS(Int)= 0.00327388 Iteration 71 RMS(Cart)= 0.00001113 RMS(Int)= 0.00326712 Iteration 72 RMS(Cart)= 0.00001108 RMS(Int)= 0.00326039 Iteration 73 RMS(Cart)= 0.00001103 RMS(Int)= 0.00325369 Iteration 74 RMS(Cart)= 0.00001099 RMS(Int)= 0.00324702 Iteration 75 RMS(Cart)= 0.00001094 RMS(Int)= 0.00324037 Iteration 76 RMS(Cart)= 0.00001090 RMS(Int)= 0.00323375 Iteration 77 RMS(Cart)= 0.00001085 RMS(Int)= 0.00322716 Iteration 78 RMS(Cart)= 0.00001081 RMS(Int)= 0.00322060 Iteration 79 RMS(Cart)= 0.00001076 RMS(Int)= 0.00321406 Iteration 80 RMS(Cart)= 0.00001072 RMS(Int)= 0.00320755 Iteration 81 RMS(Cart)= 0.00001067 RMS(Int)= 0.00320107 Iteration 82 RMS(Cart)= 0.00001063 RMS(Int)= 0.00319461 Iteration 83 RMS(Cart)= 0.00001059 RMS(Int)= 0.00318818 Iteration 84 RMS(Cart)= 0.00001054 RMS(Int)= 0.00318178 Iteration 85 RMS(Cart)= 0.00001050 RMS(Int)= 0.00317540 Iteration 86 RMS(Cart)= 0.00001046 RMS(Int)= 0.00316904 Iteration 87 RMS(Cart)= 0.00001042 RMS(Int)= 0.00316272 Iteration 88 RMS(Cart)= 0.00001037 RMS(Int)= 0.00315642 Iteration 89 RMS(Cart)= 0.00001033 RMS(Int)= 0.00315014 Iteration 90 RMS(Cart)= 0.00001029 RMS(Int)= 0.00314389 Iteration 91 RMS(Cart)= 0.00001025 RMS(Int)= 0.00313766 Iteration 92 RMS(Cart)= 0.00001021 RMS(Int)= 0.00313146 Iteration 93 RMS(Cart)= 0.00001017 RMS(Int)= 0.00312529 Iteration 94 RMS(Cart)= 0.00001013 RMS(Int)= 0.00311913 Iteration 95 RMS(Cart)= 0.00001009 RMS(Int)= 0.00311301 Iteration 96 RMS(Cart)= 0.00001005 RMS(Int)= 0.00310691 Iteration 97 RMS(Cart)= 0.00001001 RMS(Int)= 0.00310083 Iteration 98 RMS(Cart)= 0.00000997 RMS(Int)= 0.00309477 Iteration 99 RMS(Cart)= 0.00000993 RMS(Int)= 0.00308874 Iteration100 RMS(Cart)= 0.00000989 RMS(Int)= 0.00308274 New curvilinear step not converged. ITry= 7 IFail=1 DXMaxC= 7.33D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00052458 RMS(Int)= 0.00286889 Iteration 2 RMS(Cart)= 0.00000862 RMS(Int)= 0.00286365 Iteration 3 RMS(Cart)= 0.00000859 RMS(Int)= 0.00285843 Iteration 4 RMS(Cart)= 0.00000856 RMS(Int)= 0.00285322 Iteration 5 RMS(Cart)= 0.00000853 RMS(Int)= 0.00284804 Iteration 6 RMS(Cart)= 0.00000850 RMS(Int)= 0.00284287 Iteration 7 RMS(Cart)= 0.00000846 RMS(Int)= 0.00283773 Iteration 8 RMS(Cart)= 0.00000843 RMS(Int)= 0.00283260 Iteration 9 RMS(Cart)= 0.00000840 RMS(Int)= 0.00282749 Iteration 10 RMS(Cart)= 0.00000837 RMS(Int)= 0.00282240 Iteration 11 RMS(Cart)= 0.00000834 RMS(Int)= 0.00281733 Iteration 12 RMS(Cart)= 0.00000831 RMS(Int)= 0.00281228 Iteration 13 RMS(Cart)= 0.00000828 RMS(Int)= 0.00280725 Iteration 14 RMS(Cart)= 0.00000825 RMS(Int)= 0.00280223 Iteration 15 RMS(Cart)= 0.00000822 RMS(Int)= 0.00279723 Iteration 16 RMS(Cart)= 0.00000819 RMS(Int)= 0.00279225 Iteration 17 RMS(Cart)= 0.00000816 RMS(Int)= 0.00278729 Iteration 18 RMS(Cart)= 0.00000813 RMS(Int)= 0.00278235 Iteration 19 RMS(Cart)= 0.00000810 RMS(Int)= 0.00277742 Iteration 20 RMS(Cart)= 0.00000807 RMS(Int)= 0.00277251 Iteration 21 RMS(Cart)= 0.00000805 RMS(Int)= 0.00276762 Iteration 22 RMS(Cart)= 0.00000802 RMS(Int)= 0.00276274 Iteration 23 RMS(Cart)= 0.00000799 RMS(Int)= 0.00275789 Iteration 24 RMS(Cart)= 0.00000796 RMS(Int)= 0.00275305 Iteration 25 RMS(Cart)= 0.00000793 RMS(Int)= 0.00274823 Iteration 26 RMS(Cart)= 0.00000790 RMS(Int)= 0.00274342 Iteration 27 RMS(Cart)= 0.00000788 RMS(Int)= 0.00273863 Iteration 28 RMS(Cart)= 0.00000785 RMS(Int)= 0.00273386 Iteration 29 RMS(Cart)= 0.00000782 RMS(Int)= 0.00272911 Iteration 30 RMS(Cart)= 0.00000779 RMS(Int)= 0.00272437 Iteration 31 RMS(Cart)= 0.00000777 RMS(Int)= 0.00271965 Iteration 32 RMS(Cart)= 0.00000774 RMS(Int)= 0.00271494 Iteration 33 RMS(Cart)= 0.00000771 RMS(Int)= 0.00271025 Iteration 34 RMS(Cart)= 0.00000769 RMS(Int)= 0.00270558 Iteration 35 RMS(Cart)= 0.00000766 RMS(Int)= 0.00270093 Iteration 36 RMS(Cart)= 0.00000763 RMS(Int)= 0.00269629 Iteration 37 RMS(Cart)= 0.00000761 RMS(Int)= 0.00269166 Iteration 38 RMS(Cart)= 0.00000758 RMS(Int)= 0.00268706 Iteration 39 RMS(Cart)= 0.00000755 RMS(Int)= 0.00268246 Iteration 40 RMS(Cart)= 0.00000753 RMS(Int)= 0.00267789 Iteration 41 RMS(Cart)= 0.00000750 RMS(Int)= 0.00267333 Iteration 42 RMS(Cart)= 0.00000748 RMS(Int)= 0.00266878 Iteration 43 RMS(Cart)= 0.00000745 RMS(Int)= 0.00266426 Iteration 44 RMS(Cart)= 0.00000742 RMS(Int)= 0.00265974 Iteration 45 RMS(Cart)= 0.00000740 RMS(Int)= 0.00265524 Iteration 46 RMS(Cart)= 0.00000737 RMS(Int)= 0.00265076 Iteration 47 RMS(Cart)= 0.00000735 RMS(Int)= 0.00264629 Iteration 48 RMS(Cart)= 0.00000732 RMS(Int)= 0.00264184 Iteration 49 RMS(Cart)= 0.00000730 RMS(Int)= 0.00263741 Iteration 50 RMS(Cart)= 0.00000727 RMS(Int)= 0.00263298 Iteration 51 RMS(Cart)= 0.00000725 RMS(Int)= 0.00262858 Iteration 52 RMS(Cart)= 0.00000722 RMS(Int)= 0.00262419 Iteration 53 RMS(Cart)= 0.00000720 RMS(Int)= 0.00261981 Iteration 54 RMS(Cart)= 0.00000718 RMS(Int)= 0.00261545 Iteration 55 RMS(Cart)= 0.00000715 RMS(Int)= 0.00261110 Iteration 56 RMS(Cart)= 0.00000713 RMS(Int)= 0.00260677 Iteration 57 RMS(Cart)= 0.00000710 RMS(Int)= 0.00260245 Iteration 58 RMS(Cart)= 0.00000708 RMS(Int)= 0.00259814 Iteration 59 RMS(Cart)= 0.00000706 RMS(Int)= 0.00259385 Iteration 60 RMS(Cart)= 0.00000703 RMS(Int)= 0.00258958 Iteration 61 RMS(Cart)= 0.00000701 RMS(Int)= 0.00258532 Iteration 62 RMS(Cart)= 0.00000699 RMS(Int)= 0.00258107 Iteration 63 RMS(Cart)= 0.00000696 RMS(Int)= 0.00257684 Iteration 64 RMS(Cart)= 0.00000694 RMS(Int)= 0.00257262 Iteration 65 RMS(Cart)= 0.00000692 RMS(Int)= 0.00256841 Iteration 66 RMS(Cart)= 0.00000689 RMS(Int)= 0.00256422 Iteration 67 RMS(Cart)= 0.00000687 RMS(Int)= 0.00256004 Iteration 68 RMS(Cart)= 0.00000685 RMS(Int)= 0.00255588 Iteration 69 RMS(Cart)= 0.00000683 RMS(Int)= 0.00255173 Iteration 70 RMS(Cart)= 0.00000680 RMS(Int)= 0.00254759 Iteration 71 RMS(Cart)= 0.00000678 RMS(Int)= 0.00254347 Iteration 72 RMS(Cart)= 0.00000676 RMS(Int)= 0.00253936 Iteration 73 RMS(Cart)= 0.00000674 RMS(Int)= 0.00253526 Iteration 74 RMS(Cart)= 0.00000672 RMS(Int)= 0.00253118 Iteration 75 RMS(Cart)= 0.00000669 RMS(Int)= 0.00252711 Iteration 76 RMS(Cart)= 0.00000667 RMS(Int)= 0.00252306 Iteration 77 RMS(Cart)= 0.00000665 RMS(Int)= 0.00251901 Iteration 78 RMS(Cart)= 0.00000663 RMS(Int)= 0.00251498 Iteration 79 RMS(Cart)= 0.00000661 RMS(Int)= 0.00251096 Iteration 80 RMS(Cart)= 0.00000659 RMS(Int)= 0.00250696 Iteration 81 RMS(Cart)= 0.00000657 RMS(Int)= 0.00250297 Iteration 82 RMS(Cart)= 0.00000654 RMS(Int)= 0.00249899 Iteration 83 RMS(Cart)= 0.00000652 RMS(Int)= 0.00249503 Iteration 84 RMS(Cart)= 0.00000650 RMS(Int)= 0.00249107 Iteration 85 RMS(Cart)= 0.00000648 RMS(Int)= 0.00248713 Iteration 86 RMS(Cart)= 0.00000646 RMS(Int)= 0.00248320 Iteration 87 RMS(Cart)= 0.00000644 RMS(Int)= 0.00247929 Iteration 88 RMS(Cart)= 0.00000642 RMS(Int)= 0.00247539 Iteration 89 RMS(Cart)= 0.00000640 RMS(Int)= 0.00247150 Iteration 90 RMS(Cart)= 0.00000638 RMS(Int)= 0.00246762 Iteration 91 RMS(Cart)= 0.00000636 RMS(Int)= 0.00246375 Iteration 92 RMS(Cart)= 0.00000634 RMS(Int)= 0.00245990 Iteration 93 RMS(Cart)= 0.00000632 RMS(Int)= 0.00245606 Iteration 94 RMS(Cart)= 0.00000630 RMS(Int)= 0.00245223 Iteration 95 RMS(Cart)= 0.00000628 RMS(Int)= 0.00244841 Iteration 96 RMS(Cart)= 0.00000626 RMS(Int)= 0.00244461 Iteration 97 RMS(Cart)= 0.00000624 RMS(Int)= 0.00244081 Iteration 98 RMS(Cart)= 0.00000622 RMS(Int)= 0.00243703 Iteration 99 RMS(Cart)= 0.00000620 RMS(Int)= 0.00243326 Iteration100 RMS(Cart)= 0.00000618 RMS(Int)= 0.00242950 New curvilinear step not converged. ITry= 8 IFail=1 DXMaxC= 4.78D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00034974 RMS(Int)= 0.00191465 Iteration 2 RMS(Cart)= 0.00000386 RMS(Int)= 0.00191230 Iteration 3 RMS(Cart)= 0.00000385 RMS(Int)= 0.00190996 Iteration 4 RMS(Cart)= 0.00000384 RMS(Int)= 0.00190762 Iteration 5 RMS(Cart)= 0.00000383 RMS(Int)= 0.00190529 Iteration 6 RMS(Cart)= 0.00000382 RMS(Int)= 0.00190297 Iteration 7 RMS(Cart)= 0.00000381 RMS(Int)= 0.00190065 Iteration 8 RMS(Cart)= 0.00000380 RMS(Int)= 0.00189834 Iteration 9 RMS(Cart)= 0.00000379 RMS(Int)= 0.00189603 Iteration 10 RMS(Cart)= 0.00000378 RMS(Int)= 0.00189372 Iteration 11 RMS(Cart)= 0.00000377 RMS(Int)= 0.00189143 Iteration 12 RMS(Cart)= 0.00000377 RMS(Int)= 0.00188914 Iteration 13 RMS(Cart)= 0.00000376 RMS(Int)= 0.00188685 Iteration 14 RMS(Cart)= 0.00000375 RMS(Int)= 0.00188457 Iteration 15 RMS(Cart)= 0.00000374 RMS(Int)= 0.00188230 Iteration 16 RMS(Cart)= 0.00000373 RMS(Int)= 0.00188003 Iteration 17 RMS(Cart)= 0.00000372 RMS(Int)= 0.00187776 Iteration 18 RMS(Cart)= 0.00000371 RMS(Int)= 0.00187551 Iteration 19 RMS(Cart)= 0.00000370 RMS(Int)= 0.00187325 Iteration 20 RMS(Cart)= 0.00000369 RMS(Int)= 0.00187101 Iteration 21 RMS(Cart)= 0.00000368 RMS(Int)= 0.00186877 Iteration 22 RMS(Cart)= 0.00000367 RMS(Int)= 0.00186653 Iteration 23 RMS(Cart)= 0.00000367 RMS(Int)= 0.00186430 Iteration 24 RMS(Cart)= 0.00000366 RMS(Int)= 0.00186207 Iteration 25 RMS(Cart)= 0.00000365 RMS(Int)= 0.00185985 Iteration 26 RMS(Cart)= 0.00000364 RMS(Int)= 0.00185764 Iteration 27 RMS(Cart)= 0.00000363 RMS(Int)= 0.00185543 Iteration 28 RMS(Cart)= 0.00000362 RMS(Int)= 0.00185323 Iteration 29 RMS(Cart)= 0.00000361 RMS(Int)= 0.00185103 Iteration 30 RMS(Cart)= 0.00000360 RMS(Int)= 0.00184883 Iteration 31 RMS(Cart)= 0.00000360 RMS(Int)= 0.00184665 Iteration 32 RMS(Cart)= 0.00000359 RMS(Int)= 0.00184446 Iteration 33 RMS(Cart)= 0.00000358 RMS(Int)= 0.00184229 Iteration 34 RMS(Cart)= 0.00000357 RMS(Int)= 0.00184011 Iteration 35 RMS(Cart)= 0.00000356 RMS(Int)= 0.00183795 Iteration 36 RMS(Cart)= 0.00000355 RMS(Int)= 0.00183578 Iteration 37 RMS(Cart)= 0.00000355 RMS(Int)= 0.00183363 Iteration 38 RMS(Cart)= 0.00000354 RMS(Int)= 0.00183147 Iteration 39 RMS(Cart)= 0.00000353 RMS(Int)= 0.00182933 Iteration 40 RMS(Cart)= 0.00000352 RMS(Int)= 0.00182719 Iteration 41 RMS(Cart)= 0.00000351 RMS(Int)= 0.00182505 Iteration 42 RMS(Cart)= 0.00000350 RMS(Int)= 0.00182292 Iteration 43 RMS(Cart)= 0.00000350 RMS(Int)= 0.00182079 Iteration 44 RMS(Cart)= 0.00000349 RMS(Int)= 0.00181867 Iteration 45 RMS(Cart)= 0.00000348 RMS(Int)= 0.00181655 Iteration 46 RMS(Cart)= 0.00000347 RMS(Int)= 0.00181444 Iteration 47 RMS(Cart)= 0.00000346 RMS(Int)= 0.00181233 Iteration 48 RMS(Cart)= 0.00000345 RMS(Int)= 0.00181023 Iteration 49 RMS(Cart)= 0.00000345 RMS(Int)= 0.00180814 Iteration 50 RMS(Cart)= 0.00000344 RMS(Int)= 0.00180604 Iteration 51 RMS(Cart)= 0.00000343 RMS(Int)= 0.00180396 Iteration 52 RMS(Cart)= 0.00000342 RMS(Int)= 0.00180187 Iteration 53 RMS(Cart)= 0.00000341 RMS(Int)= 0.00179980 Iteration 54 RMS(Cart)= 0.00000341 RMS(Int)= 0.00179772 Iteration 55 RMS(Cart)= 0.00000340 RMS(Int)= 0.00179566 Iteration 56 RMS(Cart)= 0.00000339 RMS(Int)= 0.00179359 Iteration 57 RMS(Cart)= 0.00000338 RMS(Int)= 0.00179153 Iteration 58 RMS(Cart)= 0.00000337 RMS(Int)= 0.00178948 Iteration 59 RMS(Cart)= 0.00000337 RMS(Int)= 0.00178743 Iteration 60 RMS(Cart)= 0.00000336 RMS(Int)= 0.00178539 Iteration 61 RMS(Cart)= 0.00000335 RMS(Int)= 0.00178335 Iteration 62 RMS(Cart)= 0.00000334 RMS(Int)= 0.00178131 Iteration 63 RMS(Cart)= 0.00000334 RMS(Int)= 0.00177928 Iteration 64 RMS(Cart)= 0.00000333 RMS(Int)= 0.00177726 Iteration 65 RMS(Cart)= 0.00000332 RMS(Int)= 0.00177524 Iteration 66 RMS(Cart)= 0.00000331 RMS(Int)= 0.00177322 Iteration 67 RMS(Cart)= 0.00000331 RMS(Int)= 0.00177121 Iteration 68 RMS(Cart)= 0.00000330 RMS(Int)= 0.00176921 Iteration 69 RMS(Cart)= 0.00000329 RMS(Int)= 0.00176720 Iteration 70 RMS(Cart)= 0.00000328 RMS(Int)= 0.00176521 Iteration 71 RMS(Cart)= 0.00000328 RMS(Int)= 0.00176321 Iteration 72 RMS(Cart)= 0.00000327 RMS(Int)= 0.00176122 Iteration 73 RMS(Cart)= 0.00000326 RMS(Int)= 0.00175924 Iteration 74 RMS(Cart)= 0.00000325 RMS(Int)= 0.00175726 Iteration 75 RMS(Cart)= 0.00000325 RMS(Int)= 0.00175529 Iteration 76 RMS(Cart)= 0.00000324 RMS(Int)= 0.00175332 Iteration 77 RMS(Cart)= 0.00000323 RMS(Int)= 0.00175135 Iteration 78 RMS(Cart)= 0.00000322 RMS(Int)= 0.00174939 Iteration 79 RMS(Cart)= 0.00000322 RMS(Int)= 0.00174743 Iteration 80 RMS(Cart)= 0.00000321 RMS(Int)= 0.00174548 Iteration 81 RMS(Cart)= 0.00000320 RMS(Int)= 0.00174353 Iteration 82 RMS(Cart)= 0.00000319 RMS(Int)= 0.00174159 Iteration 83 RMS(Cart)= 0.00000319 RMS(Int)= 0.00173965 Iteration 84 RMS(Cart)= 0.00000318 RMS(Int)= 0.00173771 Iteration 85 RMS(Cart)= 0.00000317 RMS(Int)= 0.00173578 Iteration 86 RMS(Cart)= 0.00000317 RMS(Int)= 0.00173385 Iteration 87 RMS(Cart)= 0.00000316 RMS(Int)= 0.00173193 Iteration 88 RMS(Cart)= 0.00000315 RMS(Int)= 0.00173001 Iteration 89 RMS(Cart)= 0.00000314 RMS(Int)= 0.00172810 Iteration 90 RMS(Cart)= 0.00000314 RMS(Int)= 0.00172619 Iteration 91 RMS(Cart)= 0.00000313 RMS(Int)= 0.00172429 Iteration 92 RMS(Cart)= 0.00000312 RMS(Int)= 0.00172238 Iteration 93 RMS(Cart)= 0.00000312 RMS(Int)= 0.00172049 Iteration 94 RMS(Cart)= 0.00000311 RMS(Int)= 0.00171860 Iteration 95 RMS(Cart)= 0.00000310 RMS(Int)= 0.00171671 Iteration 96 RMS(Cart)= 0.00000310 RMS(Int)= 0.00171482 Iteration 97 RMS(Cart)= 0.00000309 RMS(Int)= 0.00171294 Iteration 98 RMS(Cart)= 0.00000308 RMS(Int)= 0.00171107 Iteration 99 RMS(Cart)= 0.00000308 RMS(Int)= 0.00170920 Iteration100 RMS(Cart)= 0.00000307 RMS(Int)= 0.00170733 New curvilinear step not converged. ITry= 9 IFail=1 DXMaxC= 2.65D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00122623 RMS(Int)= 0.00031155 Iteration 2 RMS(Cart)= 0.00049249 RMS(Int)= 0.00003893 Iteration 3 RMS(Cart)= 0.00002913 RMS(Int)= 0.00000044 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 ITry=10 IFail=0 DXMaxC= 6.70D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75990 0.00077 0.00000 0.00011 0.00001 2.75991 R2 2.72561 -0.00003 0.00000 0.00016 0.00002 2.72563 R3 4.53534 0.03282 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01345 0.00000 0.00000 0.00000 4.63088 R5 2.05596 -0.00002 0.00000 -0.00001 0.00000 2.05596 R6 2.74504 0.00012 0.00000 0.00020 0.00002 2.74506 R7 2.56382 -0.00017 0.00000 0.00004 0.00000 2.56383 R8 2.05352 -0.00002 0.00000 -0.00009 -0.00001 2.05351 R9 2.55336 0.00022 0.00000 0.00025 0.00003 2.55339 R10 2.53732 -0.00016 0.00000 -0.00018 -0.00002 2.53730 R11 2.81050 0.00023 0.00000 0.00001 0.00000 2.81050 R12 2.78803 0.00012 0.00000 0.00011 0.00001 2.78804 R13 2.04029 -0.00002 0.00000 0.00006 0.00001 2.04030 R14 2.04084 -0.00001 0.00000 -0.00006 -0.00001 2.04084 R15 2.53645 -0.00011 0.00000 -0.00007 -0.00001 2.53644 R16 2.79626 0.00016 0.00000 0.00014 0.00001 2.79627 R17 2.03660 0.00002 0.00000 -0.00008 -0.00001 2.03659 R18 2.04072 0.00000 0.00000 0.00003 0.00000 2.04072 R19 2.07025 -0.00003 0.00000 -0.00002 0.00000 2.07025 R20 2.06359 -0.00001 0.00000 0.00000 0.00000 2.06359 A1 1.88689 0.00352 0.00000 0.00020 0.00002 1.88691 A2 1.25471 -0.00352 0.00000 -0.00021 -0.00002 1.25469 A3 3.14132 0.00023 0.00000 0.00174 0.00017 3.14149 A4 2.49298 0.00217 0.00000 -0.00079 -0.00008 2.49290 A5 2.05872 0.00005 0.00000 0.00012 0.00001 2.05873 A6 2.13364 0.00019 0.00000 0.00007 0.00001 2.13365 A7 2.08652 -0.00024 0.00000 -0.00021 -0.00002 2.08650 A8 2.06137 0.00000 0.00000 -0.00012 -0.00001 2.06135 A9 2.08562 0.00019 0.00000 0.00009 0.00001 2.08562 A10 2.13233 -0.00015 0.00000 0.00012 0.00001 2.13234 A11 2.14771 0.00006 0.00000 0.00023 0.00002 2.14773 A12 2.10656 0.00007 0.00000 -0.00058 -0.00006 2.10650 A13 2.02886 -0.00013 0.00000 0.00044 0.00004 2.02890 A14 2.15944 -0.00003 0.00000 -0.00029 -0.00003 2.15941 A15 2.15209 0.00001 0.00000 0.00019 0.00002 2.15211 A16 1.97161 0.00002 0.00000 0.00009 0.00001 1.97162 A17 2.15621 -0.00019 0.00000 -0.00073 -0.00007 2.15614 A18 2.02092 0.00003 0.00000 0.00072 0.00007 2.02099 A19 2.10582 0.00016 0.00000 0.00003 0.00000 2.10582 A20 2.16218 0.00004 0.00000 0.00026 0.00003 2.16220 A21 2.15365 -0.00005 0.00000 -0.00030 -0.00003 2.15362 A22 1.96722 0.00001 0.00000 0.00005 0.00001 1.96723 A23 1.77520 -0.00107 0.00000 -0.00711 -0.00071 1.77448 A24 1.63932 -0.00075 0.00000 0.00467 0.00047 1.63979 A25 1.56380 0.00125 0.00000 0.00165 0.00017 1.56397 A26 2.13035 0.00029 0.00000 0.00095 0.00009 2.13044 A27 2.09471 -0.00003 0.00000 0.00014 0.00001 2.09472 A28 2.01494 -0.00007 0.00000 -0.00074 -0.00007 2.01486 A29 1.43741 0.00127 0.00000 -0.00094 -0.00009 1.43732 A30 1.29372 0.00145 0.00000 0.00438 0.00044 1.29416 A31 2.05583 -0.00221 0.00000 -0.00259 -0.00026 2.05557 A32 2.15090 -0.00005 0.00000 -0.00069 -0.00007 2.15083 A33 2.10919 0.00001 0.00000 0.00069 0.00007 2.10926 A34 2.02186 0.00000 0.00000 -0.00008 -0.00001 2.02185 D1 3.07851 -0.00018 0.00000 -0.03011 -0.00301 3.07550 D2 -0.06338 0.00006 0.00000 -0.02827 -0.00283 -0.06620 D3 1.08027 -0.00010 0.00000 0.01571 0.00157 1.08184 D4 -1.08201 0.00005 0.00000 0.01492 0.00149 -1.08052 D5 -3.09755 0.00004 0.00000 0.01543 0.00154 -3.09601 D6 2.65759 -0.00009 0.00000 0.02181 0.00218 2.65977 D7 0.49531 0.00006 0.00000 0.02101 0.00210 0.49741 D8 -1.52023 0.00005 0.00000 0.02152 0.00215 -1.51807 D9 -0.96451 0.00051 0.00000 0.02815 0.00282 -0.96169 D10 1.26628 -0.00071 0.00000 0.02612 0.00261 1.26890 D11 -3.07525 0.00017 0.00000 0.02827 0.00283 -3.07242 D12 -0.03487 0.00076 0.00000 -0.00564 -0.00056 -0.03544 D13 -3.08407 0.00029 0.00000 -0.00667 -0.00067 -3.08474 D14 3.00942 0.00081 0.00000 -0.00589 -0.00059 3.00884 D15 -0.03977 0.00034 0.00000 -0.00692 -0.00069 -0.04047 D16 1.57910 0.00115 0.00000 -0.00077 -0.00008 1.57902 D17 -2.91932 -0.00040 0.00000 0.00042 0.00004 -2.91928 D18 -0.10345 0.00031 0.00000 0.00153 0.00015 -0.10330 D19 -1.46086 0.00110 0.00000 -0.00051 -0.00005 -1.46091 D20 0.32391 -0.00045 0.00000 0.00068 0.00007 0.32398 D21 3.13977 0.00027 0.00000 0.00179 0.00018 3.13995 D22 0.93680 0.00257 0.00000 0.00371 0.00037 0.93717 D23 -0.20285 -0.00030 0.00000 -0.00146 -0.00015 -0.20300 D24 2.99438 0.00075 0.00000 0.00022 0.00002 2.99440 D25 -2.10850 0.00208 0.00000 0.00265 0.00026 -2.10823 D26 3.03504 -0.00080 0.00000 -0.00252 -0.00025 3.03478 D27 -0.05091 0.00025 0.00000 -0.00085 -0.00008 -0.05100 D28 -0.00737 0.00021 0.00000 0.00342 0.00034 -0.00703 D29 3.12383 0.00021 0.00000 0.00311 0.00031 3.12414 D30 -3.13673 -0.00022 0.00000 -0.00516 -0.00052 -3.13724 D31 -0.00552 -0.00021 0.00000 -0.00547 -0.00055 -0.00607 D32 0.14622 -0.00081 0.00000 -0.02947 -0.00295 0.14327 D33 -3.01866 -0.00090 0.00000 -0.02852 -0.00285 -3.02151 D34 -3.00711 -0.00040 0.00000 -0.02126 -0.00213 -3.00923 D35 0.11120 -0.00049 0.00000 -0.02030 -0.00203 0.10917 D36 2.07513 -0.00211 0.00000 0.02075 0.00208 2.07720 D37 -2.99662 0.00076 0.00000 0.02343 0.00234 -2.99428 D38 0.09189 -0.00024 0.00000 0.02186 0.00219 0.09408 D39 -1.05503 -0.00251 0.00000 0.01274 0.00127 -1.05375 D40 0.15641 0.00036 0.00000 0.01542 0.00154 0.15795 D41 -3.03826 -0.00063 0.00000 0.01385 0.00138 -3.03687 D42 3.13564 -0.00009 0.00000 -0.00185 -0.00019 3.13546 D43 0.01317 -0.00008 0.00000 -0.00282 -0.00028 0.01288 D44 0.01842 0.00001 0.00000 -0.00286 -0.00029 0.01814 D45 -3.10405 0.00002 0.00000 -0.00383 -0.00038 -3.10444 D46 1.50458 -0.00123 0.00000 0.00809 0.00081 1.50539 D47 -0.35319 0.00049 0.00000 0.01329 0.00133 -0.35186 D48 3.10028 -0.00020 0.00000 0.01209 0.00121 3.10149 D49 -1.65957 -0.00132 0.00000 0.00901 0.00090 -1.65867 D50 2.76584 0.00040 0.00000 0.01421 0.00142 2.76726 D51 -0.06388 -0.00029 0.00000 0.01301 0.00130 -0.06258 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.006696 0.001800 NO RMS Displacement 0.001748 0.001200 NO Predicted change in Energy=-1.540575D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.940283 0.125045 -0.220233 2 8 0 0.755011 -0.426432 -0.871392 3 8 0 2.987244 0.227445 -1.207012 4 6 0 -0.028007 -1.382668 1.444290 5 1 0 0.502456 -2.049771 2.120498 6 6 0 -0.912994 -1.976373 0.457163 7 1 0 -0.980083 -3.060184 0.415798 8 6 0 -1.569966 0.288900 -0.333063 9 6 0 -2.341114 1.018808 -1.154864 10 1 0 -2.400312 2.096353 -1.121655 11 1 0 -2.961147 0.586301 -1.926108 12 6 0 -0.701702 0.891837 0.713124 13 6 0 -0.727033 2.193926 1.037921 14 1 0 -0.104406 2.635666 1.798632 15 1 0 -1.389118 2.909572 0.573504 16 6 0 0.198105 -0.045116 1.421674 17 1 0 0.862919 0.410969 2.163421 18 6 0 -1.536042 -1.182121 -0.441002 19 1 0 -2.095456 -1.611258 -1.274892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.460481 0.000000 3 O 1.442340 2.350119 0.000000 4 C 2.986302 2.624859 4.325922 0.000000 5 H 3.503740 3.413271 4.736265 1.087967 0.000000 6 C 3.607771 2.636213 4.778927 1.452621 2.185307 7 H 4.367923 3.406473 5.402008 2.185933 2.474844 8 C 3.515882 2.491388 4.640660 2.886305 3.972942 9 C 4.472439 3.428566 5.387056 4.227665 5.313196 10 H 4.851740 4.047609 5.703145 4.931074 6.010653 11 H 5.210257 3.993481 6.002436 4.882595 5.943100 12 C 2.905032 2.523993 4.211492 2.482306 3.476169 13 C 3.602471 3.564857 4.764727 3.666852 4.548910 14 H 3.815729 4.152598 4.938798 4.034650 4.735525 15 H 4.412315 4.220657 5.432917 4.586308 5.528682 16 C 2.400000 2.390335 3.842340 1.356718 2.144674 17 H 2.631401 3.150075 3.988264 2.127917 2.487371 18 C 3.720519 2.450556 4.799350 2.422543 3.386676 19 H 4.518212 3.113164 5.405485 3.423528 4.297686 6 7 8 9 10 6 C 0.000000 7 H 1.086672 0.000000 8 C 2.487475 3.482113 0.000000 9 C 3.689074 4.577942 1.342681 0.000000 10 H 4.614312 5.565131 2.139682 1.079680 0.000000 11 H 4.054900 4.765080 2.135797 1.079964 1.800538 12 C 2.887350 3.972954 1.487253 2.488608 2.775347 13 C 4.214648 5.296861 2.493844 2.965546 2.733707 14 H 4.870755 5.926360 3.492749 4.042304 3.753681 15 H 4.910468 5.985831 2.778938 2.732863 2.134808 16 C 2.427875 3.389771 2.513313 3.770692 4.219738 17 H 3.429954 4.301132 3.488017 4.652559 4.927567 18 C 1.351195 2.137830 1.475366 2.449863 3.458127 19 H 2.128741 2.490356 2.184898 2.644239 3.723278 11 12 13 14 15 11 H 0.000000 12 C 3.487691 0.000000 13 C 4.044897 1.342226 0.000000 14 H 5.121967 2.139165 1.077719 0.000000 15 H 3.757250 2.136186 1.079902 1.796231 0.000000 16 C 4.646204 1.479722 2.452847 2.724004 3.459603 17 H 5.601649 2.186923 2.640764 2.453175 3.720555 18 C 2.713629 2.515837 3.773514 4.651993 4.218147 19 H 2.450055 3.487154 4.658445 5.607779 4.934915 16 17 18 19 16 C 0.000000 17 H 1.095526 0.000000 18 C 2.787403 3.882779 0.000000 19 H 3.871007 4.966223 1.092004 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 1.867445 0.232890 -0.043261 2 8 0 0.780244 -0.291333 -0.865567 3 8 0 2.989375 0.509368 -0.906498 4 6 0 -0.144738 -1.566441 1.234051 5 1 0 0.363525 -2.285435 1.873105 6 6 0 -0.901105 -2.075718 0.103275 7 1 0 -0.898067 -3.147906 -0.073529 8 6 0 -1.622504 0.234921 -0.469492 9 6 0 -2.361014 1.022340 -1.267845 10 1 0 -2.488505 2.083062 -1.111877 11 1 0 -2.882881 0.659062 -2.140774 12 6 0 -0.888550 0.745154 0.719161 13 6 0 -1.021848 1.993731 1.193354 14 1 0 -0.497034 2.367600 2.057224 15 1 0 -1.682663 2.727893 0.756871 16 6 0 0.000514 -0.226930 1.393100 17 1 0 0.568074 0.165614 2.243960 18 6 0 -1.489541 -1.207660 -0.748749 19 1 0 -1.945805 -1.556780 -1.677411 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4438856 0.8642627 0.7729623 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8804284676 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000634 -0.000218 -0.000370 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.334911186911E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-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 0.000967963 -0.012369960 -0.053267337 2 8 0.010178672 0.003208902 -0.001817658 3 8 0.015761145 0.009228574 0.017737936 4 6 -0.000014243 -0.000023508 0.000016782 5 1 -0.000038997 0.000011236 0.000009742 6 6 0.000023757 -0.000016383 -0.000073486 7 1 0.000023497 0.000022566 -0.000008745 8 6 0.000136892 0.000284203 -0.000389859 9 6 -0.000126337 -0.000079913 0.000231123 10 1 0.000008429 -0.000017430 0.000019869 11 1 0.000005038 -0.000001468 0.000009812 12 6 -0.000128878 0.000140140 0.000286148 13 6 -0.000087981 -0.000082908 -0.000090047 14 1 -0.000021149 0.000015104 0.000043003 15 1 0.000015839 -0.000013955 -0.000036267 16 6 -0.016607927 0.003098141 0.035440668 17 1 -0.000039316 -0.000005128 0.000004938 18 6 -0.010087025 -0.003428327 0.001908839 19 1 0.000030621 0.000030115 -0.000025459 ------------------------------------------------------------------- Cartesian Forces: Max 0.053267337 RMS 0.009747585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032822131 RMS 0.003566792 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 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 --- -0.03705 0.00089 0.00164 0.01149 0.01181 Eigenvalues --- 0.01719 0.01866 0.01954 0.02081 0.02151 Eigenvalues --- 0.02462 0.02776 0.03974 0.04462 0.04556 Eigenvalues --- 0.05427 0.06325 0.07395 0.08029 0.08563 Eigenvalues --- 0.08612 0.09953 0.10396 0.10700 0.10806 Eigenvalues --- 0.10910 0.11157 0.12980 0.15192 0.16077 Eigenvalues --- 0.17768 0.26044 0.26217 0.26846 0.26891 Eigenvalues --- 0.26955 0.27734 0.27938 0.28035 0.35155 Eigenvalues --- 0.36488 0.38594 0.40787 0.46446 0.52935 Eigenvalues --- 0.60457 0.66143 0.75388 0.767511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D7 A3 D8 1 0.49185 0.42663 0.42177 -0.40977 0.40967 D11 D9 A4 D10 A1 1 -0.09310 -0.08680 0.06979 -0.06641 0.06596 RFO step: Lambda0=5.623171172D-07 Lambda=-1.69937343D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00182257 RMS(Int)= 0.00933643 Iteration 2 RMS(Cart)= 0.00008266 RMS(Int)= 0.00928925 Iteration 3 RMS(Cart)= 0.00008178 RMS(Int)= 0.00924257 Iteration 4 RMS(Cart)= 0.00008092 RMS(Int)= 0.00919638 Iteration 5 RMS(Cart)= 0.00008008 RMS(Int)= 0.00915067 Iteration 6 RMS(Cart)= 0.00007925 RMS(Int)= 0.00910544 Iteration 7 RMS(Cart)= 0.00007843 RMS(Int)= 0.00906067 Iteration 8 RMS(Cart)= 0.00007763 RMS(Int)= 0.00901635 Iteration 9 RMS(Cart)= 0.00007684 RMS(Int)= 0.00897249 Iteration 10 RMS(Cart)= 0.00007606 RMS(Int)= 0.00892906 Iteration 11 RMS(Cart)= 0.00007530 RMS(Int)= 0.00888607 Iteration 12 RMS(Cart)= 0.00007454 RMS(Int)= 0.00884351 Iteration 13 RMS(Cart)= 0.00007379 RMS(Int)= 0.00880137 Iteration 14 RMS(Cart)= 0.00002608 RMS(Int)= 0.00878648 New curvilinear step failed, DQL= 5.44D+00 SP=-7.83D-02. ITry= 1 IFail=1 DXMaxC= 1.08D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00164031 RMS(Int)= 0.00845253 Iteration 2 RMS(Cart)= 0.00007149 RMS(Int)= 0.00841148 Iteration 3 RMS(Cart)= 0.00007077 RMS(Int)= 0.00837084 Iteration 4 RMS(Cart)= 0.00007007 RMS(Int)= 0.00833060 Iteration 5 RMS(Cart)= 0.00006937 RMS(Int)= 0.00829077 Iteration 6 RMS(Cart)= 0.00006869 RMS(Int)= 0.00825132 Iteration 7 RMS(Cart)= 0.00006801 RMS(Int)= 0.00821226 Iteration 8 RMS(Cart)= 0.00006734 RMS(Int)= 0.00817359 Iteration 9 RMS(Cart)= 0.00006675 RMS(Int)= 0.00813512 Iteration 10 RMS(Cart)= 0.00006609 RMS(Int)= 0.00809701 Iteration 11 RMS(Cart)= 0.00002303 RMS(Int)= 0.00808379 Iteration 12 RMS(Cart)= 0.00002295 RMS(Int)= 0.00807061 Iteration 13 RMS(Cart)= 0.00002287 RMS(Int)= 0.00805748 Iteration 14 RMS(Cart)= 0.00002279 RMS(Int)= 0.00804440 Iteration 15 RMS(Cart)= 0.00002271 RMS(Int)= 0.00803136 Iteration 16 RMS(Cart)= 0.00002263 RMS(Int)= 0.00801836 Iteration 17 RMS(Cart)= 0.00002255 RMS(Int)= 0.00800541 Iteration 18 RMS(Cart)= 0.00002248 RMS(Int)= 0.00799250 Iteration 19 RMS(Cart)= 0.00002240 RMS(Int)= 0.00797963 Iteration 20 RMS(Cart)= 0.00002232 RMS(Int)= 0.00796681 New curvilinear step failed, DQL= 5.44D+00 SP=-8.63D-02. ITry= 2 IFail=1 DXMaxC= 9.62D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00145805 RMS(Int)= 0.00754607 Iteration 2 RMS(Cart)= 0.00005896 RMS(Int)= 0.00751201 Iteration 3 RMS(Cart)= 0.00005840 RMS(Int)= 0.00747826 Iteration 4 RMS(Cart)= 0.00005785 RMS(Int)= 0.00744483 Iteration 5 RMS(Cart)= 0.00005731 RMS(Int)= 0.00741170 Iteration 6 RMS(Cart)= 0.00005678 RMS(Int)= 0.00737886 Iteration 7 RMS(Cart)= 0.00005626 RMS(Int)= 0.00734633 Iteration 8 RMS(Cart)= 0.00005574 RMS(Int)= 0.00731408 Iteration 9 RMS(Cart)= 0.00005523 RMS(Int)= 0.00728211 Iteration 10 RMS(Cart)= 0.00005472 RMS(Int)= 0.00725043 Iteration 11 RMS(Cart)= 0.00005422 RMS(Int)= 0.00721902 Iteration 12 RMS(Cart)= 0.00001869 RMS(Int)= 0.00720824 Iteration 13 RMS(Cart)= 0.00001863 RMS(Int)= 0.00719750 Iteration 14 RMS(Cart)= 0.00001857 RMS(Int)= 0.00718679 Iteration 15 RMS(Cart)= 0.00001852 RMS(Int)= 0.00717611 Iteration 16 RMS(Cart)= 0.00001846 RMS(Int)= 0.00716547 Iteration 17 RMS(Cart)= 0.00001840 RMS(Int)= 0.00715486 Iteration 18 RMS(Cart)= 0.00001834 RMS(Int)= 0.00714428 Iteration 19 RMS(Cart)= 0.00001828 RMS(Int)= 0.00713373 Iteration 20 RMS(Cart)= 0.00001823 RMS(Int)= 0.00712322 Iteration 21 RMS(Cart)= 0.00001817 RMS(Int)= 0.00711273 New curvilinear step failed, DQL= 5.44D+00 SP=-9.22D-02. ITry= 3 IFail=1 DXMaxC= 8.55D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00127580 RMS(Int)= 0.00662475 Iteration 2 RMS(Cart)= 0.00004647 RMS(Int)= 0.00659785 Iteration 3 RMS(Cart)= 0.00004606 RMS(Int)= 0.00657118 Iteration 4 RMS(Cart)= 0.00004568 RMS(Int)= 0.00654474 Iteration 5 RMS(Cart)= 0.00004530 RMS(Int)= 0.00651850 Iteration 6 RMS(Cart)= 0.00004493 RMS(Int)= 0.00649249 Iteration 7 RMS(Cart)= 0.00004456 RMS(Int)= 0.00646668 Iteration 8 RMS(Cart)= 0.00004419 RMS(Int)= 0.00644109 Iteration 9 RMS(Cart)= 0.00004383 RMS(Int)= 0.00641570 Iteration 10 RMS(Cart)= 0.00004347 RMS(Int)= 0.00639051 Iteration 11 RMS(Cart)= 0.00004312 RMS(Int)= 0.00636552 Iteration 12 RMS(Cart)= 0.00004277 RMS(Int)= 0.00634074 Iteration 13 RMS(Cart)= 0.00004243 RMS(Int)= 0.00631614 Iteration 14 RMS(Cart)= 0.00004209 RMS(Int)= 0.00629174 Iteration 15 RMS(Cart)= 0.00004175 RMS(Int)= 0.00626754 Iteration 16 RMS(Cart)= 0.00004142 RMS(Int)= 0.00624351 Iteration 17 RMS(Cart)= 0.00004109 RMS(Int)= 0.00621968 Iteration 18 RMS(Cart)= 0.00004076 RMS(Int)= 0.00619603 Iteration 19 RMS(Cart)= 0.00004044 RMS(Int)= 0.00617255 Iteration 20 RMS(Cart)= 0.00004012 RMS(Int)= 0.00614925 Iteration 21 RMS(Cart)= 0.00003980 RMS(Int)= 0.00612613 Iteration 22 RMS(Cart)= 0.00001357 RMS(Int)= 0.00611828 Iteration 23 RMS(Cart)= 0.00001353 RMS(Int)= 0.00611046 Iteration 24 RMS(Cart)= 0.00001350 RMS(Int)= 0.00610265 Iteration 25 RMS(Cart)= 0.00001346 RMS(Int)= 0.00609487 Iteration 26 RMS(Cart)= 0.00001342 RMS(Int)= 0.00608710 Iteration 27 RMS(Cart)= 0.00001339 RMS(Int)= 0.00607936 Iteration 28 RMS(Cart)= 0.00001335 RMS(Int)= 0.00607163 Iteration 29 RMS(Cart)= 0.00001332 RMS(Int)= 0.00606393 Iteration 30 RMS(Cart)= 0.00001328 RMS(Int)= 0.00605625 Iteration 31 RMS(Cart)= 0.00001325 RMS(Int)= 0.00604858 Iteration 32 RMS(Cart)= 0.00001321 RMS(Int)= 0.00604094 New curvilinear step failed, DQL= 5.44D+00 SP=-9.72D-02. ITry= 4 IFail=1 DXMaxC= 8.84D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00109215 RMS(Int)= 0.00569111 Iteration 2 RMS(Cart)= 0.00003469 RMS(Int)= 0.00567100 Iteration 3 RMS(Cart)= 0.00003444 RMS(Int)= 0.00565104 Iteration 4 RMS(Cart)= 0.00003419 RMS(Int)= 0.00563122 Iteration 5 RMS(Cart)= 0.00003394 RMS(Int)= 0.00561154 Iteration 6 RMS(Cart)= 0.00003370 RMS(Int)= 0.00559201 Iteration 7 RMS(Cart)= 0.00003346 RMS(Int)= 0.00557261 Iteration 8 RMS(Cart)= 0.00003322 RMS(Int)= 0.00555335 Iteration 9 RMS(Cart)= 0.00003298 RMS(Int)= 0.00553422 Iteration 10 RMS(Cart)= 0.00003275 RMS(Int)= 0.00551523 Iteration 11 RMS(Cart)= 0.00003252 RMS(Int)= 0.00549637 Iteration 12 RMS(Cart)= 0.00003229 RMS(Int)= 0.00547764 Iteration 13 RMS(Cart)= 0.00003206 RMS(Int)= 0.00545904 Iteration 14 RMS(Cart)= 0.00003184 RMS(Int)= 0.00544057 Iteration 15 RMS(Cart)= 0.00003162 RMS(Int)= 0.00542223 Iteration 16 RMS(Cart)= 0.00003140 RMS(Int)= 0.00540401 Iteration 17 RMS(Cart)= 0.00003118 RMS(Int)= 0.00538591 Iteration 18 RMS(Cart)= 0.00003097 RMS(Int)= 0.00536794 Iteration 19 RMS(Cart)= 0.00003075 RMS(Int)= 0.00535009 Iteration 20 RMS(Cart)= 0.00003054 RMS(Int)= 0.00533235 Iteration 21 RMS(Cart)= 0.00003034 RMS(Int)= 0.00531474 Iteration 22 RMS(Cart)= 0.00003013 RMS(Int)= 0.00529724 Iteration 23 RMS(Cart)= 0.00002992 RMS(Int)= 0.00527986 Iteration 24 RMS(Cart)= 0.00002972 RMS(Int)= 0.00526259 Iteration 25 RMS(Cart)= 0.00002952 RMS(Int)= 0.00524544 Iteration 26 RMS(Cart)= 0.00002932 RMS(Int)= 0.00522839 Iteration 27 RMS(Cart)= 0.00002913 RMS(Int)= 0.00521146 Iteration 28 RMS(Cart)= 0.00002893 RMS(Int)= 0.00519463 Iteration 29 RMS(Cart)= 0.00002874 RMS(Int)= 0.00517791 Iteration 30 RMS(Cart)= 0.00000971 RMS(Int)= 0.00517229 Iteration 31 RMS(Cart)= 0.00000968 RMS(Int)= 0.00516668 Iteration 32 RMS(Cart)= 0.00000966 RMS(Int)= 0.00516108 Iteration 33 RMS(Cart)= 0.00000964 RMS(Int)= 0.00515549 Iteration 34 RMS(Cart)= 0.00000962 RMS(Int)= 0.00514992 Iteration 35 RMS(Cart)= 0.00000960 RMS(Int)= 0.00514436 Iteration 36 RMS(Cart)= 0.00000958 RMS(Int)= 0.00513881 Iteration 37 RMS(Cart)= 0.00000955 RMS(Int)= 0.00513327 Iteration 38 RMS(Cart)= 0.00000953 RMS(Int)= 0.00512775 Iteration 39 RMS(Cart)= 0.00000951 RMS(Int)= 0.00512224 Iteration 40 RMS(Cart)= 0.00000949 RMS(Int)= 0.00511673 Iteration 41 RMS(Cart)= 0.00000947 RMS(Int)= 0.00511125 Iteration 42 RMS(Cart)= 0.00000945 RMS(Int)= 0.00510577 Iteration 43 RMS(Cart)= 0.00000943 RMS(Int)= 0.00510030 New curvilinear step failed, DQL= 5.44D+00 SP=-1.01D-01. ITry= 5 IFail=1 DXMaxC= 8.17D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00091128 RMS(Int)= 0.00475436 Iteration 2 RMS(Cart)= 0.00002456 RMS(Int)= 0.00474010 Iteration 3 RMS(Cart)= 0.00002441 RMS(Int)= 0.00472593 Iteration 4 RMS(Cart)= 0.00002426 RMS(Int)= 0.00471185 Iteration 5 RMS(Cart)= 0.00002411 RMS(Int)= 0.00469785 Iteration 6 RMS(Cart)= 0.00002397 RMS(Int)= 0.00468393 Iteration 7 RMS(Cart)= 0.00002382 RMS(Int)= 0.00467010 Iteration 8 RMS(Cart)= 0.00002368 RMS(Int)= 0.00465635 Iteration 9 RMS(Cart)= 0.00002354 RMS(Int)= 0.00464269 Iteration 10 RMS(Cart)= 0.00002340 RMS(Int)= 0.00462910 Iteration 11 RMS(Cart)= 0.00002326 RMS(Int)= 0.00461560 Iteration 12 RMS(Cart)= 0.00002312 RMS(Int)= 0.00460218 Iteration 13 RMS(Cart)= 0.00002298 RMS(Int)= 0.00458883 Iteration 14 RMS(Cart)= 0.00002285 RMS(Int)= 0.00457557 Iteration 15 RMS(Cart)= 0.00002271 RMS(Int)= 0.00456238 Iteration 16 RMS(Cart)= 0.00002258 RMS(Int)= 0.00454927 Iteration 17 RMS(Cart)= 0.00002245 RMS(Int)= 0.00453623 Iteration 18 RMS(Cart)= 0.00002232 RMS(Int)= 0.00452328 Iteration 19 RMS(Cart)= 0.00002219 RMS(Int)= 0.00451039 Iteration 20 RMS(Cart)= 0.00002206 RMS(Int)= 0.00449758 Iteration 21 RMS(Cart)= 0.00002193 RMS(Int)= 0.00448485 Iteration 22 RMS(Cart)= 0.00002180 RMS(Int)= 0.00447219 Iteration 23 RMS(Cart)= 0.00002168 RMS(Int)= 0.00445960 Iteration 24 RMS(Cart)= 0.00002155 RMS(Int)= 0.00444708 Iteration 25 RMS(Cart)= 0.00002143 RMS(Int)= 0.00443464 Iteration 26 RMS(Cart)= 0.00002131 RMS(Int)= 0.00442226 Iteration 27 RMS(Cart)= 0.00002119 RMS(Int)= 0.00440996 Iteration 28 RMS(Cart)= 0.00002107 RMS(Int)= 0.00439772 Iteration 29 RMS(Cart)= 0.00002095 RMS(Int)= 0.00438556 Iteration 30 RMS(Cart)= 0.00002083 RMS(Int)= 0.00437346 Iteration 31 RMS(Cart)= 0.00002071 RMS(Int)= 0.00436143 Iteration 32 RMS(Cart)= 0.00002060 RMS(Int)= 0.00434947 Iteration 33 RMS(Cart)= 0.00002048 RMS(Int)= 0.00433757 Iteration 34 RMS(Cart)= 0.00002037 RMS(Int)= 0.00432574 Iteration 35 RMS(Cart)= 0.00002025 RMS(Int)= 0.00431397 Iteration 36 RMS(Cart)= 0.00002014 RMS(Int)= 0.00430227 Iteration 37 RMS(Cart)= 0.00002003 RMS(Int)= 0.00429064 Iteration 38 RMS(Cart)= 0.00001992 RMS(Int)= 0.00427907 Iteration 39 RMS(Cart)= 0.00001981 RMS(Int)= 0.00426756 Iteration 40 RMS(Cart)= 0.00001970 RMS(Int)= 0.00425611 Iteration 41 RMS(Cart)= 0.00001959 RMS(Int)= 0.00424473 Iteration 42 RMS(Cart)= 0.00001949 RMS(Int)= 0.00423341 Iteration 43 RMS(Cart)= 0.00001938 RMS(Int)= 0.00422214 Iteration 44 RMS(Cart)= 0.00001928 RMS(Int)= 0.00421094 Iteration 45 RMS(Cart)= 0.00001917 RMS(Int)= 0.00419980 Iteration 46 RMS(Cart)= 0.00001907 RMS(Int)= 0.00418872 Iteration 47 RMS(Cart)= 0.00001897 RMS(Int)= 0.00417770 Iteration 48 RMS(Cart)= 0.00001886 RMS(Int)= 0.00416674 Iteration 49 RMS(Cart)= 0.00001876 RMS(Int)= 0.00415583 Iteration 50 RMS(Cart)= 0.00001866 RMS(Int)= 0.00414499 Iteration 51 RMS(Cart)= 0.00001856 RMS(Int)= 0.00413420 Iteration 52 RMS(Cart)= 0.00001846 RMS(Int)= 0.00412347 Iteration 53 RMS(Cart)= 0.00001837 RMS(Int)= 0.00411279 Iteration 54 RMS(Cart)= 0.00001827 RMS(Int)= 0.00410217 Iteration 55 RMS(Cart)= 0.00001817 RMS(Int)= 0.00409160 Iteration 56 RMS(Cart)= 0.00001808 RMS(Int)= 0.00408109 Iteration 57 RMS(Cart)= 0.00001798 RMS(Int)= 0.00407064 Iteration 58 RMS(Cart)= 0.00001789 RMS(Int)= 0.00406023 Iteration 59 RMS(Cart)= 0.00001779 RMS(Int)= 0.00404989 Iteration 60 RMS(Cart)= 0.00001770 RMS(Int)= 0.00403959 Iteration 61 RMS(Cart)= 0.00001761 RMS(Int)= 0.00402935 Iteration 62 RMS(Cart)= 0.00001752 RMS(Int)= 0.00401916 Iteration 63 RMS(Cart)= 0.00001743 RMS(Int)= 0.00400902 Iteration 64 RMS(Cart)= 0.00001734 RMS(Int)= 0.00399893 Iteration 65 RMS(Cart)= 0.00001725 RMS(Int)= 0.00398889 Iteration 66 RMS(Cart)= 0.00001716 RMS(Int)= 0.00397891 Iteration 67 RMS(Cart)= 0.00001707 RMS(Int)= 0.00396897 Iteration 68 RMS(Cart)= 0.00001698 RMS(Int)= 0.00395908 Iteration 69 RMS(Cart)= 0.00001690 RMS(Int)= 0.00394924 Iteration 70 RMS(Cart)= 0.00001681 RMS(Int)= 0.00393945 Iteration 71 RMS(Cart)= 0.00001673 RMS(Int)= 0.00392971 Iteration 72 RMS(Cart)= 0.00000559 RMS(Int)= 0.00392647 Iteration 73 RMS(Cart)= 0.00000558 RMS(Int)= 0.00392323 Iteration 74 RMS(Cart)= 0.00000557 RMS(Int)= 0.00391999 Iteration 75 RMS(Cart)= 0.00000556 RMS(Int)= 0.00391677 Iteration 76 RMS(Cart)= 0.00000555 RMS(Int)= 0.00391355 Iteration 77 RMS(Cart)= 0.00000554 RMS(Int)= 0.00391033 Iteration 78 RMS(Cart)= 0.00000553 RMS(Int)= 0.00390712 Iteration 79 RMS(Cart)= 0.00000552 RMS(Int)= 0.00390391 Iteration 80 RMS(Cart)= 0.00000551 RMS(Int)= 0.00390071 Iteration 81 RMS(Cart)= 0.00000550 RMS(Int)= 0.00389752 Iteration 82 RMS(Cart)= 0.00000549 RMS(Int)= 0.00389433 Iteration 83 RMS(Cart)= 0.00000548 RMS(Int)= 0.00389114 Iteration 84 RMS(Cart)= 0.00000547 RMS(Int)= 0.00388796 Iteration 85 RMS(Cart)= 0.00000547 RMS(Int)= 0.00388479 Iteration 86 RMS(Cart)= 0.00000546 RMS(Int)= 0.00388162 Iteration 87 RMS(Cart)= 0.00000545 RMS(Int)= 0.00387846 Iteration 88 RMS(Cart)= 0.00000544 RMS(Int)= 0.00387530 Iteration 89 RMS(Cart)= 0.00000543 RMS(Int)= 0.00387215 Iteration 90 RMS(Cart)= 0.00000542 RMS(Int)= 0.00386900 New curvilinear step failed, DQL= 5.44D+00 SP=-1.05D-01. ITry= 6 IFail=1 DXMaxC= 9.42D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00072903 RMS(Int)= 0.00381010 Iteration 2 RMS(Cart)= 0.00001589 RMS(Int)= 0.00380086 Iteration 3 RMS(Cart)= 0.00001582 RMS(Int)= 0.00379167 Iteration 4 RMS(Cart)= 0.00001574 RMS(Int)= 0.00378252 Iteration 5 RMS(Cart)= 0.00001566 RMS(Int)= 0.00377342 Iteration 6 RMS(Cart)= 0.00001559 RMS(Int)= 0.00376436 Iteration 7 RMS(Cart)= 0.00001551 RMS(Int)= 0.00375534 Iteration 8 RMS(Cart)= 0.00001543 RMS(Int)= 0.00374637 Iteration 9 RMS(Cart)= 0.00001536 RMS(Int)= 0.00373744 Iteration 10 RMS(Cart)= 0.00001529 RMS(Int)= 0.00372856 Iteration 11 RMS(Cart)= 0.00001521 RMS(Int)= 0.00371972 Iteration 12 RMS(Cart)= 0.00001514 RMS(Int)= 0.00371092 Iteration 13 RMS(Cart)= 0.00001507 RMS(Int)= 0.00370216 Iteration 14 RMS(Cart)= 0.00001499 RMS(Int)= 0.00369345 Iteration 15 RMS(Cart)= 0.00001492 RMS(Int)= 0.00368477 Iteration 16 RMS(Cart)= 0.00001485 RMS(Int)= 0.00367614 Iteration 17 RMS(Cart)= 0.00001478 RMS(Int)= 0.00366755 Iteration 18 RMS(Cart)= 0.00001471 RMS(Int)= 0.00365900 Iteration 19 RMS(Cart)= 0.00001464 RMS(Int)= 0.00365049 Iteration 20 RMS(Cart)= 0.00001457 RMS(Int)= 0.00364202 Iteration 21 RMS(Cart)= 0.00001450 RMS(Int)= 0.00363358 Iteration 22 RMS(Cart)= 0.00001444 RMS(Int)= 0.00362519 Iteration 23 RMS(Cart)= 0.00001437 RMS(Int)= 0.00361684 Iteration 24 RMS(Cart)= 0.00001430 RMS(Int)= 0.00360853 Iteration 25 RMS(Cart)= 0.00001423 RMS(Int)= 0.00360025 Iteration 26 RMS(Cart)= 0.00001417 RMS(Int)= 0.00359202 Iteration 27 RMS(Cart)= 0.00001410 RMS(Int)= 0.00358382 Iteration 28 RMS(Cart)= 0.00001404 RMS(Int)= 0.00357566 Iteration 29 RMS(Cart)= 0.00001397 RMS(Int)= 0.00356754 Iteration 30 RMS(Cart)= 0.00001391 RMS(Int)= 0.00355945 Iteration 31 RMS(Cart)= 0.00001384 RMS(Int)= 0.00355141 Iteration 32 RMS(Cart)= 0.00001378 RMS(Int)= 0.00354339 Iteration 33 RMS(Cart)= 0.00001372 RMS(Int)= 0.00353542 Iteration 34 RMS(Cart)= 0.00001366 RMS(Int)= 0.00352748 Iteration 35 RMS(Cart)= 0.00001359 RMS(Int)= 0.00351958 Iteration 36 RMS(Cart)= 0.00001353 RMS(Int)= 0.00351171 Iteration 37 RMS(Cart)= 0.00001347 RMS(Int)= 0.00350388 Iteration 38 RMS(Cart)= 0.00001341 RMS(Int)= 0.00349609 Iteration 39 RMS(Cart)= 0.00001335 RMS(Int)= 0.00348833 Iteration 40 RMS(Cart)= 0.00001329 RMS(Int)= 0.00348060 Iteration 41 RMS(Cart)= 0.00001323 RMS(Int)= 0.00347291 Iteration 42 RMS(Cart)= 0.00001317 RMS(Int)= 0.00346526 Iteration 43 RMS(Cart)= 0.00001311 RMS(Int)= 0.00345763 Iteration 44 RMS(Cart)= 0.00001305 RMS(Int)= 0.00345005 Iteration 45 RMS(Cart)= 0.00001300 RMS(Int)= 0.00344249 Iteration 46 RMS(Cart)= 0.00001294 RMS(Int)= 0.00343497 Iteration 47 RMS(Cart)= 0.00001288 RMS(Int)= 0.00342748 Iteration 48 RMS(Cart)= 0.00001282 RMS(Int)= 0.00342003 Iteration 49 RMS(Cart)= 0.00001277 RMS(Int)= 0.00341261 Iteration 50 RMS(Cart)= 0.00001271 RMS(Int)= 0.00340522 Iteration 51 RMS(Cart)= 0.00001266 RMS(Int)= 0.00339786 Iteration 52 RMS(Cart)= 0.00001260 RMS(Int)= 0.00339054 Iteration 53 RMS(Cart)= 0.00001254 RMS(Int)= 0.00338324 Iteration 54 RMS(Cart)= 0.00001249 RMS(Int)= 0.00337598 Iteration 55 RMS(Cart)= 0.00001244 RMS(Int)= 0.00336875 Iteration 56 RMS(Cart)= 0.00001238 RMS(Int)= 0.00336155 Iteration 57 RMS(Cart)= 0.00001233 RMS(Int)= 0.00335439 Iteration 58 RMS(Cart)= 0.00001228 RMS(Int)= 0.00334725 Iteration 59 RMS(Cart)= 0.00001222 RMS(Int)= 0.00334015 Iteration 60 RMS(Cart)= 0.00001217 RMS(Int)= 0.00333307 Iteration 61 RMS(Cart)= 0.00001212 RMS(Int)= 0.00332603 Iteration 62 RMS(Cart)= 0.00001207 RMS(Int)= 0.00331901 Iteration 63 RMS(Cart)= 0.00001201 RMS(Int)= 0.00331203 Iteration 64 RMS(Cart)= 0.00001196 RMS(Int)= 0.00330507 Iteration 65 RMS(Cart)= 0.00001191 RMS(Int)= 0.00329815 Iteration 66 RMS(Cart)= 0.00001186 RMS(Int)= 0.00329125 Iteration 67 RMS(Cart)= 0.00001181 RMS(Int)= 0.00328438 Iteration 68 RMS(Cart)= 0.00001176 RMS(Int)= 0.00327755 Iteration 69 RMS(Cart)= 0.00001171 RMS(Int)= 0.00327074 Iteration 70 RMS(Cart)= 0.00001166 RMS(Int)= 0.00326396 Iteration 71 RMS(Cart)= 0.00001161 RMS(Int)= 0.00325720 Iteration 72 RMS(Cart)= 0.00001156 RMS(Int)= 0.00325048 Iteration 73 RMS(Cart)= 0.00001152 RMS(Int)= 0.00324379 Iteration 74 RMS(Cart)= 0.00001147 RMS(Int)= 0.00323712 Iteration 75 RMS(Cart)= 0.00001142 RMS(Int)= 0.00323048 Iteration 76 RMS(Cart)= 0.00001137 RMS(Int)= 0.00322386 Iteration 77 RMS(Cart)= 0.00001133 RMS(Int)= 0.00321728 Iteration 78 RMS(Cart)= 0.00001128 RMS(Int)= 0.00321072 Iteration 79 RMS(Cart)= 0.00001123 RMS(Int)= 0.00320419 Iteration 80 RMS(Cart)= 0.00001119 RMS(Int)= 0.00319769 Iteration 81 RMS(Cart)= 0.00001114 RMS(Int)= 0.00319121 Iteration 82 RMS(Cart)= 0.00001109 RMS(Int)= 0.00318476 Iteration 83 RMS(Cart)= 0.00001105 RMS(Int)= 0.00317833 Iteration 84 RMS(Cart)= 0.00001100 RMS(Int)= 0.00317194 Iteration 85 RMS(Cart)= 0.00001096 RMS(Int)= 0.00316556 Iteration 86 RMS(Cart)= 0.00001091 RMS(Int)= 0.00315922 Iteration 87 RMS(Cart)= 0.00001087 RMS(Int)= 0.00315290 Iteration 88 RMS(Cart)= 0.00001083 RMS(Int)= 0.00314660 Iteration 89 RMS(Cart)= 0.00001078 RMS(Int)= 0.00314033 Iteration 90 RMS(Cart)= 0.00001074 RMS(Int)= 0.00313409 Iteration 91 RMS(Cart)= 0.00001070 RMS(Int)= 0.00312787 Iteration 92 RMS(Cart)= 0.00001065 RMS(Int)= 0.00312167 Iteration 93 RMS(Cart)= 0.00001061 RMS(Int)= 0.00311550 Iteration 94 RMS(Cart)= 0.00001057 RMS(Int)= 0.00310936 Iteration 95 RMS(Cart)= 0.00001052 RMS(Int)= 0.00310324 Iteration 96 RMS(Cart)= 0.00001048 RMS(Int)= 0.00309714 Iteration 97 RMS(Cart)= 0.00001044 RMS(Int)= 0.00309107 Iteration 98 RMS(Cart)= 0.00001040 RMS(Int)= 0.00308502 Iteration 99 RMS(Cart)= 0.00001036 RMS(Int)= 0.00307900 Iteration100 RMS(Cart)= 0.00001032 RMS(Int)= 0.00307300 New curvilinear step not converged. ITry= 7 IFail=1 DXMaxC= 7.73D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00054699 RMS(Int)= 0.00286134 Iteration 2 RMS(Cart)= 0.00000901 RMS(Int)= 0.00285610 Iteration 3 RMS(Cart)= 0.00000897 RMS(Int)= 0.00285088 Iteration 4 RMS(Cart)= 0.00000894 RMS(Int)= 0.00284568 Iteration 5 RMS(Cart)= 0.00000891 RMS(Int)= 0.00284050 Iteration 6 RMS(Cart)= 0.00000887 RMS(Int)= 0.00283534 Iteration 7 RMS(Cart)= 0.00000884 RMS(Int)= 0.00283019 Iteration 8 RMS(Cart)= 0.00000881 RMS(Int)= 0.00282507 Iteration 9 RMS(Cart)= 0.00000878 RMS(Int)= 0.00281996 Iteration 10 RMS(Cart)= 0.00000875 RMS(Int)= 0.00281488 Iteration 11 RMS(Cart)= 0.00000871 RMS(Int)= 0.00280981 Iteration 12 RMS(Cart)= 0.00000868 RMS(Int)= 0.00280476 Iteration 13 RMS(Cart)= 0.00000865 RMS(Int)= 0.00279973 Iteration 14 RMS(Cart)= 0.00000862 RMS(Int)= 0.00279471 Iteration 15 RMS(Cart)= 0.00000859 RMS(Int)= 0.00278972 Iteration 16 RMS(Cart)= 0.00000856 RMS(Int)= 0.00278474 Iteration 17 RMS(Cart)= 0.00000853 RMS(Int)= 0.00277978 Iteration 18 RMS(Cart)= 0.00000850 RMS(Int)= 0.00277484 Iteration 19 RMS(Cart)= 0.00000847 RMS(Int)= 0.00276991 Iteration 20 RMS(Cart)= 0.00000843 RMS(Int)= 0.00276501 Iteration 21 RMS(Cart)= 0.00000840 RMS(Int)= 0.00276012 Iteration 22 RMS(Cart)= 0.00000837 RMS(Int)= 0.00275525 Iteration 23 RMS(Cart)= 0.00000834 RMS(Int)= 0.00275040 Iteration 24 RMS(Cart)= 0.00000831 RMS(Int)= 0.00274556 Iteration 25 RMS(Cart)= 0.00000829 RMS(Int)= 0.00274074 Iteration 26 RMS(Cart)= 0.00000826 RMS(Int)= 0.00273594 Iteration 27 RMS(Cart)= 0.00000823 RMS(Int)= 0.00273115 Iteration 28 RMS(Cart)= 0.00000820 RMS(Int)= 0.00272638 Iteration 29 RMS(Cart)= 0.00000817 RMS(Int)= 0.00272163 Iteration 30 RMS(Cart)= 0.00000814 RMS(Int)= 0.00271690 Iteration 31 RMS(Cart)= 0.00000811 RMS(Int)= 0.00271218 Iteration 32 RMS(Cart)= 0.00000808 RMS(Int)= 0.00270748 Iteration 33 RMS(Cart)= 0.00000805 RMS(Int)= 0.00270279 Iteration 34 RMS(Cart)= 0.00000803 RMS(Int)= 0.00269812 Iteration 35 RMS(Cart)= 0.00000800 RMS(Int)= 0.00269347 Iteration 36 RMS(Cart)= 0.00000797 RMS(Int)= 0.00268883 Iteration 37 RMS(Cart)= 0.00000794 RMS(Int)= 0.00268421 Iteration 38 RMS(Cart)= 0.00000792 RMS(Int)= 0.00267961 Iteration 39 RMS(Cart)= 0.00000789 RMS(Int)= 0.00267502 Iteration 40 RMS(Cart)= 0.00000786 RMS(Int)= 0.00267045 Iteration 41 RMS(Cart)= 0.00000783 RMS(Int)= 0.00266589 Iteration 42 RMS(Cart)= 0.00000781 RMS(Int)= 0.00266135 Iteration 43 RMS(Cart)= 0.00000778 RMS(Int)= 0.00265683 Iteration 44 RMS(Cart)= 0.00000775 RMS(Int)= 0.00265232 Iteration 45 RMS(Cart)= 0.00000773 RMS(Int)= 0.00264782 Iteration 46 RMS(Cart)= 0.00000770 RMS(Int)= 0.00264334 Iteration 47 RMS(Cart)= 0.00000767 RMS(Int)= 0.00263888 Iteration 48 RMS(Cart)= 0.00000765 RMS(Int)= 0.00263443 Iteration 49 RMS(Cart)= 0.00000762 RMS(Int)= 0.00263000 Iteration 50 RMS(Cart)= 0.00000760 RMS(Int)= 0.00262558 Iteration 51 RMS(Cart)= 0.00000757 RMS(Int)= 0.00262118 Iteration 52 RMS(Cart)= 0.00000754 RMS(Int)= 0.00261679 Iteration 53 RMS(Cart)= 0.00000752 RMS(Int)= 0.00261241 Iteration 54 RMS(Cart)= 0.00000749 RMS(Int)= 0.00260806 Iteration 55 RMS(Cart)= 0.00000747 RMS(Int)= 0.00260371 Iteration 56 RMS(Cart)= 0.00000744 RMS(Int)= 0.00259938 Iteration 57 RMS(Cart)= 0.00000742 RMS(Int)= 0.00259507 Iteration 58 RMS(Cart)= 0.00000739 RMS(Int)= 0.00259077 Iteration 59 RMS(Cart)= 0.00000737 RMS(Int)= 0.00258648 Iteration 60 RMS(Cart)= 0.00000734 RMS(Int)= 0.00258221 Iteration 61 RMS(Cart)= 0.00000732 RMS(Int)= 0.00257795 Iteration 62 RMS(Cart)= 0.00000730 RMS(Int)= 0.00257371 Iteration 63 RMS(Cart)= 0.00000727 RMS(Int)= 0.00256948 Iteration 64 RMS(Cart)= 0.00000725 RMS(Int)= 0.00256526 Iteration 65 RMS(Cart)= 0.00000722 RMS(Int)= 0.00256106 Iteration 66 RMS(Cart)= 0.00000720 RMS(Int)= 0.00255687 Iteration 67 RMS(Cart)= 0.00000718 RMS(Int)= 0.00255270 Iteration 68 RMS(Cart)= 0.00000715 RMS(Int)= 0.00254854 Iteration 69 RMS(Cart)= 0.00000713 RMS(Int)= 0.00254439 Iteration 70 RMS(Cart)= 0.00000710 RMS(Int)= 0.00254026 Iteration 71 RMS(Cart)= 0.00000708 RMS(Int)= 0.00253614 Iteration 72 RMS(Cart)= 0.00000706 RMS(Int)= 0.00253204 Iteration 73 RMS(Cart)= 0.00000704 RMS(Int)= 0.00252795 Iteration 74 RMS(Cart)= 0.00000701 RMS(Int)= 0.00252387 Iteration 75 RMS(Cart)= 0.00000699 RMS(Int)= 0.00251980 Iteration 76 RMS(Cart)= 0.00000697 RMS(Int)= 0.00251575 Iteration 77 RMS(Cart)= 0.00000694 RMS(Int)= 0.00251171 Iteration 78 RMS(Cart)= 0.00000692 RMS(Int)= 0.00250768 Iteration 79 RMS(Cart)= 0.00000690 RMS(Int)= 0.00250367 Iteration 80 RMS(Cart)= 0.00000688 RMS(Int)= 0.00249967 Iteration 81 RMS(Cart)= 0.00000685 RMS(Int)= 0.00249568 Iteration 82 RMS(Cart)= 0.00000683 RMS(Int)= 0.00249171 Iteration 83 RMS(Cart)= 0.00000681 RMS(Int)= 0.00248775 Iteration 84 RMS(Cart)= 0.00000679 RMS(Int)= 0.00248380 Iteration 85 RMS(Cart)= 0.00000677 RMS(Int)= 0.00247986 Iteration 86 RMS(Cart)= 0.00000675 RMS(Int)= 0.00247594 Iteration 87 RMS(Cart)= 0.00000672 RMS(Int)= 0.00247203 Iteration 88 RMS(Cart)= 0.00000670 RMS(Int)= 0.00246813 Iteration 89 RMS(Cart)= 0.00000668 RMS(Int)= 0.00246424 Iteration 90 RMS(Cart)= 0.00000666 RMS(Int)= 0.00246037 Iteration 91 RMS(Cart)= 0.00000664 RMS(Int)= 0.00245651 Iteration 92 RMS(Cart)= 0.00000662 RMS(Int)= 0.00245266 Iteration 93 RMS(Cart)= 0.00000660 RMS(Int)= 0.00244882 Iteration 94 RMS(Cart)= 0.00000658 RMS(Int)= 0.00244499 Iteration 95 RMS(Cart)= 0.00000656 RMS(Int)= 0.00244118 Iteration 96 RMS(Cart)= 0.00000653 RMS(Int)= 0.00243738 Iteration 97 RMS(Cart)= 0.00000651 RMS(Int)= 0.00243359 Iteration 98 RMS(Cart)= 0.00000649 RMS(Int)= 0.00242981 Iteration 99 RMS(Cart)= 0.00000647 RMS(Int)= 0.00242605 Iteration100 RMS(Cart)= 0.00000645 RMS(Int)= 0.00242229 New curvilinear step not converged. ITry= 8 IFail=1 DXMaxC= 5.04D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00036451 RMS(Int)= 0.00191018 Iteration 2 RMS(Cart)= 0.00000404 RMS(Int)= 0.00190783 Iteration 3 RMS(Cart)= 0.00000403 RMS(Int)= 0.00190549 Iteration 4 RMS(Cart)= 0.00000402 RMS(Int)= 0.00190314 Iteration 5 RMS(Cart)= 0.00000401 RMS(Int)= 0.00190081 Iteration 6 RMS(Cart)= 0.00000400 RMS(Int)= 0.00189848 Iteration 7 RMS(Cart)= 0.00000399 RMS(Int)= 0.00189616 Iteration 8 RMS(Cart)= 0.00000398 RMS(Int)= 0.00189384 Iteration 9 RMS(Cart)= 0.00000397 RMS(Int)= 0.00189153 Iteration 10 RMS(Cart)= 0.00000396 RMS(Int)= 0.00188922 Iteration 11 RMS(Cart)= 0.00000395 RMS(Int)= 0.00188692 Iteration 12 RMS(Cart)= 0.00000394 RMS(Int)= 0.00188463 Iteration 13 RMS(Cart)= 0.00000393 RMS(Int)= 0.00188234 Iteration 14 RMS(Cart)= 0.00000392 RMS(Int)= 0.00188006 Iteration 15 RMS(Cart)= 0.00000391 RMS(Int)= 0.00187778 Iteration 16 RMS(Cart)= 0.00000390 RMS(Int)= 0.00187551 Iteration 17 RMS(Cart)= 0.00000389 RMS(Int)= 0.00187324 Iteration 18 RMS(Cart)= 0.00000388 RMS(Int)= 0.00187098 Iteration 19 RMS(Cart)= 0.00000387 RMS(Int)= 0.00186872 Iteration 20 RMS(Cart)= 0.00000386 RMS(Int)= 0.00186647 Iteration 21 RMS(Cart)= 0.00000385 RMS(Int)= 0.00186423 Iteration 22 RMS(Cart)= 0.00000385 RMS(Int)= 0.00186199 Iteration 23 RMS(Cart)= 0.00000384 RMS(Int)= 0.00185975 Iteration 24 RMS(Cart)= 0.00000383 RMS(Int)= 0.00185752 Iteration 25 RMS(Cart)= 0.00000382 RMS(Int)= 0.00185530 Iteration 26 RMS(Cart)= 0.00000381 RMS(Int)= 0.00185308 Iteration 27 RMS(Cart)= 0.00000380 RMS(Int)= 0.00185087 Iteration 28 RMS(Cart)= 0.00000379 RMS(Int)= 0.00184866 Iteration 29 RMS(Cart)= 0.00000378 RMS(Int)= 0.00184646 Iteration 30 RMS(Cart)= 0.00000377 RMS(Int)= 0.00184427 Iteration 31 RMS(Cart)= 0.00000376 RMS(Int)= 0.00184207 Iteration 32 RMS(Cart)= 0.00000375 RMS(Int)= 0.00183989 Iteration 33 RMS(Cart)= 0.00000374 RMS(Int)= 0.00183771 Iteration 34 RMS(Cart)= 0.00000374 RMS(Int)= 0.00183553 Iteration 35 RMS(Cart)= 0.00000373 RMS(Int)= 0.00183336 Iteration 36 RMS(Cart)= 0.00000372 RMS(Int)= 0.00183120 Iteration 37 RMS(Cart)= 0.00000371 RMS(Int)= 0.00182904 Iteration 38 RMS(Cart)= 0.00000370 RMS(Int)= 0.00182688 Iteration 39 RMS(Cart)= 0.00000369 RMS(Int)= 0.00182473 Iteration 40 RMS(Cart)= 0.00000368 RMS(Int)= 0.00182259 Iteration 41 RMS(Cart)= 0.00000367 RMS(Int)= 0.00182045 Iteration 42 RMS(Cart)= 0.00000367 RMS(Int)= 0.00181831 Iteration 43 RMS(Cart)= 0.00000366 RMS(Int)= 0.00181618 Iteration 44 RMS(Cart)= 0.00000365 RMS(Int)= 0.00181406 Iteration 45 RMS(Cart)= 0.00000364 RMS(Int)= 0.00181194 Iteration 46 RMS(Cart)= 0.00000363 RMS(Int)= 0.00180983 Iteration 47 RMS(Cart)= 0.00000362 RMS(Int)= 0.00180772 Iteration 48 RMS(Cart)= 0.00000361 RMS(Int)= 0.00180561 Iteration 49 RMS(Cart)= 0.00000361 RMS(Int)= 0.00180351 Iteration 50 RMS(Cart)= 0.00000360 RMS(Int)= 0.00180142 Iteration 51 RMS(Cart)= 0.00000359 RMS(Int)= 0.00179933 Iteration 52 RMS(Cart)= 0.00000358 RMS(Int)= 0.00179724 Iteration 53 RMS(Cart)= 0.00000357 RMS(Int)= 0.00179516 Iteration 54 RMS(Cart)= 0.00000356 RMS(Int)= 0.00179309 Iteration 55 RMS(Cart)= 0.00000355 RMS(Int)= 0.00179102 Iteration 56 RMS(Cart)= 0.00000355 RMS(Int)= 0.00178895 Iteration 57 RMS(Cart)= 0.00000354 RMS(Int)= 0.00178689 Iteration 58 RMS(Cart)= 0.00000353 RMS(Int)= 0.00178483 Iteration 59 RMS(Cart)= 0.00000352 RMS(Int)= 0.00178278 Iteration 60 RMS(Cart)= 0.00000351 RMS(Int)= 0.00178074 Iteration 61 RMS(Cart)= 0.00000351 RMS(Int)= 0.00177869 Iteration 62 RMS(Cart)= 0.00000350 RMS(Int)= 0.00177666 Iteration 63 RMS(Cart)= 0.00000349 RMS(Int)= 0.00177463 Iteration 64 RMS(Cart)= 0.00000348 RMS(Int)= 0.00177260 Iteration 65 RMS(Cart)= 0.00000347 RMS(Int)= 0.00177057 Iteration 66 RMS(Cart)= 0.00000347 RMS(Int)= 0.00176856 Iteration 67 RMS(Cart)= 0.00000346 RMS(Int)= 0.00176654 Iteration 68 RMS(Cart)= 0.00000345 RMS(Int)= 0.00176453 Iteration 69 RMS(Cart)= 0.00000344 RMS(Int)= 0.00176253 Iteration 70 RMS(Cart)= 0.00000343 RMS(Int)= 0.00176053 Iteration 71 RMS(Cart)= 0.00000343 RMS(Int)= 0.00175853 Iteration 72 RMS(Cart)= 0.00000342 RMS(Int)= 0.00175654 Iteration 73 RMS(Cart)= 0.00000341 RMS(Int)= 0.00175456 Iteration 74 RMS(Cart)= 0.00000340 RMS(Int)= 0.00175258 Iteration 75 RMS(Cart)= 0.00000339 RMS(Int)= 0.00175060 Iteration 76 RMS(Cart)= 0.00000339 RMS(Int)= 0.00174863 Iteration 77 RMS(Cart)= 0.00000338 RMS(Int)= 0.00174666 Iteration 78 RMS(Cart)= 0.00000337 RMS(Int)= 0.00174469 Iteration 79 RMS(Cart)= 0.00000336 RMS(Int)= 0.00174273 Iteration 80 RMS(Cart)= 0.00000336 RMS(Int)= 0.00174078 Iteration 81 RMS(Cart)= 0.00000335 RMS(Int)= 0.00173883 Iteration 82 RMS(Cart)= 0.00000334 RMS(Int)= 0.00173688 Iteration 83 RMS(Cart)= 0.00000333 RMS(Int)= 0.00173494 Iteration 84 RMS(Cart)= 0.00000333 RMS(Int)= 0.00173300 Iteration 85 RMS(Cart)= 0.00000332 RMS(Int)= 0.00173107 Iteration 86 RMS(Cart)= 0.00000331 RMS(Int)= 0.00172914 Iteration 87 RMS(Cart)= 0.00000330 RMS(Int)= 0.00172722 Iteration 88 RMS(Cart)= 0.00000330 RMS(Int)= 0.00172530 Iteration 89 RMS(Cart)= 0.00000329 RMS(Int)= 0.00172338 Iteration 90 RMS(Cart)= 0.00000328 RMS(Int)= 0.00172147 Iteration 91 RMS(Cart)= 0.00000327 RMS(Int)= 0.00171956 Iteration 92 RMS(Cart)= 0.00000327 RMS(Int)= 0.00171766 Iteration 93 RMS(Cart)= 0.00000326 RMS(Int)= 0.00171576 Iteration 94 RMS(Cart)= 0.00000325 RMS(Int)= 0.00171387 Iteration 95 RMS(Cart)= 0.00000325 RMS(Int)= 0.00171198 Iteration 96 RMS(Cart)= 0.00000324 RMS(Int)= 0.00171009 Iteration 97 RMS(Cart)= 0.00000323 RMS(Int)= 0.00170821 Iteration 98 RMS(Cart)= 0.00000322 RMS(Int)= 0.00170633 Iteration 99 RMS(Cart)= 0.00000322 RMS(Int)= 0.00170446 Iteration100 RMS(Cart)= 0.00000321 RMS(Int)= 0.00170259 New curvilinear step not converged. ITry= 9 IFail=1 DXMaxC= 2.79D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00113410 RMS(Int)= 0.00037805 Iteration 2 RMS(Cart)= 0.00068299 RMS(Int)= 0.00002307 Iteration 3 RMS(Cart)= 0.00000531 RMS(Int)= 0.00000024 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ITry=10 IFail=0 DXMaxC= 7.05D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75991 0.00076 0.00000 -0.00015 -0.00001 2.75989 R2 2.72563 -0.00004 0.00000 0.00004 0.00000 2.72563 R3 4.53534 0.03282 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01344 0.00000 0.00000 0.00000 4.63088 R5 2.05596 -0.00002 0.00000 -0.00003 0.00000 2.05596 R6 2.74506 0.00011 0.00000 0.00014 0.00001 2.74507 R7 2.56383 -0.00017 0.00000 0.00009 0.00001 2.56383 R8 2.05351 -0.00002 0.00000 -0.00010 -0.00001 2.05350 R9 2.55339 0.00020 0.00000 0.00005 0.00000 2.55339 R10 2.53730 -0.00015 0.00000 -0.00023 -0.00002 2.53728 R11 2.81050 0.00023 0.00000 0.00014 0.00001 2.81052 R12 2.78804 0.00012 0.00000 0.00038 0.00004 2.78808 R13 2.04030 -0.00002 0.00000 0.00007 0.00001 2.04031 R14 2.04084 -0.00001 0.00000 -0.00006 -0.00001 2.04083 R15 2.53644 -0.00010 0.00000 -0.00007 -0.00001 2.53643 R16 2.79627 0.00015 0.00000 0.00012 0.00001 2.79628 R17 2.03659 0.00002 0.00000 -0.00003 0.00000 2.03659 R18 2.04072 0.00000 0.00000 0.00006 0.00001 2.04073 R19 2.07025 -0.00002 0.00000 -0.00005 0.00000 2.07024 R20 2.06359 -0.00001 0.00000 -0.00008 -0.00001 2.06358 A1 1.88691 0.00352 0.00000 -0.00007 -0.00001 1.88690 A2 1.25469 -0.00352 0.00000 0.00007 0.00001 1.25469 A3 3.14149 0.00021 0.00000 0.00070 0.00007 3.14156 A4 2.49290 0.00216 0.00000 -0.00100 -0.00010 2.49280 A5 2.05873 0.00005 0.00000 -0.00004 0.00000 2.05872 A6 2.13365 0.00019 0.00000 -0.00002 0.00000 2.13365 A7 2.08650 -0.00023 0.00000 0.00002 0.00000 2.08650 A8 2.06135 0.00000 0.00000 -0.00012 -0.00001 2.06134 A9 2.08562 0.00019 0.00000 -0.00002 0.00000 2.08562 A10 2.13234 -0.00015 0.00000 0.00019 0.00002 2.13236 A11 2.14773 0.00007 0.00000 0.00030 0.00003 2.14776 A12 2.10650 0.00007 0.00000 -0.00073 -0.00007 2.10643 A13 2.02890 -0.00013 0.00000 0.00051 0.00005 2.02895 A14 2.15941 -0.00002 0.00000 -0.00027 -0.00003 2.15938 A15 2.15211 0.00001 0.00000 0.00019 0.00002 2.15213 A16 1.97162 0.00002 0.00000 0.00008 0.00001 1.97163 A17 2.15614 -0.00018 0.00000 -0.00080 -0.00008 2.15606 A18 2.02099 0.00002 0.00000 0.00063 0.00006 2.02105 A19 2.10582 0.00015 0.00000 0.00018 0.00002 2.10584 A20 2.16220 0.00004 0.00000 0.00033 0.00003 2.16223 A21 2.15362 -0.00004 0.00000 -0.00030 -0.00003 2.15359 A22 1.96723 0.00001 0.00000 -0.00001 0.00000 1.96723 A23 1.77448 -0.00106 0.00000 -0.00743 -0.00074 1.77374 A24 1.63979 -0.00075 0.00000 0.00522 0.00052 1.64031 A25 1.56397 0.00125 0.00000 0.00198 0.00020 1.56417 A26 2.13044 0.00030 0.00000 0.00075 0.00008 2.13052 A27 2.09472 -0.00003 0.00000 0.00004 0.00000 2.09473 A28 2.01486 -0.00007 0.00000 -0.00061 -0.00006 2.01480 A29 1.43732 0.00127 0.00000 -0.00156 -0.00016 1.43716 A30 1.29416 0.00145 0.00000 0.00571 0.00057 1.29473 A31 2.05557 -0.00221 0.00000 -0.00337 -0.00034 2.05523 A32 2.15083 -0.00005 0.00000 -0.00083 -0.00008 2.15075 A33 2.10926 0.00000 0.00000 0.00080 0.00008 2.10934 A34 2.02185 0.00000 0.00000 -0.00005 0.00000 2.02184 D1 3.07550 -0.00017 0.00000 -0.02733 -0.00273 3.07276 D2 -0.06620 0.00006 0.00000 -0.02659 -0.00266 -0.06886 D3 1.08184 -0.00010 0.00000 0.01462 0.00146 1.08330 D4 -1.08052 0.00005 0.00000 0.01394 0.00139 -1.07913 D5 -3.09601 0.00004 0.00000 0.01427 0.00143 -3.09458 D6 2.65977 -0.00010 0.00000 0.02194 0.00219 2.66197 D7 0.49741 0.00005 0.00000 0.02126 0.00213 0.49954 D8 -1.51807 0.00005 0.00000 0.02159 0.00216 -1.51591 D9 -0.96169 0.00052 0.00000 0.02585 0.00258 -0.95911 D10 1.26890 -0.00070 0.00000 0.02343 0.00234 1.27124 D11 -3.07242 0.00018 0.00000 0.02631 0.00263 -3.06979 D12 -0.03544 0.00076 0.00000 -0.00610 -0.00061 -0.03605 D13 -3.08474 0.00030 0.00000 -0.00676 -0.00068 -3.08541 D14 3.00884 0.00081 0.00000 -0.00662 -0.00066 3.00817 D15 -0.04047 0.00035 0.00000 -0.00728 -0.00073 -0.04119 D16 1.57902 0.00115 0.00000 -0.00081 -0.00008 1.57894 D17 -2.91928 -0.00040 0.00000 0.00078 0.00008 -2.91920 D18 -0.10330 0.00031 0.00000 0.00132 0.00013 -0.10317 D19 -1.46091 0.00110 0.00000 -0.00027 -0.00003 -1.46094 D20 0.32398 -0.00045 0.00000 0.00132 0.00013 0.32411 D21 3.13995 0.00027 0.00000 0.00187 0.00019 3.14014 D22 0.93717 0.00257 0.00000 0.00443 0.00044 0.93761 D23 -0.20300 -0.00030 0.00000 -0.00201 -0.00020 -0.20320 D24 2.99440 0.00074 0.00000 -0.00035 -0.00003 2.99437 D25 -2.10823 0.00208 0.00000 0.00376 0.00038 -2.10786 D26 3.03478 -0.00079 0.00000 -0.00267 -0.00027 3.03452 D27 -0.05100 0.00025 0.00000 -0.00101 -0.00010 -0.05110 D28 -0.00703 0.00020 0.00000 0.00355 0.00036 -0.00668 D29 3.12414 0.00021 0.00000 0.00332 0.00033 3.12448 D30 -3.13724 -0.00021 0.00000 -0.00552 -0.00055 -3.13779 D31 -0.00607 -0.00021 0.00000 -0.00575 -0.00058 -0.00664 D32 0.14327 -0.00080 0.00000 -0.03084 -0.00308 0.14019 D33 -3.02151 -0.00089 0.00000 -0.02980 -0.00298 -3.02449 D34 -3.00923 -0.00040 0.00000 -0.02214 -0.00221 -3.01145 D35 0.10917 -0.00049 0.00000 -0.02110 -0.00211 0.10706 D36 2.07720 -0.00212 0.00000 0.02203 0.00220 2.07941 D37 -2.99428 0.00076 0.00000 0.02504 0.00250 -2.99177 D38 0.09408 -0.00024 0.00000 0.02348 0.00235 0.09643 D39 -1.05375 -0.00251 0.00000 0.01355 0.00136 -1.05240 D40 0.15795 0.00037 0.00000 0.01655 0.00166 0.15961 D41 -3.03687 -0.00063 0.00000 0.01500 0.00150 -3.03537 D42 3.13546 -0.00008 0.00000 -0.00217 -0.00022 3.13524 D43 0.01288 -0.00008 0.00000 -0.00279 -0.00028 0.01261 D44 0.01814 0.00001 0.00000 -0.00326 -0.00033 0.01781 D45 -3.10444 0.00002 0.00000 -0.00389 -0.00039 -3.10483 D46 1.50539 -0.00122 0.00000 0.00806 0.00081 1.50620 D47 -0.35186 0.00049 0.00000 0.01332 0.00133 -0.35053 D48 3.10149 -0.00020 0.00000 0.01270 0.00127 3.10276 D49 -1.65867 -0.00131 0.00000 0.00906 0.00091 -1.65777 D50 2.76726 0.00040 0.00000 0.01432 0.00143 2.76869 D51 -0.06258 -0.00029 0.00000 0.01369 0.00137 -0.06121 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.007053 0.001800 NO RMS Displacement 0.001822 0.001200 NO Predicted change in Energy=-1.560166D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.941376 0.123753 -0.218691 2 8 0 0.755838 -0.425635 -0.871113 3 8 0 2.989277 0.225182 -1.204573 4 6 0 -0.028296 -1.382533 1.444070 5 1 0 0.501649 -2.049628 2.120689 6 6 0 -0.912303 -1.976272 0.456074 7 1 0 -0.978744 -3.060095 0.414161 8 6 0 -1.570298 0.289010 -0.333163 9 6 0 -2.343550 1.018659 -1.153195 10 1 0 -2.404045 2.096102 -1.118927 11 1 0 -2.964140 0.586069 -1.923941 12 6 0 -0.701599 0.892060 0.712609 13 6 0 -0.726085 2.194404 1.036432 14 1 0 -0.103331 2.636302 1.796944 15 1 0 -1.387540 2.910160 0.571278 16 6 0 0.197685 -0.044948 1.421762 17 1 0 0.861894 0.411135 2.164047 18 6 0 -1.535268 -1.181933 -0.442076 19 1 0 -2.093885 -1.610897 -1.276583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.460473 0.000000 3 O 1.442342 2.350108 0.000000 4 C 2.985512 2.624994 4.325022 0.000000 5 H 3.502727 3.413626 4.735021 1.087966 0.000000 6 C 3.606785 2.636019 4.777707 1.452629 2.185311 7 H 4.366290 3.406037 5.399865 2.185928 2.474842 8 C 3.517423 2.492191 4.642537 2.886240 3.972855 9 C 4.476019 3.431001 5.391780 4.227518 5.312990 10 H 4.856260 4.050362 5.709255 4.930926 6.010428 11 H 5.213990 3.996277 6.007570 4.882425 5.942863 12 C 2.905672 2.523613 4.212230 2.482367 3.476208 13 C 3.602537 3.563626 4.764856 3.667091 4.549149 14 H 3.815299 4.151164 4.938302 4.034994 4.735900 15 H 4.412458 4.219252 5.433165 4.586558 5.528942 16 C 2.400000 2.390341 3.842342 1.356723 2.144675 17 H 2.631598 3.150179 3.988476 2.127922 2.487370 18 C 3.720453 2.450556 4.799259 2.422551 3.386693 19 H 4.517906 3.112904 5.405082 3.423559 4.297759 6 7 8 9 10 6 C 0.000000 7 H 1.086667 0.000000 8 C 2.487439 3.482088 0.000000 9 C 3.688879 4.577722 1.342669 0.000000 10 H 4.614125 5.564909 2.139659 1.079684 0.000000 11 H 4.054639 4.764770 2.135794 1.079960 1.800543 12 C 2.887479 3.973086 1.487261 2.488625 2.775349 13 C 4.214977 5.297247 2.493795 2.965306 2.733273 14 H 4.871160 5.926835 3.492724 4.042112 3.753319 15 H 4.910838 5.986296 2.778820 2.732314 2.133721 16 C 2.427887 3.389743 2.513375 3.770881 4.219976 17 H 3.429965 4.301104 3.488055 4.652747 4.927818 18 C 1.351197 2.137839 1.475386 2.449820 3.458094 19 H 2.128787 2.490448 2.184910 2.644262 3.723291 11 12 13 14 15 11 H 0.000000 12 C 3.487709 0.000000 13 C 4.044680 1.342222 0.000000 14 H 5.121783 2.139179 1.077717 0.000000 15 H 3.756752 2.136168 1.079905 1.796231 0.000000 16 C 4.646402 1.479728 2.452862 2.724055 3.459613 17 H 5.601855 2.186886 2.640690 2.453118 3.720482 18 C 2.713564 2.515900 3.773648 4.652158 4.218286 19 H 2.450118 3.487139 4.658458 5.607813 4.934923 16 17 18 19 16 C 0.000000 17 H 1.095524 0.000000 18 C 2.787428 3.882799 0.000000 19 H 3.870988 4.966203 1.092000 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 1.867858 0.233622 -0.043830 2 8 0 0.780300 -0.290654 -0.865619 3 8 0 2.989773 0.509027 -0.907432 4 6 0 -0.142823 -1.564436 1.235789 5 1 0 0.366108 -2.282084 1.875821 6 6 0 -0.898457 -2.075944 0.105520 7 1 0 -0.893752 -3.148286 -0.070275 8 6 0 -1.623769 0.232985 -0.469045 9 6 0 -2.365917 1.017947 -1.266422 10 1 0 -2.495761 2.078456 -1.110923 11 1 0 -2.888653 0.652744 -2.138022 12 6 0 -0.888992 0.745815 0.717990 13 6 0 -1.022313 1.995329 1.189691 14 1 0 -0.497106 2.371130 2.052481 15 1 0 -1.683526 2.728433 0.752024 16 6 0 0.001008 -0.224569 1.393157 17 1 0 0.568150 0.169647 2.243520 18 6 0 -1.488347 -1.209593 -0.747240 19 1 0 -1.944109 -1.560188 -1.675587 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4447583 0.8639089 0.7725716 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8725198785 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000691 -0.000216 -0.000394 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.334895538190E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-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 0.000992230 -0.012324457 -0.053274780 2 8 0.010162196 0.003211729 -0.001812674 3 8 0.015761114 0.009192906 0.017758300 4 6 -0.000015007 -0.000025047 0.000011432 5 1 -0.000037879 0.000010561 0.000009371 6 6 0.000015055 -0.000008896 -0.000067202 7 1 0.000023724 0.000020964 -0.000010267 8 6 0.000119687 0.000263977 -0.000352047 9 6 -0.000116239 -0.000073081 0.000208483 10 1 0.000007316 -0.000015663 0.000018063 11 1 0.000004525 -0.000001355 0.000008756 12 6 -0.000117821 0.000121950 0.000263878 13 6 -0.000083001 -0.000072482 -0.000080177 14 1 -0.000018952 0.000014803 0.000039994 15 1 0.000013990 -0.000012077 -0.000032835 16 6 -0.016643910 0.003091765 0.035427698 17 1 -0.000035766 -0.000003502 0.000004570 18 6 -0.010063017 -0.003419414 0.001902611 19 1 0.000031757 0.000027319 -0.000023175 ------------------------------------------------------------------- Cartesian Forces: Max 0.053274780 RMS 0.009746714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032819208 RMS 0.003566074 Search for a saddle point. Step number 74 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 70 71 72 73 74 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 0 Eigenvalues --- -0.03693 0.00097 0.00160 0.01148 0.01180 Eigenvalues --- 0.01719 0.01865 0.01954 0.02081 0.02151 Eigenvalues --- 0.02460 0.02776 0.03975 0.04462 0.04556 Eigenvalues --- 0.05420 0.06320 0.07386 0.08024 0.08563 Eigenvalues --- 0.08612 0.09949 0.10395 0.10695 0.10804 Eigenvalues --- 0.10910 0.11119 0.12979 0.15190 0.16063 Eigenvalues --- 0.17766 0.26044 0.26217 0.26846 0.26890 Eigenvalues --- 0.26955 0.27734 0.27938 0.28035 0.35149 Eigenvalues --- 0.36485 0.38591 0.40784 0.46443 0.52930 Eigenvalues --- 0.60452 0.66143 0.75387 0.767511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D7 A3 D8 1 0.49209 0.42647 0.42168 -0.41000 0.40945 D11 D9 A4 D10 A1 1 -0.09321 -0.08690 0.06985 -0.06658 0.06614 RFO step: Lambda0=4.581055252D-07 Lambda=-1.53833273D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00171732 RMS(Int)= 0.00846020 Iteration 2 RMS(Cart)= 0.00003913 RMS(Int)= 0.00843894 Iteration 3 RMS(Cart)= 0.00003795 RMS(Int)= 0.00841832 Iteration 4 RMS(Cart)= 0.00003701 RMS(Int)= 0.00839821 Iteration 5 RMS(Cart)= 0.00003623 RMS(Int)= 0.00837853 Iteration 6 RMS(Cart)= 0.00003558 RMS(Int)= 0.00835920 Iteration 7 RMS(Cart)= 0.00003500 RMS(Int)= 0.00834019 Iteration 8 RMS(Cart)= 0.00003450 RMS(Int)= 0.00832145 Iteration 9 RMS(Cart)= 0.00003406 RMS(Int)= 0.00830295 Iteration 10 RMS(Cart)= 0.00003367 RMS(Int)= 0.00828466 Iteration 11 RMS(Cart)= 0.00003331 RMS(Int)= 0.00826657 Iteration 12 RMS(Cart)= 0.00003298 RMS(Int)= 0.00824865 Iteration 13 RMS(Cart)= 0.00003267 RMS(Int)= 0.00823091 Iteration 14 RMS(Cart)= 0.00003239 RMS(Int)= 0.00821332 Iteration 15 RMS(Cart)= 0.00003212 RMS(Int)= 0.00819588 Iteration 16 RMS(Cart)= 0.00003202 RMS(Int)= 0.00817849 Iteration 17 RMS(Cart)= 0.00003193 RMS(Int)= 0.00816115 Iteration 18 RMS(Cart)= 0.00003184 RMS(Int)= 0.00814385 Iteration 19 RMS(Cart)= 0.00003176 RMS(Int)= 0.00812661 Iteration 20 RMS(Cart)= 0.00003168 RMS(Int)= 0.00810940 Iteration 21 RMS(Cart)= 0.00003159 RMS(Int)= 0.00809225 Iteration 22 RMS(Cart)= 0.00003151 RMS(Int)= 0.00807514 Iteration 23 RMS(Cart)= 0.00003147 RMS(Int)= 0.00805805 Iteration 24 RMS(Cart)= 0.00003145 RMS(Int)= 0.00804097 Iteration 25 RMS(Cart)= 0.00003143 RMS(Int)= 0.00802391 Iteration 26 RMS(Cart)= 0.00003141 RMS(Int)= 0.00800686 Iteration 27 RMS(Cart)= 0.00003141 RMS(Int)= 0.00798980 Iteration 28 RMS(Cart)= 0.00003142 RMS(Int)= 0.00797275 Iteration 29 RMS(Cart)= 0.00003144 RMS(Int)= 0.00795568 Iteration 30 RMS(Cart)= 0.00003147 RMS(Int)= 0.00793860 Iteration 31 RMS(Cart)= 0.00003151 RMS(Int)= 0.00792149 Iteration 32 RMS(Cart)= 0.00003157 RMS(Int)= 0.00790435 Iteration 33 RMS(Cart)= 0.00003165 RMS(Int)= 0.00788717 Iteration 34 RMS(Cart)= 0.00003174 RMS(Int)= 0.00786994 Iteration 35 RMS(Cart)= 0.00003186 RMS(Int)= 0.00785265 Iteration 36 RMS(Cart)= 0.00003201 RMS(Int)= 0.00783527 Iteration 37 RMS(Cart)= 0.00003218 RMS(Int)= 0.00781781 Iteration 38 RMS(Cart)= 0.00003239 RMS(Int)= 0.00780023 Iteration 39 RMS(Cart)= 0.00003264 RMS(Int)= 0.00778251 Iteration 40 RMS(Cart)= 0.00003293 RMS(Int)= 0.00776464 Iteration 41 RMS(Cart)= 0.00003328 RMS(Int)= 0.00774658 Iteration 42 RMS(Cart)= 0.00003386 RMS(Int)= 0.00772820 Iteration 43 RMS(Cart)= 0.00003457 RMS(Int)= 0.00770944 Iteration 44 RMS(Cart)= 0.00003547 RMS(Int)= 0.00769019 Iteration 45 RMS(Cart)= 0.00003659 RMS(Int)= 0.00767034 Iteration 46 RMS(Cart)= 0.00003805 RMS(Int)= 0.00764969 Iteration 47 RMS(Cart)= 0.00004002 RMS(Int)= 0.00762798 Iteration 48 RMS(Cart)= 0.00004762 RMS(Int)= 0.00760213 Iteration 49 RMS(Cart)= 0.00006375 RMS(Int)= 0.00756753 Iteration 50 RMS(Cart)= 0.00010116 RMS(Int)= 0.00751263 Iteration 51 RMS(Cart)= 0.00019510 RMS(Int)= 0.00740668 Iteration 52 RMS(Cart)= 0.00046339 RMS(Int)= 0.00715469 Iteration 53 RMS(Cart)= 0.00134682 RMS(Int)= 0.00641934 Iteration 54 RMS(Cart)= 0.00815809 RMS(Int)= 0.00276296 Iteration 55 RMS(Cart)= 0.00001420 RMS(Int)= 0.00275262 Iteration 56 RMS(Cart)= 0.00001346 RMS(Int)= 0.00274275 Iteration 57 RMS(Cart)= 0.00001323 RMS(Int)= 0.00273301 Iteration 58 RMS(Cart)= 0.00001306 RMS(Int)= 0.00272337 Iteration 59 RMS(Cart)= 0.00001290 RMS(Int)= 0.00271383 Iteration 60 RMS(Cart)= 0.00001275 RMS(Int)= 0.00270437 Iteration 61 RMS(Cart)= 0.00001261 RMS(Int)= 0.00269499 Iteration 62 RMS(Cart)= 0.00001247 RMS(Int)= 0.00268570 Iteration 63 RMS(Cart)= 0.00001234 RMS(Int)= 0.00267649 Iteration 64 RMS(Cart)= 0.00001221 RMS(Int)= 0.00266736 Iteration 65 RMS(Cart)= 0.00001209 RMS(Int)= 0.00265831 Iteration 66 RMS(Cart)= 0.00001197 RMS(Int)= 0.00264932 Iteration 67 RMS(Cart)= 0.00001186 RMS(Int)= 0.00264041 Iteration 68 RMS(Cart)= 0.00001175 RMS(Int)= 0.00263157 Iteration 69 RMS(Cart)= 0.00001165 RMS(Int)= 0.00262280 Iteration 70 RMS(Cart)= 0.00001155 RMS(Int)= 0.00261410 Iteration 71 RMS(Cart)= 0.00001145 RMS(Int)= 0.00260546 Iteration 72 RMS(Cart)= 0.00001136 RMS(Int)= 0.00259689 Iteration 73 RMS(Cart)= 0.00001127 RMS(Int)= 0.00258837 Iteration 74 RMS(Cart)= 0.00001118 RMS(Int)= 0.00257992 Iteration 75 RMS(Cart)= 0.00001110 RMS(Int)= 0.00257153 Iteration 76 RMS(Cart)= 0.00001101 RMS(Int)= 0.00256320 Iteration 77 RMS(Cart)= 0.00001093 RMS(Int)= 0.00255493 Iteration 78 RMS(Cart)= 0.00001086 RMS(Int)= 0.00254672 Iteration 79 RMS(Cart)= 0.00001078 RMS(Int)= 0.00253856 Iteration 80 RMS(Cart)= 0.00001071 RMS(Int)= 0.00253045 Iteration 81 RMS(Cart)= 0.00001064 RMS(Int)= 0.00252240 Iteration 82 RMS(Cart)= 0.00001057 RMS(Int)= 0.00251441 Iteration 83 RMS(Cart)= 0.00001050 RMS(Int)= 0.00250646 Iteration 84 RMS(Cart)= 0.00001043 RMS(Int)= 0.00249857 Iteration 85 RMS(Cart)= 0.00001037 RMS(Int)= 0.00249073 Iteration 86 RMS(Cart)= 0.00001031 RMS(Int)= 0.00248294 Iteration 87 RMS(Cart)= 0.00001024 RMS(Int)= 0.00247520 Iteration 88 RMS(Cart)= 0.00001018 RMS(Int)= 0.00246750 Iteration 89 RMS(Cart)= 0.00001012 RMS(Int)= 0.00245986 Iteration 90 RMS(Cart)= 0.00001006 RMS(Int)= 0.00245226 Iteration 91 RMS(Cart)= 0.00001000 RMS(Int)= 0.00244472 Iteration 92 RMS(Cart)= 0.00000995 RMS(Int)= 0.00243722 Iteration 93 RMS(Cart)= 0.00000989 RMS(Int)= 0.00242976 Iteration 94 RMS(Cart)= 0.00000983 RMS(Int)= 0.00242235 Iteration 95 RMS(Cart)= 0.00000978 RMS(Int)= 0.00241499 Iteration 96 RMS(Cart)= 0.00000972 RMS(Int)= 0.00240767 Iteration 97 RMS(Cart)= 0.00000967 RMS(Int)= 0.00240039 Iteration 98 RMS(Cart)= 0.00000962 RMS(Int)= 0.00239316 Iteration 99 RMS(Cart)= 0.00000956 RMS(Int)= 0.00238597 Iteration100 RMS(Cart)= 0.00000951 RMS(Int)= 0.00237883 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 5.48D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00154525 RMS(Int)= 0.00793227 Iteration 2 RMS(Cart)= 0.00006605 RMS(Int)= 0.00789486 Iteration 3 RMS(Cart)= 0.00006412 RMS(Int)= 0.00785841 Iteration 4 RMS(Cart)= 0.00006356 RMS(Int)= 0.00782231 Iteration 5 RMS(Cart)= 0.00006333 RMS(Int)= 0.00778642 Iteration 6 RMS(Cart)= 0.00006384 RMS(Int)= 0.00775023 Iteration 7 RMS(Cart)= 0.00006252 RMS(Int)= 0.00771480 Iteration 8 RMS(Cart)= 0.00006156 RMS(Int)= 0.00767989 Iteration 9 RMS(Cart)= 0.00006098 RMS(Int)= 0.00764531 Iteration 10 RMS(Cart)= 0.00006042 RMS(Int)= 0.00761104 Iteration 11 RMS(Cart)= 0.00005986 RMS(Int)= 0.00757709 Iteration 12 RMS(Cart)= 0.00005931 RMS(Int)= 0.00754346 Iteration 13 RMS(Cart)= 0.00005877 RMS(Int)= 0.00751013 Iteration 14 RMS(Cart)= 0.00005823 RMS(Int)= 0.00747711 Iteration 15 RMS(Cart)= 0.00005770 RMS(Int)= 0.00744438 Iteration 16 RMS(Cart)= 0.00005718 RMS(Int)= 0.00741195 Iteration 17 RMS(Cart)= 0.00005667 RMS(Int)= 0.00737980 Iteration 18 RMS(Cart)= 0.00005616 RMS(Int)= 0.00734795 Iteration 19 RMS(Cart)= 0.00005566 RMS(Int)= 0.00731637 Iteration 20 RMS(Cart)= 0.00005517 RMS(Int)= 0.00728508 Iteration 21 RMS(Cart)= 0.00005468 RMS(Int)= 0.00725405 Iteration 22 RMS(Cart)= 0.00005419 RMS(Int)= 0.00722331 Iteration 23 RMS(Cart)= 0.00005373 RMS(Int)= 0.00719282 Iteration 24 RMS(Cart)= 0.00005326 RMS(Int)= 0.00716260 Iteration 25 RMS(Cart)= 0.00005279 RMS(Int)= 0.00713263 Iteration 26 RMS(Cart)= 0.00005233 RMS(Int)= 0.00710292 Iteration 27 RMS(Cart)= 0.00005188 RMS(Int)= 0.00707346 Iteration 28 RMS(Cart)= 0.00005143 RMS(Int)= 0.00704425 Iteration 29 RMS(Cart)= 0.00005091 RMS(Int)= 0.00701533 Iteration 30 RMS(Cart)= 0.00005051 RMS(Int)= 0.00698662 Iteration 31 RMS(Cart)= 0.00005219 RMS(Int)= 0.00695714 Iteration 32 RMS(Cart)= 0.00004963 RMS(Int)= 0.00692891 Iteration 33 RMS(Cart)= 0.00004921 RMS(Int)= 0.00690092 Iteration 34 RMS(Cart)= 0.00004879 RMS(Int)= 0.00687317 Iteration 35 RMS(Cart)= 0.00004838 RMS(Int)= 0.00684564 Iteration 36 RMS(Cart)= 0.00004797 RMS(Int)= 0.00681835 Iteration 37 RMS(Cart)= 0.00004757 RMS(Int)= 0.00679129 Iteration 38 RMS(Cart)= 0.00004717 RMS(Int)= 0.00676449 Iteration 39 RMS(Cart)= 0.00004678 RMS(Int)= 0.00673793 Iteration 40 RMS(Cart)= 0.00004640 RMS(Int)= 0.00671165 Iteration 41 RMS(Cart)= 0.00004605 RMS(Int)= 0.00668562 Iteration 42 RMS(Cart)= 0.01177063 RMS(Int)= 0.00176446 Iteration 43 RMS(Cart)= 0.00000002 RMS(Int)= 0.00175847 SLEqS3 Cycle: 571 Max:0.255303E-03 RMS:0.649076E-04 Conv:0.327001E-09 SLEqS3 Cycle: 571 Max:0.472057E-04 RMS:0.832528E-05 Conv:0.327001E-09 Iteration 1 RMS(Cart)= 0.00003199 RMS(Int)= 0.00002616 SLEqS3 Cycle: 571 Max:0.156526E-04 RMS:0.391398E-05 Conv:0.155320E-09 SLEqS3 Cycle: 571 Max:0.216783E-04 RMS:0.378486E-05 Conv:0.155320E-09 Iteration 2 RMS(Cart)= 0.00002038 RMS(Int)= 0.00002524 SLEqS3 Cycle: 571 Max:0.618935E-05 RMS:0.105034E-05 Conv:0.472833E-10 SLEqS3 Cycle: 571 Max:0.613988E-05 RMS:0.104540E-05 Conv:0.472833E-10 Iteration 3 RMS(Cart)= 0.00000706 RMS(Int)= 0.00002674 SLEqS3 Cycle: 571 Max:0.132742E-05 RMS:0.221843E-06 Conv:0.110981E-10 SLEqS3 Cycle: 571 Max:0.131575E-05 RMS:0.222360E-06 Conv:0.110981E-10 Iteration 4 RMS(Cart)= 0.00000174 RMS(Int)= 0.00002720 SLEqS3 Cycle: 571 Max:0.297611E-06 RMS:0.498955E-07 Conv:0.267145E-11 SLEqS3 Cycle: 571 Max:0.295822E-06 RMS:0.500352E-07 Conv:0.267145E-11 Iteration 5 RMS(Cart)= 0.00000043 RMS(Int)= 0.00002733 ITry= 2 IFail=0 DXMaxC= 6.03D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75989 0.00076 0.00000 -0.00026 -0.00016 2.75973 R2 2.72563 -0.00004 0.00000 -0.00001 0.00032 2.72595 R3 4.53534 0.03282 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01343 0.00000 0.00000 0.00000 4.63088 R5 2.05596 -0.00002 0.00000 -0.00004 0.00001 2.05596 R6 2.74507 0.00011 0.00000 0.00009 0.00017 2.74524 R7 2.56383 -0.00017 0.00000 0.00012 0.00027 2.56410 R8 2.05350 -0.00002 0.00000 -0.00009 -0.00003 2.05347 R9 2.55339 0.00019 0.00000 -0.00004 -0.00002 2.55337 R10 2.53728 -0.00013 0.00000 -0.00021 -0.00001 2.53727 R11 2.81052 0.00022 0.00000 0.00016 0.00018 2.81070 R12 2.78808 0.00011 0.00000 0.00043 0.00045 2.78852 R13 2.04031 -0.00002 0.00000 0.00007 0.00016 2.04047 R14 2.04083 -0.00001 0.00000 -0.00005 -0.00003 2.04080 R15 2.53643 -0.00008 0.00000 -0.00003 -0.00004 2.53639 R16 2.79628 0.00014 0.00000 0.00010 -0.00002 2.79626 R17 2.03659 0.00002 0.00000 -0.00002 -0.00001 2.03658 R18 2.04073 0.00000 0.00000 0.00006 0.00006 2.04079 R19 2.07024 -0.00002 0.00000 -0.00004 -0.00003 2.07021 R20 2.06358 -0.00001 0.00000 -0.00011 -0.00005 2.06353 A1 1.88690 0.00352 0.00000 -0.00011 -0.00005 1.88685 A2 1.25469 -0.00352 0.00000 0.00011 0.00005 1.25474 A3 3.14156 0.00020 0.00000 0.00035 0.00002 3.14158 A4 2.49280 0.00216 0.00000 -0.00095 -0.00091 2.49189 A5 2.05872 0.00005 0.00000 -0.00008 -0.00011 2.05862 A6 2.13365 0.00019 0.00000 -0.00004 0.00003 2.13368 A7 2.08650 -0.00024 0.00000 0.00006 0.00003 2.08653 A8 2.06134 0.00001 0.00000 -0.00011 -0.00007 2.06127 A9 2.08562 0.00019 0.00000 -0.00005 -0.00005 2.08557 A10 2.13236 -0.00015 0.00000 0.00018 0.00013 2.13250 A11 2.14776 0.00007 0.00000 0.00033 0.00026 2.14802 A12 2.10643 0.00006 0.00000 -0.00073 -0.00059 2.10583 A13 2.02895 -0.00013 0.00000 0.00047 0.00037 2.02932 A14 2.15938 -0.00002 0.00000 -0.00024 -0.00017 2.15921 A15 2.15213 0.00001 0.00000 0.00017 0.00017 2.15230 A16 1.97163 0.00002 0.00000 0.00006 0.00000 1.97163 A17 2.15606 -0.00016 0.00000 -0.00077 -0.00059 2.15547 A18 2.02105 0.00002 0.00000 0.00058 0.00053 2.02159 A19 2.10584 0.00014 0.00000 0.00020 0.00007 2.10591 A20 2.16223 0.00003 0.00000 0.00031 0.00023 2.16247 A21 2.15359 -0.00004 0.00000 -0.00027 -0.00021 2.15338 A22 1.96723 0.00001 0.00000 -0.00003 -0.00002 1.96721 A23 1.77374 -0.00105 0.00000 -0.00694 -0.00588 1.76786 A24 1.64031 -0.00077 0.00000 0.00523 0.00436 1.64467 A25 1.56417 0.00125 0.00000 0.00171 0.00161 1.56578 A26 2.13052 0.00030 0.00000 0.00057 0.00046 2.13098 A27 2.09473 -0.00003 0.00000 0.00006 0.00003 2.09476 A28 2.01480 -0.00007 0.00000 -0.00053 -0.00043 2.01437 A29 1.43716 0.00128 0.00000 -0.00183 -0.00136 1.43580 A30 1.29473 0.00145 0.00000 0.00619 0.00522 1.29995 A31 2.05523 -0.00221 0.00000 -0.00380 -0.00341 2.05182 A32 2.15075 -0.00005 0.00000 -0.00086 -0.00081 2.14994 A33 2.10934 0.00000 0.00000 0.00079 0.00069 2.11003 A34 2.02184 0.00000 0.00000 0.00001 0.00007 2.02191 D1 3.07276 -0.00015 0.00000 -0.02409 -0.02127 3.05150 D2 -0.06886 0.00006 0.00000 -0.02372 -0.02125 -0.09011 D3 1.08330 -0.00010 0.00000 0.01300 0.01160 1.09489 D4 -1.07913 0.00004 0.00000 0.01240 0.01115 -1.06798 D5 -3.09458 0.00004 0.00000 0.01267 0.01134 -3.08325 D6 2.66197 -0.00010 0.00000 0.01956 0.00708 2.66905 D7 0.49954 0.00005 0.00000 0.01896 0.00664 0.50618 D8 -1.51591 0.00005 0.00000 0.01923 0.00682 -1.50909 D9 -0.95911 0.00052 0.00000 0.02269 0.02051 -0.93860 D10 1.27124 -0.00069 0.00000 0.02017 0.01821 1.28945 D11 -3.06979 0.00019 0.00000 0.02337 0.02098 -3.04881 D12 -0.03605 0.00076 0.00000 -0.00634 -0.00573 -0.04177 D13 -3.08541 0.00030 0.00000 -0.00652 -0.00585 -3.09127 D14 3.00817 0.00081 0.00000 -0.00697 -0.00629 3.00189 D15 -0.04119 0.00035 0.00000 -0.00715 -0.00641 -0.04761 D16 1.57894 0.00115 0.00000 -0.00068 -0.00038 1.57856 D17 -2.91920 -0.00041 0.00000 0.00119 0.00111 -2.91809 D18 -0.10317 0.00031 0.00000 0.00146 0.00126 -0.10191 D19 -1.46094 0.00111 0.00000 -0.00002 0.00022 -1.46072 D20 0.32411 -0.00045 0.00000 0.00185 0.00170 0.32581 D21 3.14014 0.00027 0.00000 0.00212 0.00185 -3.14120 D22 0.93761 0.00257 0.00000 0.00457 0.00388 0.94150 D23 -0.20320 -0.00031 0.00000 -0.00230 -0.00208 -0.20528 D24 2.99437 0.00074 0.00000 -0.00088 -0.00084 2.99352 D25 -2.10786 0.00208 0.00000 0.00439 0.00376 -2.10409 D26 3.03452 -0.00079 0.00000 -0.00247 -0.00220 3.03232 D27 -0.05110 0.00025 0.00000 -0.00106 -0.00096 -0.05206 D28 -0.00668 0.00020 0.00000 0.00338 0.00309 -0.00359 D29 3.12448 0.00021 0.00000 0.00321 0.00281 3.12729 D30 -3.13779 -0.00021 0.00000 -0.00537 -0.00476 3.14063 D31 -0.00664 -0.00020 0.00000 -0.00554 -0.00503 -0.01167 D32 0.14019 -0.00080 0.00000 -0.02938 -0.02633 0.11386 D33 -3.02449 -0.00089 0.00000 -0.02867 -0.02568 -3.05017 D34 -3.01145 -0.00040 0.00000 -0.02099 -0.01881 -3.03025 D35 0.10706 -0.00050 0.00000 -0.02029 -0.01816 0.08890 D36 2.07941 -0.00213 0.00000 0.02147 0.01916 2.09856 D37 -2.99177 0.00075 0.00000 0.02453 0.02200 -2.96977 D38 0.09643 -0.00025 0.00000 0.02320 0.02085 0.11728 D39 -1.05240 -0.00251 0.00000 0.01329 0.01183 -1.04057 D40 0.15961 0.00037 0.00000 0.01635 0.01467 0.17428 D41 -3.03537 -0.00063 0.00000 0.01502 0.01352 -3.02186 D42 3.13524 -0.00008 0.00000 -0.00220 -0.00201 3.13323 D43 0.01261 -0.00007 0.00000 -0.00277 -0.00250 0.01011 D44 0.01781 0.00002 0.00000 -0.00294 -0.00269 0.01511 D45 -3.10483 0.00002 0.00000 -0.00351 -0.00318 -3.10800 D46 1.50620 -0.00121 0.00000 0.00762 0.00695 1.51315 D47 -0.35053 0.00049 0.00000 0.01233 0.01100 -0.33953 D48 3.10276 -0.00020 0.00000 0.01198 0.01079 3.11354 D49 -1.65777 -0.00131 0.00000 0.00829 0.00757 -1.65020 D50 2.76869 0.00040 0.00000 0.01300 0.01162 2.78031 D51 -0.06121 -0.00029 0.00000 0.01265 0.01140 -0.04981 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.060319 0.001800 NO RMS Displacement 0.015536 0.001200 NO Predicted change in Energy=-7.281909D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.950619 0.112861 -0.205686 2 8 0 0.763307 -0.419657 -0.868590 3 8 0 3.006304 0.206819 -1.184224 4 6 0 -0.031184 -1.381298 1.442407 5 1 0 0.493938 -2.048380 2.122793 6 6 0 -0.906698 -1.975336 0.446925 7 1 0 -0.967517 -3.059281 0.400276 8 6 0 -1.573040 0.289972 -0.334116 9 6 0 -2.364367 1.017281 -1.138838 10 1 0 -2.435964 2.093798 -1.095434 11 1 0 -2.989724 0.583942 -1.905273 12 6 0 -0.700542 0.893994 0.708061 13 6 0 -0.717820 2.198427 1.023743 14 1 0 -0.093959 2.641528 1.782641 15 1 0 -1.373896 2.915163 0.552449 16 6 0 0.194196 -0.043432 1.422366 17 1 0 0.853345 0.412598 2.169161 18 6 0 -1.528541 -1.180312 -0.451382 19 1 0 -2.079821 -1.607792 -1.291475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.460386 0.000000 3 O 1.442510 2.350134 0.000000 4 C 2.979306 2.626152 4.318291 0.000000 5 H 3.494953 3.416676 4.725915 1.087970 0.000000 6 C 3.598712 2.634319 4.768022 1.452718 2.185327 7 H 4.352607 3.401968 5.382313 2.185951 2.474841 8 C 3.530445 2.499551 4.658325 2.885567 3.971989 9 C 4.506423 3.452560 5.431667 4.226079 5.310972 10 H 4.894678 4.074831 5.760802 4.929492 6.008240 11 H 5.245713 4.020841 6.050990 4.880787 5.940567 12 C 2.910972 2.520786 4.218252 2.482792 3.476466 13 C 3.603005 3.553735 4.765576 3.668948 4.551004 14 H 3.811548 4.139419 4.933733 4.037676 4.738836 15 H 4.413622 4.208089 5.434823 4.588515 5.530962 16 C 2.400000 2.390379 3.842510 1.356864 2.144821 17 H 2.633201 3.150982 3.990333 2.128057 2.487517 18 C 3.719841 2.450556 4.798542 2.422583 3.386789 19 H 4.514868 3.110285 5.401202 3.423788 4.298323 6 7 8 9 10 6 C 0.000000 7 H 1.086652 0.000000 8 C 2.487098 3.481880 0.000000 9 C 3.687166 4.575852 1.342666 0.000000 10 H 4.612523 5.563066 2.139633 1.079768 0.000000 11 H 4.052374 4.762137 2.135871 1.079943 1.800598 12 C 2.888554 3.974216 1.487357 2.488885 2.775574 13 C 4.217664 5.300430 2.493469 2.963610 2.730179 14 H 4.874435 5.930705 3.492587 4.040789 3.750775 15 H 4.913897 5.990182 2.778000 2.728267 2.125593 16 C 2.428107 3.389630 2.513865 3.772417 4.221944 17 H 3.430172 4.300981 3.488378 4.654264 4.929865 18 C 1.351187 2.137895 1.475624 2.449615 3.458036 19 H 2.129164 2.491197 2.185147 2.644857 3.723847 11 12 13 14 15 11 H 0.000000 12 C 3.487979 0.000000 13 C 4.043173 1.342199 0.000000 14 H 5.120530 2.139285 1.077714 0.000000 15 H 3.753117 2.136058 1.079937 1.796243 0.000000 16 C 4.648024 1.479716 2.452878 2.724306 3.459618 17 H 5.603530 2.186578 2.640024 2.452532 3.719837 18 C 2.713199 2.516473 3.774803 4.653531 4.219538 19 H 2.451197 3.487045 4.658603 5.608080 4.935129 16 17 18 19 16 C 0.000000 17 H 1.095510 0.000000 18 C 2.787696 3.883038 0.000000 19 H 3.870828 4.966029 1.091973 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 1.871482 0.239048 -0.048344 2 8 0 0.781206 -0.285908 -0.865931 3 8 0 2.993437 0.505779 -0.914892 4 6 0 -0.128085 -1.547439 1.250293 5 1 0 0.385583 -2.254054 1.898768 6 6 0 -0.877288 -2.077256 0.124070 7 1 0 -0.858793 -3.150755 -0.043471 8 6 0 -1.634173 0.217365 -0.465417 9 6 0 -2.406708 0.981701 -1.253917 10 1 0 -2.556092 2.040239 -1.101990 11 1 0 -2.936760 0.600539 -2.114171 12 6 0 -0.892420 0.751650 0.707857 13 6 0 -1.025525 2.008875 1.158598 14 1 0 -0.497032 2.400478 2.012302 15 1 0 -1.689682 2.733343 0.711042 16 6 0 0.004799 -0.204700 1.393385 17 1 0 0.568457 0.203209 2.239578 18 6 0 -1.478465 -1.225042 -0.735014 19 1 0 -1.929336 -1.587654 -1.661098 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4521808 0.8608723 0.7692139 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7992174802 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.005790 -0.001751 -0.003120 Ang= 0.78 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) = 0.334821120423E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-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 0.001318500 -0.011936551 -0.053411701 2 8 0.010020579 0.003220142 -0.001770774 3 8 0.015637303 0.008889998 0.018017449 4 6 0.000000244 0.000040530 -0.000037062 5 1 -0.000025210 0.000020065 -0.000002190 6 6 -0.000017497 0.000041879 0.000007069 7 1 0.000022781 0.000021693 -0.000011190 8 6 -0.000089186 0.000138413 -0.000101371 9 6 0.000049237 -0.000064663 0.000090237 10 1 0.000006541 -0.000035512 0.000012139 11 1 0.000006146 -0.000003142 0.000011514 12 6 -0.000059242 -0.000003539 0.000044767 13 6 -0.000050795 0.000015353 -0.000013230 14 1 -0.000002145 0.000012000 0.000009295 15 1 0.000001590 -0.000003126 -0.000004745 16 6 -0.016969372 0.002897740 0.035341434 17 1 -0.000009743 0.000001870 -0.000004148 18 6 -0.009873363 -0.003271835 0.001814940 19 1 0.000033634 0.000018684 0.000007566 ------------------------------------------------------------------- Cartesian Forces: Max 0.053411701 RMS 0.009747748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032790776 RMS 0.003560106 Search for a saddle point. Step number 75 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 70 71 72 73 74 75 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 0 0 Eigenvalues --- -0.03671 0.00107 0.00150 0.01148 0.01178 Eigenvalues --- 0.01718 0.01865 0.01954 0.02082 0.02150 Eigenvalues --- 0.02462 0.02777 0.03976 0.04462 0.04556 Eigenvalues --- 0.05414 0.06309 0.07354 0.08018 0.08563 Eigenvalues --- 0.08611 0.09932 0.10393 0.10683 0.10801 Eigenvalues --- 0.10909 0.11061 0.12977 0.15180 0.16043 Eigenvalues --- 0.17761 0.26044 0.26217 0.26846 0.26889 Eigenvalues --- 0.26954 0.27734 0.27937 0.28034 0.35143 Eigenvalues --- 0.36478 0.38594 0.40770 0.46439 0.52926 Eigenvalues --- 0.60444 0.66142 0.75386 0.767511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D7 D8 A3 1 0.47494 0.43708 0.43176 0.41987 -0.40962 D11 A4 D9 A1 A2 1 -0.07634 0.07035 -0.06994 0.06478 -0.06340 RFO step: Lambda0=2.430519649D-06 Lambda=-4.75261832D-06. Linear search not attempted -- option 19 set. SLEqS3 Cycle: 49 Max:0.130217E-02 RMS: 175.524 Conv:0.749863E-03 Iteration 1 RMS(Cart)= 0.00365045 RMS(Int)= 0.00039778 New curvilinear step failed, DQL= 5.44D+00 SP=-1.69D-02. ITry= 1 IFail=1 DXMaxC= 1.33D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 49 Max:0.117196E-02 RMS: 157.972 Conv:0.674877E-03 Iteration 1 RMS(Cart)= 0.00328540 RMS(Int)= 0.00035802 SLEqS3 Cycle: 221 Max:0.462567E-03 RMS:0.108204E-03 Conv:0.297935E-05 New curvilinear step failed, DQL= 5.44D+00 SP=-2.59D-02. ITry= 2 IFail=1 DXMaxC= 1.20D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 49 Max:0.104174E-02 RMS: 140.419 Conv:0.599890E-03 Iteration 1 RMS(Cart)= 0.00292036 RMS(Int)= 0.00031825 SLEqS3 Cycle: 571 Max:0.169294E-04 RMS:0.325182E-05 Conv:0.235445E-05 SLEqS3 Cycle: 372 Max:0.796172E-03 RMS:0.210172E-03 Conv:0.235445E-05 New curvilinear step failed, DQL= 5.44D+00 SP=-2.35D-02. ITry= 3 IFail=1 DXMaxC= 1.07D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 49 Max:0.911522E-03 RMS: 122.867 Conv:0.524904E-03 Iteration 1 RMS(Cart)= 0.00255531 RMS(Int)= 0.00027849 SLEqS3 Cycle: 571 Max:0.103020E-02 RMS:0.236672E-03 Conv:0.180293E-05 SLEqS3 Cycle: 571 Max:0.877600E-03 RMS:0.184177E-03 Conv:0.180293E-05 New curvilinear step failed, DQL= 5.44D+00 SP=-1.67D-02. ITry= 4 IFail=1 DXMaxC= 9.32D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 49 Max:0.781305E-03 RMS: 105.315 Conv:0.449918E-03 Iteration 1 RMS(Cart)= 0.00219027 RMS(Int)= 0.00023872 SLEqS3 Cycle: 571 Max:0.260414E-03 RMS:0.503514E-04 Conv:0.132484E-05 SLEqS3 Cycle: 414 Max:0.598170E-03 RMS:0.158105E-03 Conv:0.132484E-05 New curvilinear step failed, DQL= 5.44D+00 SP=-1.77D-02. ITry= 5 IFail=1 DXMaxC= 7.99D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.44D+00 SP=-2.06D-01. ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.44D+00 SP=-2.07D-01. ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.44D+00 SP=-2.07D-01. ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00008315 RMS(Int)= 0.53072299 Iteration 2 RMS(Cart)= 0.00074011 RMS(Int)= 0.51219275 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.50952906 SLEqS3 Cycle: 571 Max:0.149819E-04 RMS:0.315842E-05 Conv:0.858315E-10 SLEqS3 Cycle: 571 Max:0.133869E-04 RMS:0.275298E-05 Conv:0.858315E-10 Iteration 1 RMS(Cart)= 0.00001184 RMS(Int)= 0.00000364 SLEqS3 Cycle: 571 Max:0.182601E-05 RMS:0.381207E-06 Conv:0.113823E-10 SLEqS3 Cycle: 571 Max:0.182652E-05 RMS:0.380605E-06 Conv:0.113823E-10 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000369 SLEqS3 Cycle: 571 Max:0.255183E-06 RMS:0.512037E-07 Conv:0.140375E-11 SLEqS3 Cycle: 571 Max:0.253384E-06 RMS:0.518958E-07 Conv:0.140375E-11 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000374 ITry= 9 IFail=0 DXMaxC= 3.04D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75973 0.00078 0.00000 0.00002 -0.00012 2.75961 R2 2.72595 -0.00020 0.00000 -0.00027 -0.00003 2.72591 R3 4.53534 0.03279 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01332 0.00000 0.00000 0.00000 4.63088 R5 2.05596 -0.00003 0.00000 -0.00008 -0.00001 2.05596 R6 2.74524 0.00004 0.00000 0.00031 0.00007 2.74531 R7 2.56410 -0.00030 0.00000 -0.00004 0.00001 2.56411 R8 2.05347 -0.00002 0.00000 -0.00006 -0.00001 2.05346 R9 2.55337 0.00017 0.00000 0.00025 0.00007 2.55344 R10 2.53727 -0.00016 0.00000 -0.00028 -0.00009 2.53718 R11 2.81070 0.00013 0.00000 -0.00046 -0.00009 2.81060 R12 2.78852 -0.00003 0.00000 -0.00018 0.00001 2.78853 R13 2.04047 -0.00004 0.00000 -0.00008 -0.00002 2.04045 R14 2.04080 -0.00001 0.00000 -0.00002 -0.00002 2.04078 R15 2.53639 0.00002 0.00000 0.00001 -0.00001 2.53638 R16 2.79626 0.00010 0.00000 0.00011 -0.00009 2.79616 R17 2.03658 0.00001 0.00000 0.00001 0.00001 2.03660 R18 2.04079 0.00000 0.00000 0.00002 -0.00001 2.04077 R19 2.07021 -0.00001 0.00000 -0.00003 0.00000 2.07022 R20 2.06353 -0.00003 0.00000 -0.00018 -0.00004 2.06349 A1 1.88685 0.00354 0.00000 0.00069 0.00010 1.88695 A2 1.25474 -0.00354 0.00000 -0.00069 -0.00009 1.25464 A3 3.14158 0.00043 0.00000 0.00158 -0.00001 3.14157 A4 2.49189 0.00215 0.00000 0.00067 0.00011 2.49199 A5 2.05862 0.00007 0.00000 0.00017 0.00003 2.05865 A6 2.13368 0.00019 0.00000 0.00011 0.00002 2.13370 A7 2.08653 -0.00026 0.00000 -0.00028 -0.00006 2.08647 A8 2.06127 0.00001 0.00000 -0.00011 -0.00002 2.06125 A9 2.08557 0.00018 0.00000 0.00005 -0.00001 2.08556 A10 2.13250 -0.00016 0.00000 0.00001 0.00002 2.13251 A11 2.14802 0.00009 0.00000 0.00023 0.00001 2.14803 A12 2.10583 0.00005 0.00000 -0.00014 -0.00001 2.10583 A13 2.02932 -0.00013 0.00000 -0.00009 0.00000 2.02933 A14 2.15921 -0.00001 0.00000 -0.00008 -0.00003 2.15918 A15 2.15230 0.00000 0.00000 0.00000 0.00000 2.15230 A16 1.97163 0.00001 0.00000 0.00008 0.00003 1.97166 A17 2.15547 -0.00006 0.00000 -0.00047 -0.00001 2.15546 A18 2.02159 0.00001 0.00000 0.00049 0.00009 2.02167 A19 2.10591 0.00005 0.00000 -0.00001 -0.00008 2.10583 A20 2.16247 0.00002 0.00000 0.00014 0.00001 2.16247 A21 2.15338 -0.00001 0.00000 -0.00010 0.00000 2.15338 A22 1.96721 0.00000 0.00000 -0.00005 -0.00001 1.96720 A23 1.76786 -0.00091 0.00000 -0.00151 -0.00028 1.76758 A24 1.64467 -0.00091 0.00000 0.00168 0.00025 1.64492 A25 1.56578 0.00121 0.00000 0.00008 0.00004 1.56582 A26 2.13098 0.00033 0.00000 0.00002 0.00005 2.13103 A27 2.09476 -0.00004 0.00000 0.00040 0.00005 2.09481 A28 2.01437 -0.00009 0.00000 -0.00049 -0.00010 2.01428 A29 1.43580 0.00133 0.00000 -0.00142 -0.00022 1.43557 A30 1.29995 0.00142 0.00000 0.00256 0.00043 1.30038 A31 2.05182 -0.00223 0.00000 -0.00130 -0.00028 2.05154 A32 2.14994 -0.00003 0.00000 -0.00022 -0.00007 2.14987 A33 2.11003 -0.00001 0.00000 0.00039 0.00009 2.11012 A34 2.02191 0.00000 0.00000 -0.00017 -0.00002 2.02189 D1 3.05150 -0.00027 0.00000 -0.00452 -0.00065 3.05085 D2 -0.09011 0.00018 0.00000 -0.00286 -0.00061 -0.09072 D3 1.09489 -0.00013 0.00000 0.00189 0.00039 1.09529 D4 -1.06798 -0.00001 0.00000 0.00172 0.00033 -1.06764 D5 -3.08325 0.00001 0.00000 0.00215 0.00042 -3.08283 D6 2.66905 -0.00009 0.00000 0.00834 3.01610 -0.59804 D7 0.50618 0.00003 0.00000 0.00817 3.01604 -2.76097 D8 -1.50909 0.00005 0.00000 0.00861 3.01613 1.50704 D9 -0.93860 0.00054 0.00000 0.00198 0.00046 -0.93814 D10 1.28945 -0.00065 0.00000 0.00139 0.00032 1.28977 D11 -3.04881 0.00020 0.00000 0.00248 0.00052 -3.04829 D12 -0.04177 0.00076 0.00000 -0.00218 -0.00042 -0.04220 D13 -3.09127 0.00033 0.00000 -0.00156 -0.00029 -3.09156 D14 3.00189 0.00082 0.00000 -0.00224 -0.00045 3.00144 D15 -0.04761 0.00039 0.00000 -0.00162 -0.00032 -0.04792 D16 1.57856 0.00119 0.00000 -0.00049 -0.00006 1.57851 D17 -2.91809 -0.00044 0.00000 0.00054 0.00007 -2.91802 D18 -0.10191 0.00031 0.00000 0.00022 0.00005 -0.10185 D19 -1.46072 0.00114 0.00000 -0.00043 -0.00003 -1.46076 D20 0.32581 -0.00049 0.00000 0.00061 0.00010 0.32590 D21 -3.14120 0.00026 0.00000 0.00028 0.00008 -3.14112 D22 0.94150 0.00254 0.00000 0.00116 0.00022 0.94171 D23 -0.20528 -0.00032 0.00000 -0.00110 -0.00019 -0.20546 D24 2.99352 0.00072 0.00000 -0.00116 -0.00024 2.99329 D25 -2.10409 0.00208 0.00000 0.00181 0.00036 -2.10374 D26 3.03232 -0.00078 0.00000 -0.00044 -0.00005 3.03227 D27 -0.05206 0.00026 0.00000 -0.00051 -0.00010 -0.05216 D28 -0.00359 0.00016 0.00000 -0.00011 -0.00002 -0.00361 D29 3.12729 0.00017 0.00000 0.00029 0.00003 3.12732 D30 3.14063 -0.00017 0.00000 -0.00102 -0.00018 3.14045 D31 -0.01167 -0.00017 0.00000 -0.00061 -0.00013 -0.01180 D32 0.11386 -0.00072 0.00000 -0.00634 -0.00127 0.11259 D33 -3.05017 -0.00082 0.00000 -0.00600 -0.00119 -3.05136 D34 -3.03025 -0.00040 0.00000 -0.00548 -0.00111 -3.03137 D35 0.08890 -0.00050 0.00000 -0.00513 -0.00103 0.08787 D36 2.09856 -0.00222 0.00000 0.00508 0.00095 2.09951 D37 -2.96977 0.00068 0.00000 0.00539 0.00104 -2.96873 D38 0.11728 -0.00031 0.00000 0.00547 0.00109 0.11837 D39 -1.04057 -0.00254 0.00000 0.00424 0.00080 -1.03977 D40 0.17428 0.00036 0.00000 0.00454 0.00088 0.17517 D41 -3.02186 -0.00063 0.00000 0.00463 0.00093 -3.02092 D42 3.13323 -0.00006 0.00000 -0.00006 0.00000 3.13323 D43 0.01011 -0.00006 0.00000 -0.00011 -0.00003 0.01008 D44 0.01511 0.00005 0.00000 -0.00043 -0.00008 0.01503 D45 -3.10800 0.00005 0.00000 -0.00048 -0.00011 -3.10811 D46 1.51315 -0.00111 0.00000 0.00211 0.00043 1.51358 D47 -0.33953 0.00051 0.00000 0.00280 0.00059 -0.33894 D48 3.11354 -0.00021 0.00000 0.00296 0.00058 3.11412 D49 -1.65020 -0.00121 0.00000 0.00244 0.00050 -1.64969 D50 2.78031 0.00041 0.00000 0.00313 0.00067 2.78098 D51 -0.04981 -0.00031 0.00000 0.00329 0.00066 -0.04915 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.003035 0.001800 NO RMS Displacement 0.000819 0.001200 YES Predicted change in Energy=-2.736620D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.951050 0.112371 -0.205034 2 8 0 0.763760 -0.419606 -0.868272 3 8 0 3.007148 0.205920 -1.183139 4 6 0 -0.031334 -1.381217 1.442331 5 1 0 0.493571 -2.048260 2.122920 6 6 0 -0.906440 -1.975290 0.446457 7 1 0 -0.966853 -3.059239 0.399503 8 6 0 -1.573304 0.290018 -0.334105 9 6 0 -2.365437 1.017214 -1.138053 10 1 0 -2.437570 2.093664 -1.094127 11 1 0 -2.991011 0.583862 -1.904292 12 6 0 -0.700570 0.894043 0.707802 13 6 0 -0.717369 2.198583 1.023054 14 1 0 -0.093315 2.641722 1.781782 15 1 0 -1.373189 2.915396 0.551536 16 6 0 0.193952 -0.043331 1.422345 17 1 0 0.852819 0.412807 2.169325 18 6 0 -1.528252 -1.180212 -0.451876 19 1 0 -2.079017 -1.607547 -1.292352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.460323 0.000000 3 O 1.442492 2.350152 0.000000 4 C 2.979003 2.625977 4.317924 0.000000 5 H 3.494558 3.416540 4.725401 1.087967 0.000000 6 C 3.598335 2.634053 4.767539 1.452755 2.185379 7 H 4.351866 3.401461 5.381329 2.185966 2.474891 8 C 3.531189 2.500154 4.659235 2.885554 3.971963 9 C 4.507919 3.453854 5.433682 4.225978 5.310838 10 H 4.896529 4.076279 5.763371 4.929339 6.008037 11 H 5.247262 4.022262 6.053166 4.880687 5.940438 12 C 2.911249 2.520704 4.218571 2.482784 3.476446 13 C 3.602907 3.553276 4.765503 3.668978 4.551016 14 H 3.811100 4.138730 4.933229 4.037710 4.738854 15 H 4.413606 4.207689 5.434861 4.588570 5.530997 16 C 2.400000 2.390228 3.842491 1.356868 2.144834 17 H 2.633241 3.150848 3.990357 2.128090 2.487581 18 C 3.719845 2.450556 4.798537 2.422641 3.386864 19 H 4.514623 3.110053 5.400894 3.423846 4.298432 6 7 8 9 10 6 C 0.000000 7 H 1.086647 0.000000 8 C 2.487088 3.481880 0.000000 9 C 3.687061 4.575760 1.342617 0.000000 10 H 4.612390 5.562944 2.139562 1.079758 0.000000 11 H 4.052248 4.762024 2.135819 1.079935 1.800602 12 C 2.888556 3.974217 1.487307 2.488802 2.775465 13 C 4.217751 5.300542 2.493416 2.963468 2.729937 14 H 4.874532 5.930828 3.492543 4.040668 3.750567 15 H 4.914032 5.990367 2.777952 2.728069 2.125172 16 C 2.428103 3.389598 2.513848 3.772382 4.221882 17 H 3.430200 4.300998 3.488311 4.654163 4.929712 18 C 1.351222 2.137933 1.475628 2.449571 3.457978 19 H 2.129232 2.491323 2.185116 2.644846 3.723817 11 12 13 14 15 11 H 0.000000 12 C 3.487889 0.000000 13 C 4.043034 1.342195 0.000000 14 H 5.120407 2.139292 1.077721 0.000000 15 H 3.752931 2.136049 1.079932 1.796241 0.000000 16 C 4.647997 1.479666 2.452778 2.724193 3.459525 17 H 5.603450 2.186471 2.639777 2.452228 3.719585 18 C 2.713141 2.516436 3.774812 4.653542 4.219584 19 H 2.451219 3.486931 4.658520 5.607993 4.935092 16 17 18 19 16 C 0.000000 17 H 1.095512 0.000000 18 C 2.787685 3.883028 0.000000 19 H 3.870754 4.965954 1.091950 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 1.871654 0.239352 -0.048605 2 8 0 0.781338 -0.285967 -0.865791 3 8 0 2.993634 0.505557 -0.915253 4 6 0 -0.127357 -1.546501 1.251066 5 1 0 0.386559 -2.252506 1.900004 6 6 0 -0.876268 -2.077280 0.125054 7 1 0 -0.856975 -3.150822 -0.042092 8 6 0 -1.634802 0.216590 -0.465194 9 6 0 -2.408743 0.979883 -1.253240 10 1 0 -2.559066 2.038298 -1.101463 11 1 0 -2.939146 0.597927 -2.112916 12 6 0 -0.892633 0.751945 0.707267 13 6 0 -1.025587 2.009580 1.156894 14 1 0 -0.496776 2.401992 2.010038 15 1 0 -1.689904 2.733626 0.708906 16 6 0 0.004943 -0.203613 1.393328 17 1 0 0.568404 0.205114 2.239260 18 6 0 -1.478023 -1.225781 -0.734388 19 1 0 -1.928511 -1.588929 -1.660422 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4526171 0.8607285 0.7690397 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7977502781 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000313 -0.000088 -0.000148 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.334817342973E-01 A.U. after 9 cycles NFock= 8 Conv=0.97D-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 0.001364174 -0.011912306 -0.053379426 2 8 0.009982071 0.003208566 -0.001801493 3 8 0.015641740 0.008881623 0.018012134 4 6 -0.000021316 0.000034701 -0.000050408 5 1 -0.000026665 0.000019531 -0.000005551 6 6 -0.000020499 0.000072334 -0.000007752 7 1 0.000019264 0.000022674 -0.000010931 8 6 -0.000065304 0.000090106 -0.000080502 9 6 0.000015655 -0.000037422 0.000051709 10 1 0.000003116 -0.000025832 0.000008091 11 1 0.000000932 -0.000002549 0.000005909 12 6 -0.000052432 0.000020017 0.000046246 13 6 -0.000050722 0.000036590 -0.000006264 14 1 -0.000004711 0.000011084 0.000006749 15 1 -0.000000411 0.000000266 -0.000005399 16 6 -0.016970509 0.002872605 0.035363252 17 1 -0.000003391 -0.000005402 -0.000000864 18 6 -0.009837856 -0.003294803 0.001845815 19 1 0.000026863 0.000008218 0.000008684 ------------------------------------------------------------------- Cartesian Forces: Max 0.053379426 RMS 0.009744270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032735340 RMS 0.003618468 Search for a saddle point. Step number 76 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 75 76 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 0 0 0 Eigenvalues --- -0.00170 0.00007 0.00138 0.00489 0.01151 Eigenvalues --- 0.01225 0.01732 0.01874 0.01957 0.02087 Eigenvalues --- 0.02166 0.02655 0.02821 0.03984 0.04465 Eigenvalues --- 0.04557 0.05992 0.07197 0.07893 0.08563 Eigenvalues --- 0.08605 0.09832 0.10366 0.10565 0.10799 Eigenvalues --- 0.10895 0.10918 0.12962 0.15175 0.16010 Eigenvalues --- 0.17759 0.26043 0.26211 0.26846 0.26889 Eigenvalues --- 0.26954 0.27709 0.27937 0.28034 0.35085 Eigenvalues --- 0.36436 0.38559 0.40765 0.46423 0.52829 Eigenvalues --- 0.60161 0.66138 0.75386 0.767491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: A3 D9 D2 D10 D11 1 0.38732 0.38415 -0.37222 0.36424 0.35116 D8 D7 D6 D3 D4 1 -0.24193 -0.22675 -0.22216 0.18488 0.18030 RFO step: Lambda0=2.895960966D-03 Lambda=-3.65380981D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05947299 RMS(Int)= 0.06514530 Iteration 2 RMS(Cart)= 0.02887014 RMS(Int)= 0.03938251 Iteration 3 RMS(Cart)= 0.00288179 RMS(Int)= 0.00788508 Iteration 4 RMS(Cart)= 0.00111413 RMS(Int)= 0.00579224 Iteration 5 RMS(Cart)= 0.00023977 RMS(Int)= 0.00578994 Iteration 6 RMS(Cart)= 0.00000357 RMS(Int)= 0.00578994 Iteration 7 RMS(Cart)= 0.00000016 RMS(Int)= 0.00578994 Iteration 1 RMS(Cart)= 0.00029984 RMS(Int)= 0.00007990 Iteration 2 RMS(Cart)= 0.00004043 RMS(Int)= 0.00008611 Iteration 3 RMS(Cart)= 0.00000987 RMS(Int)= 0.00008931 Iteration 4 RMS(Cart)= 0.00000244 RMS(Int)= 0.00009019 Iteration 5 RMS(Cart)= 0.00000060 RMS(Int)= 0.00009041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75961 0.00081 0.00000 -0.00713 -0.00862 2.75099 R2 2.72591 -0.00019 0.00000 -0.00596 -0.00596 2.71995 R3 4.53534 0.03274 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01337 0.00000 0.00000 0.00000 4.63088 R5 2.05596 -0.00003 0.00000 -0.00001 -0.00001 2.05595 R6 2.74531 -0.00004 0.00000 -0.01070 -0.01154 2.73377 R7 2.56411 -0.00054 0.00000 -0.00644 -0.00587 2.55824 R8 2.05346 -0.00002 0.00000 -0.00035 -0.00035 2.05312 R9 2.55344 0.00031 0.00000 -0.00609 -0.00759 2.54585 R10 2.53718 -0.00009 0.00000 -0.00044 -0.00044 2.53673 R11 2.81060 0.00023 0.00000 0.01145 0.01583 2.82643 R12 2.78853 -0.00020 0.00000 0.00462 0.00858 2.79711 R13 2.04045 -0.00003 0.00000 -0.00008 -0.00008 2.04037 R14 2.04078 0.00000 0.00000 -0.00042 -0.00042 2.04036 R15 2.53638 0.00005 0.00000 -0.00096 -0.00096 2.53542 R16 2.79616 0.00037 0.00000 0.00633 0.00611 2.80227 R17 2.03660 0.00001 0.00000 0.00013 0.00013 2.03673 R18 2.04077 0.00000 0.00000 0.00002 0.00002 2.04080 R19 2.07022 0.00000 0.00000 -0.00019 -0.00019 2.07003 R20 2.06349 -0.00002 0.00000 0.00031 0.00031 2.06380 A1 1.88695 0.00398 0.00000 -0.00390 0.03640 1.92335 A2 1.25464 -0.00339 0.00000 0.01369 0.00619 1.26083 A3 3.14157 -0.00483 0.00000 -0.07999 -0.07581 3.06575 A4 2.49199 0.00200 0.00000 -0.03396 -0.05937 2.43263 A5 2.05865 0.00016 0.00000 -0.00305 -0.00422 2.05444 A6 2.13370 0.00030 0.00000 -0.00088 -0.00158 2.13211 A7 2.08647 -0.00045 0.00000 0.00331 0.00488 2.09136 A8 2.06125 -0.00011 0.00000 -0.00206 -0.00222 2.05903 A9 2.08556 0.00044 0.00000 0.00260 0.00256 2.08812 A10 2.13251 -0.00029 0.00000 0.00013 0.00012 2.13264 A11 2.14803 0.00021 0.00000 0.00164 0.00064 2.14867 A12 2.10583 0.00017 0.00000 0.00155 0.00053 2.10636 A13 2.02933 -0.00038 0.00000 -0.00313 -0.00133 2.02799 A14 2.15918 -0.00001 0.00000 -0.00170 -0.00170 2.15748 A15 2.15230 0.00000 0.00000 0.00081 0.00081 2.15311 A16 1.97166 0.00001 0.00000 0.00084 0.00083 1.97249 A17 2.15546 -0.00016 0.00000 0.00008 0.00181 2.15727 A18 2.02167 0.00019 0.00000 -0.00506 -0.00836 2.01331 A19 2.10583 -0.00003 0.00000 0.00476 0.00632 2.11216 A20 2.16247 0.00002 0.00000 0.00099 0.00099 2.16346 A21 2.15338 -0.00001 0.00000 -0.00145 -0.00146 2.15193 A22 1.96720 -0.00001 0.00000 0.00050 0.00050 1.96770 A23 1.76758 -0.00056 0.00000 -0.07564 -0.08177 1.68581 A24 1.64492 -0.00128 0.00000 0.07837 0.07584 1.72075 A25 1.56582 0.00120 0.00000 0.00338 0.01008 1.57589 A26 2.13103 0.00033 0.00000 -0.00245 -0.00129 2.12973 A27 2.09481 0.00003 0.00000 0.00120 -0.00121 2.09360 A28 2.01428 -0.00015 0.00000 0.00059 0.00253 2.01681 A29 1.43557 0.00132 0.00000 0.03081 0.03071 1.46628 A30 1.30038 0.00150 0.00000 -0.01998 -0.02491 1.27547 A31 2.05154 -0.00226 0.00000 -0.00444 -0.00049 2.05104 A32 2.14987 -0.00002 0.00000 -0.00077 -0.00224 2.14763 A33 2.11012 -0.00026 0.00000 -0.00696 -0.00708 2.10304 A34 2.02189 0.00023 0.00000 0.00721 0.00882 2.03071 D1 3.05085 -0.00393 0.00000 -0.40944 -0.38908 2.66177 D2 -0.09072 0.00112 0.00000 -0.32592 -0.32274 -0.41346 D3 1.09529 -0.00049 0.00000 0.17588 0.18165 1.27694 D4 -1.06764 -0.00034 0.00000 0.17261 0.18263 -0.88501 D5 -3.08283 -0.00025 0.00000 0.16941 0.17471 -2.90812 D6 -0.59804 -0.00013 0.00000 -0.30249 -0.30260 -0.90063 D7 -2.76097 0.00002 0.00000 -0.30577 -0.30162 -3.06259 D8 1.50704 0.00011 0.00000 -0.30897 -0.30954 1.19749 D9 -0.93814 -0.00018 0.00000 0.35540 0.35408 -0.58405 D10 1.28977 -0.00138 0.00000 0.34824 0.34685 1.63662 D11 -3.04829 -0.00023 0.00000 0.34779 0.34578 -2.70251 D12 -0.04220 0.00077 0.00000 0.01167 0.01233 -0.02987 D13 -3.09156 0.00039 0.00000 0.00374 0.00668 -3.08488 D14 3.00144 0.00086 0.00000 0.00470 0.00244 3.00388 D15 -0.04792 0.00047 0.00000 -0.00323 -0.00321 -0.05113 D16 1.57851 0.00135 0.00000 -0.03536 -0.03036 1.54814 D17 -2.91802 -0.00049 0.00000 0.00824 0.00608 -2.91193 D18 -0.10185 0.00025 0.00000 0.00595 0.00664 -0.09521 D19 -1.46076 0.00127 0.00000 -0.02796 -0.01989 -1.48064 D20 0.32590 -0.00057 0.00000 0.01563 0.01656 0.34246 D21 -3.14112 0.00017 0.00000 0.01335 0.01712 -3.12400 D22 0.94171 0.00255 0.00000 -0.00820 -0.01454 0.92718 D23 -0.20546 -0.00039 0.00000 -0.00706 -0.00758 -0.21305 D24 2.99329 0.00065 0.00000 0.00408 0.00230 2.99559 D25 -2.10374 0.00214 0.00000 -0.01635 -0.02032 -2.12405 D26 3.03227 -0.00080 0.00000 -0.01521 -0.01336 3.01891 D27 -0.05216 0.00024 0.00000 -0.00407 -0.00348 -0.05564 D28 -0.00361 0.00019 0.00000 0.01483 0.01387 0.01026 D29 3.12732 0.00020 0.00000 0.00891 0.00794 3.13527 D30 3.14045 -0.00020 0.00000 -0.00959 -0.00862 3.13183 D31 -0.01180 -0.00019 0.00000 -0.01551 -0.01454 -0.02635 D32 0.11259 -0.00073 0.00000 -0.00558 -0.00634 0.10625 D33 -3.05136 -0.00081 0.00000 -0.01676 -0.01601 -3.06737 D34 -3.03137 -0.00035 0.00000 0.01785 0.01521 -3.01615 D35 0.08787 -0.00044 0.00000 0.00667 0.00554 0.09341 D36 2.09951 -0.00226 0.00000 0.00186 0.00429 2.10380 D37 -2.96873 0.00068 0.00000 0.02666 0.02592 -2.94282 D38 0.11837 -0.00033 0.00000 0.01562 0.01595 0.13432 D39 -1.03977 -0.00263 0.00000 -0.02096 -0.01671 -1.05648 D40 0.17517 0.00031 0.00000 0.00383 0.00492 0.18009 D41 -3.02092 -0.00070 0.00000 -0.00721 -0.00504 -3.02597 D42 3.13323 -0.00005 0.00000 -0.00880 -0.00808 3.12514 D43 0.01008 -0.00005 0.00000 -0.01123 -0.01051 -0.00043 D44 0.01503 0.00004 0.00000 0.00302 0.00230 0.01733 D45 -3.10811 0.00004 0.00000 0.00059 -0.00013 -3.10825 D46 1.51358 -0.00100 0.00000 -0.05524 -0.06375 1.44982 D47 -0.33894 0.00045 0.00000 -0.01606 -0.01555 -0.35449 D48 3.11412 -0.00028 0.00000 -0.01401 -0.01547 3.09866 D49 -1.64969 -0.00108 0.00000 -0.06614 -0.07321 -1.72290 D50 2.78098 0.00037 0.00000 -0.02696 -0.02500 2.75598 D51 -0.04915 -0.00037 0.00000 -0.02491 -0.02492 -0.07406 Item Value Threshold Converged? Maximum Force 0.005009 0.000450 NO RMS Force 0.000678 0.000300 NO Maximum Displacement 0.584825 0.001800 NO RMS Displacement 0.082473 0.001200 NO Predicted change in Energy= 7.070340D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.985834 -0.020623 -0.203601 2 8 0 0.744031 -0.288532 -0.914506 3 8 0 3.103426 -0.103556 -1.106818 4 6 0 -0.003848 -1.346222 1.415764 5 1 0 0.536020 -2.010783 2.087007 6 6 0 -0.865219 -1.948628 0.421814 7 1 0 -0.909139 -3.033213 0.375485 8 6 0 -1.580372 0.306579 -0.342062 9 6 0 -2.407853 1.019220 -1.122707 10 1 0 -2.509970 2.092415 -1.062609 11 1 0 -3.030050 0.578102 -1.886950 12 6 0 -0.715041 0.924575 0.709770 13 6 0 -0.770769 2.221321 1.049581 14 1 0 -0.160359 2.669467 1.816521 15 1 0 -1.447051 2.926298 0.589222 16 6 0 0.204388 -0.008617 1.404598 17 1 0 0.869261 0.447624 2.146024 18 6 0 -1.500845 -1.165767 -0.471538 19 1 0 -2.043809 -1.608761 -1.309191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.455759 0.000000 3 O 1.439337 2.374436 0.000000 4 C 2.887626 2.666118 4.190798 0.000000 5 H 3.362972 3.466770 4.519912 1.087964 0.000000 6 C 3.498121 2.670460 4.635855 1.446648 2.177200 7 H 4.218045 3.454030 5.184669 2.178915 2.462347 8 C 3.583861 2.466718 4.763510 2.882209 3.968584 9 C 4.607658 3.418762 5.624506 4.221183 5.305616 10 H 5.041337 4.034769 6.027807 4.924145 6.002863 11 H 5.324587 3.992542 6.220353 4.875329 5.933929 12 C 3.003726 2.497757 4.351751 2.482084 3.475379 13 C 3.767709 3.528685 5.006445 3.667372 4.549138 14 H 3.990441 4.126279 5.185350 4.038670 4.739498 15 H 4.593213 4.170991 5.723933 4.584804 5.527268 16 C 2.399999 2.397459 3.836749 1.353763 2.141105 17 H 2.643242 3.150310 3.984504 2.124496 2.481592 18 C 3.679684 2.450557 4.767723 2.415672 3.377724 19 H 4.470183 3.109796 5.366621 3.414052 4.283842 6 7 8 9 10 6 C 0.000000 7 H 1.086462 0.000000 8 C 2.486143 3.481327 0.000000 9 C 3.684207 4.573066 1.342381 0.000000 10 H 4.608552 5.559032 2.138352 1.079717 0.000000 11 H 4.049845 4.760092 2.135877 1.079714 1.800879 12 C 2.891499 3.976620 1.495683 2.496506 2.779739 13 C 4.217996 5.299404 2.501672 2.973874 2.739121 14 H 4.875329 5.929402 3.501307 4.051370 3.760724 15 H 4.912378 5.987554 2.783521 2.736931 2.133941 16 C 2.423545 3.383371 2.517050 3.777237 4.227196 17 H 3.423938 4.291124 3.494449 4.663776 4.941647 18 C 1.347208 2.134226 1.480166 2.453742 3.461712 19 H 2.121547 2.480862 2.195140 2.659621 3.738557 11 12 13 14 15 11 H 0.000000 12 C 3.496035 0.000000 13 C 4.053114 1.341688 0.000000 14 H 5.130753 2.139443 1.077790 0.000000 15 H 3.761827 2.134775 1.079944 1.796608 0.000000 16 C 4.651894 1.482897 2.459592 2.734017 3.464941 17 H 5.611286 2.190964 2.652902 2.470886 3.732661 18 C 2.717156 2.526362 3.784070 4.662739 4.227659 19 H 2.467558 3.501373 4.674822 5.623227 4.952459 16 17 18 19 16 C 0.000000 17 H 1.095411 0.000000 18 C 2.786881 3.882276 0.000000 19 H 3.870337 4.965200 1.092115 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 1.877399 0.328244 -0.085403 2 8 0 0.754522 -0.138433 -0.885776 3 8 0 3.053046 0.456829 -0.905776 4 6 0 0.040612 -1.351512 1.378503 5 1 0 0.639570 -1.924161 2.083476 6 6 0 -0.630353 -2.076419 0.321570 7 1 0 -0.480994 -3.151148 0.266338 8 6 0 -1.672482 0.033677 -0.479909 9 6 0 -2.554610 0.605688 -1.314558 10 1 0 -2.846380 1.643597 -1.256227 11 1 0 -3.034972 0.077005 -2.124206 12 6 0 -1.004420 0.773585 0.635124 13 6 0 -1.309309 2.034654 0.976993 14 1 0 -0.841942 2.568162 1.788515 15 1 0 -2.064134 2.619631 0.472689 16 6 0 0.012534 0.001914 1.389651 17 1 0 0.533775 0.553307 2.179713 18 6 0 -1.328376 -1.399934 -0.611222 19 1 0 -1.725427 -1.915389 -1.488360 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4984152 0.8341620 0.7572700 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3952790562 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997751 0.053327 0.001081 -0.040601 Ang= 7.69 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) = 0.310899899034E-01 A.U. after 16 cycles NFock= 15 Conv=0.48D-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 0.002796004 -0.006467190 -0.049608948 2 8 0.010041434 0.003926136 -0.004169969 3 8 0.013829731 0.004007599 0.017204692 4 6 0.002866243 -0.002212341 0.002841732 5 1 0.000162456 -0.000224064 0.000728688 6 6 -0.000685463 -0.004315367 0.000442996 7 1 -0.000014754 -0.000620800 -0.000258944 8 6 0.001137124 -0.000197078 0.003350696 9 6 0.001164554 -0.000312136 0.000281870 10 1 -0.000046322 -0.000045884 -0.000016347 11 1 0.000019359 -0.000007384 0.000059774 12 6 -0.001547750 -0.003819220 -0.003347105 13 6 0.000190413 -0.001161946 -0.000293898 14 1 0.000174704 -0.000118136 -0.000177954 15 1 -0.000040141 0.000001990 -0.000002374 16 6 -0.017496118 0.007321512 0.034663176 17 1 -0.000123953 0.000959847 -0.000241056 18 6 -0.012306535 0.001974261 -0.000964350 19 1 -0.000120987 0.001310201 -0.000492680 ------------------------------------------------------------------- Cartesian Forces: Max 0.049608948 RMS 0.009322223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030708889 RMS 0.004426916 Search for a saddle point. Step number 77 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 76 77 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 0 0 0 0 Eigenvalues --- -0.01907 0.00036 0.00138 0.01143 0.01157 Eigenvalues --- 0.01652 0.01794 0.01873 0.01956 0.02089 Eigenvalues --- 0.02189 0.02713 0.02889 0.03962 0.04464 Eigenvalues --- 0.04552 0.05815 0.06784 0.07847 0.08561 Eigenvalues --- 0.08596 0.09497 0.10349 0.10529 0.10791 Eigenvalues --- 0.10858 0.10912 0.12966 0.15091 0.15991 Eigenvalues --- 0.17709 0.26041 0.26209 0.26846 0.26889 Eigenvalues --- 0.26951 0.27713 0.27937 0.28032 0.34863 Eigenvalues --- 0.36393 0.38517 0.40695 0.46339 0.52831 Eigenvalues --- 0.60175 0.66108 0.75386 0.767181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 A3 D6 D7 D8 1 0.53898 0.51795 0.28660 0.27709 0.27030 A1 D11 D9 D10 D5 1 -0.26817 -0.13863 -0.12851 -0.12277 -0.10995 RFO step: Lambda0=1.259974833D-02 Lambda=-1.09349384D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04755647 RMS(Int)= 0.02553440 Iteration 2 RMS(Cart)= 0.01057621 RMS(Int)= 0.00302614 Iteration 3 RMS(Cart)= 0.00039687 RMS(Int)= 0.00285052 Iteration 4 RMS(Cart)= 0.00000730 RMS(Int)= 0.00285047 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00285047 Iteration 1 RMS(Cart)= 0.00005334 RMS(Int)= 0.00001743 Iteration 2 RMS(Cart)= 0.00000908 RMS(Int)= 0.00001890 Iteration 3 RMS(Cart)= 0.00000224 RMS(Int)= 0.00001966 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.00001987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75099 0.00107 0.00000 0.00685 0.00685 2.75783 R2 2.71995 -0.00029 0.00000 0.00398 0.00398 2.72393 R3 4.53534 0.03071 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01432 0.00000 0.00000 0.00000 4.63088 R5 2.05595 0.00067 0.00000 0.00005 0.00005 2.05600 R6 2.73377 0.00429 0.00000 0.01009 0.00846 2.74223 R7 2.55824 0.00267 0.00000 0.00312 0.00312 2.56136 R8 2.05312 0.00063 0.00000 0.00037 0.00037 2.05348 R9 2.54585 0.00615 0.00000 0.00861 0.00697 2.55282 R10 2.53673 -0.00108 0.00000 -0.00026 -0.00026 2.53647 R11 2.82643 -0.00345 0.00000 -0.01334 -0.01128 2.81515 R12 2.79711 -0.00336 0.00000 -0.00939 -0.00715 2.78996 R13 2.04037 -0.00004 0.00000 -0.00003 -0.00003 2.04034 R14 2.04036 -0.00005 0.00000 0.00029 0.00029 2.04065 R15 2.53542 -0.00137 0.00000 0.00025 0.00025 2.53567 R16 2.80227 -0.00086 0.00000 -0.00270 -0.00314 2.79913 R17 2.03673 -0.00008 0.00000 0.00007 0.00007 2.03680 R18 2.04080 0.00003 0.00000 0.00013 0.00013 2.04093 R19 2.07003 0.00016 0.00000 0.00006 0.00006 2.07008 R20 2.06380 -0.00009 0.00000 -0.00055 -0.00055 2.06324 A1 1.92335 0.01074 0.00000 -0.04548 -0.03246 1.89089 A2 1.26083 -0.00020 0.00000 0.00353 -0.00286 1.25797 A3 3.06575 -0.01879 0.00000 0.02054 0.01386 3.07961 A4 2.43263 -0.00047 0.00000 0.06431 0.04961 2.48224 A5 2.05444 0.00151 0.00000 0.00387 0.00319 2.05763 A6 2.13211 0.00129 0.00000 0.00186 0.00139 2.13350 A7 2.09136 -0.00277 0.00000 -0.00487 -0.00391 2.08745 A8 2.05903 0.00025 0.00000 0.00075 0.00083 2.05986 A9 2.08812 0.00011 0.00000 -0.00012 -0.00060 2.08751 A10 2.13264 -0.00032 0.00000 -0.00127 -0.00102 2.13161 A11 2.14867 -0.00017 0.00000 0.00108 0.00044 2.14912 A12 2.10636 0.00019 0.00000 -0.00001 -0.00063 2.10573 A13 2.02799 -0.00001 0.00000 -0.00051 0.00024 2.02824 A14 2.15748 0.00008 0.00000 0.00134 0.00133 2.15881 A15 2.15311 -0.00007 0.00000 -0.00066 -0.00068 2.15243 A16 1.97249 -0.00001 0.00000 -0.00055 -0.00057 1.97193 A17 2.15727 -0.00132 0.00000 -0.00428 -0.00309 2.15418 A18 2.01331 0.00321 0.00000 0.00993 0.00754 2.02084 A19 2.11216 -0.00189 0.00000 -0.00531 -0.00416 2.10800 A20 2.16346 -0.00019 0.00000 0.00018 0.00017 2.16363 A21 2.15193 0.00008 0.00000 0.00078 0.00078 2.15270 A22 1.96770 0.00011 0.00000 -0.00101 -0.00101 1.96669 A23 1.68581 0.00058 0.00000 0.06488 0.06136 1.74717 A24 1.72075 -0.00340 0.00000 -0.05778 -0.05870 1.66205 A25 1.57589 0.00170 0.00000 -0.00922 -0.00583 1.57006 A26 2.12973 -0.00004 0.00000 0.00016 0.00122 2.13095 A27 2.09360 0.00062 0.00000 0.00181 -0.00004 2.09356 A28 2.01681 -0.00022 0.00000 -0.00224 -0.00113 2.01568 A29 1.46628 0.00242 0.00000 -0.02279 -0.02278 1.44350 A30 1.27547 0.00132 0.00000 0.02277 0.01937 1.29485 A31 2.05104 -0.00329 0.00000 0.00181 0.00464 2.05568 A32 2.14763 -0.00028 0.00000 0.00120 0.00101 2.14864 A33 2.10304 -0.00026 0.00000 0.00339 0.00295 2.10599 A34 2.03071 0.00048 0.00000 -0.00456 -0.00389 2.02682 D1 2.66177 -0.01239 0.00000 0.23586 0.24358 2.90534 D2 -0.41346 0.00419 0.00000 0.23915 0.24198 -0.17147 D3 1.27694 0.00083 0.00000 -0.14314 -0.13774 1.13920 D4 -0.88501 0.00153 0.00000 -0.14624 -0.13886 -1.02387 D5 -2.90812 0.00173 0.00000 -0.13783 -0.13335 -3.04147 D6 -0.90063 -0.00174 0.00000 0.34155 0.34149 -0.55915 D7 -3.06259 -0.00104 0.00000 0.33845 0.34037 -2.72222 D8 1.19749 -0.00084 0.00000 0.34686 0.34587 1.54336 D9 -0.58405 -0.00242 0.00000 -0.26294 -0.26410 -0.84815 D10 1.63662 -0.00432 0.00000 -0.25935 -0.25972 1.37691 D11 -2.70251 -0.00279 0.00000 -0.25472 -0.25597 -2.95847 D12 -0.02987 0.00081 0.00000 -0.00897 -0.00882 -0.03868 D13 -3.08488 0.00043 0.00000 -0.00077 0.00083 -3.08404 D14 3.00388 0.00118 0.00000 -0.00008 -0.00169 3.00219 D15 -0.05113 0.00080 0.00000 0.00812 0.00796 -0.04317 D16 1.54814 0.00260 0.00000 0.01571 0.01800 1.56614 D17 -2.91193 -0.00114 0.00000 -0.01046 -0.01143 -2.92337 D18 -0.09521 0.00019 0.00000 -0.01187 -0.01146 -0.10667 D19 -1.48064 0.00221 0.00000 0.00630 0.01045 -1.47019 D20 0.34246 -0.00153 0.00000 -0.01987 -0.01898 0.32348 D21 -3.12400 -0.00020 0.00000 -0.02128 -0.01900 3.14018 D22 0.92718 0.00318 0.00000 0.01331 0.00882 0.93599 D23 -0.21305 -0.00046 0.00000 0.00247 0.00222 -0.21083 D24 2.99559 0.00074 0.00000 0.00215 0.00096 2.99655 D25 -2.12405 0.00275 0.00000 0.02176 0.01878 -2.10527 D26 3.01891 -0.00089 0.00000 0.01092 0.01219 3.03110 D27 -0.05564 0.00031 0.00000 0.01060 0.01093 -0.04472 D28 0.01026 0.00007 0.00000 -0.02533 -0.02595 -0.01569 D29 3.13527 0.00011 0.00000 -0.01530 -0.01592 3.11934 D30 3.13183 -0.00011 0.00000 0.00948 0.01010 -3.14126 D31 -0.02635 -0.00007 0.00000 0.01950 0.02013 -0.00622 D32 0.10625 -0.00093 0.00000 0.01537 0.01511 0.12136 D33 -3.06737 -0.00083 0.00000 0.02730 0.02795 -3.03942 D34 -3.01615 -0.00076 0.00000 -0.01799 -0.01944 -3.03560 D35 0.09341 -0.00066 0.00000 -0.00606 -0.00660 0.08681 D36 2.10380 -0.00359 0.00000 -0.02246 -0.02049 2.08331 D37 -2.94282 0.00079 0.00000 -0.03495 -0.03549 -2.97831 D38 0.13432 -0.00039 0.00000 -0.03437 -0.03405 0.10026 D39 -1.05648 -0.00376 0.00000 0.01005 0.01316 -1.04332 D40 0.18009 0.00062 0.00000 -0.00245 -0.00185 0.17824 D41 -3.02597 -0.00056 0.00000 -0.00186 -0.00040 -3.02637 D42 3.12514 0.00028 0.00000 0.01134 0.01174 3.13689 D43 -0.00043 0.00012 0.00000 0.01590 0.01630 0.01587 D44 0.01733 0.00009 0.00000 -0.00152 -0.00192 0.01540 D45 -3.10825 -0.00007 0.00000 0.00304 0.00264 -3.10561 D46 1.44982 -0.00107 0.00000 0.05615 0.05147 1.50130 D47 -0.35449 0.00054 0.00000 0.01630 0.01640 -0.33809 D48 3.09866 -0.00087 0.00000 0.01697 0.01626 3.11491 D49 -1.72290 -0.00097 0.00000 0.06776 0.06396 -1.65894 D50 2.75598 0.00064 0.00000 0.02791 0.02889 2.78486 D51 -0.07406 -0.00077 0.00000 0.02858 0.02874 -0.04532 Item Value Threshold Converged? Maximum Force 0.019485 0.000450 NO RMS Force 0.002872 0.000300 NO Maximum Displacement 0.370889 0.001800 NO RMS Displacement 0.056727 0.001200 NO Predicted change in Energy= 1.338903D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.955983 0.095316 -0.206769 2 8 0 0.752631 -0.377315 -0.883794 3 8 0 3.040977 0.092710 -1.155738 4 6 0 -0.018500 -1.372109 1.432371 5 1 0 0.517753 -2.039484 2.103759 6 6 0 -0.893628 -1.967322 0.439576 7 1 0 -0.944686 -3.051572 0.388436 8 6 0 -1.582990 0.294582 -0.329852 9 6 0 -2.374510 1.018811 -1.136455 10 1 0 -2.455067 2.094425 -1.088284 11 1 0 -2.993747 0.583685 -1.906729 12 6 0 -0.709627 0.901611 0.713216 13 6 0 -0.734524 2.204970 1.031203 14 1 0 -0.109777 2.652496 1.786931 15 1 0 -1.400311 2.916853 0.566034 16 6 0 0.195877 -0.033816 1.419684 17 1 0 0.854368 0.421713 2.167263 18 6 0 -1.524291 -1.175332 -0.454816 19 1 0 -2.077294 -1.609324 -1.290229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.459383 0.000000 3 O 1.441444 2.351894 0.000000 4 C 2.956129 2.636073 4.266662 0.000000 5 H 3.458962 3.426871 4.640822 1.087988 0.000000 6 C 3.576663 2.643785 4.719096 1.451127 2.183279 7 H 4.321001 3.413371 5.306268 2.183625 2.470907 8 C 3.546714 2.492673 4.701479 2.886332 3.972838 9 C 4.524414 3.433950 5.494136 4.226836 5.312000 10 H 4.922486 4.054706 5.849608 4.930255 6.009659 11 H 5.256252 4.000657 6.101060 4.881271 5.941015 12 C 2.932909 2.514814 4.267825 2.482870 3.477084 13 C 3.636212 3.542180 4.847552 3.670030 4.553456 14 H 3.844655 4.129925 5.013886 4.041223 4.744349 15 H 4.452303 4.193889 5.537627 4.588587 5.532526 16 C 2.399999 2.394572 3.839713 1.355414 2.143425 17 H 2.637445 3.155590 3.991470 2.125973 2.484921 18 C 3.713271 2.450557 4.789666 2.422313 3.385706 19 H 4.510765 3.113119 5.395526 3.421615 4.294002 6 7 8 9 10 6 C 0.000000 7 H 1.086656 0.000000 8 C 2.486653 3.481395 0.000000 9 C 3.686987 4.575774 1.342245 0.000000 10 H 4.611966 5.562664 2.138965 1.079701 0.000000 11 H 4.052564 4.762512 2.135499 1.079866 1.800657 12 C 2.887821 3.973461 1.489711 2.491356 2.777547 13 C 4.217031 5.299863 2.494383 2.965681 2.732162 14 H 4.875705 5.932053 3.494408 4.042787 3.752158 15 H 4.912014 5.988425 2.777101 2.729486 2.127361 16 C 2.426124 3.386917 2.516563 3.774753 4.224549 17 H 3.427518 4.297037 3.491770 4.657975 4.934461 18 C 1.350896 2.137122 1.476383 2.449851 3.458169 19 H 2.126370 2.486120 2.188953 2.649354 3.728438 11 12 13 14 15 11 H 0.000000 12 C 3.490328 0.000000 13 C 4.045256 1.341819 0.000000 14 H 5.122537 2.139692 1.077828 0.000000 15 H 3.754633 2.135394 1.080015 1.796094 0.000000 16 C 4.649734 1.481235 2.455346 2.728473 3.461644 17 H 5.606392 2.188751 2.644846 2.459800 3.724679 18 C 2.713207 2.518267 3.776033 4.656023 4.219417 19 H 2.455452 3.491289 4.662715 5.612766 4.938653 16 17 18 19 16 C 0.000000 17 H 1.095441 0.000000 18 C 2.788510 3.883796 0.000000 19 H 3.872100 4.967293 1.091822 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 1.867113 0.288473 -0.060328 2 8 0 0.773951 -0.239190 -0.870493 3 8 0 3.016168 0.469455 -0.911608 4 6 0 -0.066381 -1.493714 1.290268 5 1 0 0.482403 -2.160349 1.952200 6 6 0 -0.797262 -2.085028 0.184859 7 1 0 -0.732888 -3.161073 0.047731 8 6 0 -1.653761 0.156655 -0.466837 9 6 0 -2.451180 0.866488 -1.280398 10 1 0 -2.644975 1.921580 -1.158004 11 1 0 -2.961725 0.439905 -2.130975 12 6 0 -0.929693 0.755314 0.689265 13 6 0 -1.112294 2.019064 1.101664 14 1 0 -0.596440 2.459692 1.939194 15 1 0 -1.809908 2.700154 0.637032 16 6 0 0.010083 -0.144675 1.397005 17 1 0 0.559208 0.307812 2.229897 18 6 0 -1.435362 -1.285199 -0.697196 19 1 0 -1.875342 -1.698848 -1.606804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4653890 0.8533369 0.7662011 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7018508993 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998935 -0.037030 -0.000704 0.027501 Ang= -5.29 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) = 0.329399387529E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-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 0.001323219 -0.011765742 -0.052092540 2 8 0.008981382 0.004523588 -0.002443327 3 8 0.016133511 0.008008826 0.017611117 4 6 0.000369170 -0.001150927 0.000548601 5 1 -0.000089624 -0.000074569 0.000282232 6 6 0.000022738 -0.000883050 -0.000671824 7 1 -0.000110771 -0.000145273 -0.000012484 8 6 0.001734978 -0.000193745 0.000158557 9 6 -0.000420597 0.000115958 0.000427367 10 1 0.000067988 0.000024702 -0.000086048 11 1 -0.000010779 -0.000011855 -0.000011357 12 6 -0.000376325 -0.001276281 -0.000645238 13 6 -0.000133279 0.000029064 0.000298454 14 1 0.000004089 -0.000110887 -0.000058641 15 1 0.000087101 0.000019239 -0.000068889 16 6 -0.017055258 0.004748442 0.034785640 17 1 -0.000001654 0.000407810 -0.000172697 18 6 -0.010590449 -0.002788883 0.002493192 19 1 0.000064560 0.000523583 -0.000342117 ------------------------------------------------------------------- Cartesian Forces: Max 0.052092540 RMS 0.009601364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032342125 RMS 0.003596346 Search for a saddle point. Step number 78 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 76 77 78 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 0 0 0 0 0 Eigenvalues --- -0.01742 0.00137 0.00387 0.01131 0.01158 Eigenvalues --- 0.01726 0.01865 0.01951 0.02087 0.02116 Eigenvalues --- 0.02388 0.02774 0.02868 0.03989 0.04465 Eigenvalues --- 0.04556 0.06006 0.07092 0.07891 0.08563 Eigenvalues --- 0.08603 0.09761 0.10363 0.10556 0.10797 Eigenvalues --- 0.10887 0.10915 0.12965 0.15145 0.16012 Eigenvalues --- 0.17752 0.26043 0.26213 0.26846 0.26891 Eigenvalues --- 0.26955 0.27710 0.27937 0.28034 0.35044 Eigenvalues --- 0.36518 0.38551 0.40762 0.46420 0.52856 Eigenvalues --- 0.60241 0.66192 0.75387 0.767381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 A3 D6 D7 D8 1 0.54338 0.47430 0.37897 0.37665 0.36221 D11 D10 D9 A1 D5 1 -0.09477 -0.08400 -0.07682 -0.06990 -0.06374 RFO step: Lambda0=1.928614078D-03 Lambda=-5.28599667D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00341286 RMS(Int)= 0.03210845 Iteration 2 RMS(Cart)= 0.00126265 RMS(Int)= 0.03076196 Iteration 3 RMS(Cart)= 0.00114347 RMS(Int)= 0.02954482 Iteration 4 RMS(Cart)= 0.00104239 RMS(Int)= 0.02843708 Iteration 5 RMS(Cart)= 0.00095565 RMS(Int)= 0.02742298 Iteration 6 RMS(Cart)= 0.00088047 RMS(Int)= 0.02648988 Iteration 7 RMS(Cart)= 0.00081473 RMS(Int)= 0.02562745 Iteration 8 RMS(Cart)= 0.00075682 RMS(Int)= 0.02482718 Iteration 9 RMS(Cart)= 0.00070545 RMS(Int)= 0.02408196 Iteration 10 RMS(Cart)= 0.00065961 RMS(Int)= 0.02338580 Iteration 11 RMS(Cart)= 0.00061848 RMS(Int)= 0.02273359 Iteration 12 RMS(Cart)= 0.00058140 RMS(Int)= 0.02212095 Iteration 13 RMS(Cart)= 0.00054783 RMS(Int)= 0.02154412 Iteration 14 RMS(Cart)= 0.00051730 RMS(Int)= 0.02099980 Iteration 15 RMS(Cart)= 0.00048944 RMS(Int)= 0.02048513 Iteration 16 RMS(Cart)= 0.00046393 RMS(Int)= 0.01999757 Iteration 17 RMS(Cart)= 0.00044050 RMS(Int)= 0.01953491 Iteration 18 RMS(Cart)= 0.00041892 RMS(Int)= 0.01909514 Iteration 19 RMS(Cart)= 0.00039898 RMS(Int)= 0.01867652 Iteration 20 RMS(Cart)= 0.00038052 RMS(Int)= 0.01827747 Iteration 21 RMS(Cart)= 0.00036339 RMS(Int)= 0.01789655 Iteration 22 RMS(Cart)= 0.00034746 RMS(Int)= 0.01753250 Iteration 23 RMS(Cart)= 0.00033261 RMS(Int)= 0.01718416 Iteration 24 RMS(Cart)= 0.00031874 RMS(Int)= 0.01685047 Iteration 25 RMS(Cart)= 0.00030576 RMS(Int)= 0.01653050 Iteration 26 RMS(Cart)= 0.00029360 RMS(Int)= 0.01622336 Iteration 27 RMS(Cart)= 0.00028219 RMS(Int)= 0.01592826 Iteration 28 RMS(Cart)= 0.00027146 RMS(Int)= 0.01564448 Iteration 29 RMS(Cart)= 0.00026136 RMS(Int)= 0.01537135 Iteration 30 RMS(Cart)= 0.00025184 RMS(Int)= 0.01510825 Iteration 31 RMS(Cart)= 0.00024285 RMS(Int)= 0.01485463 Iteration 32 RMS(Cart)= 0.00023435 RMS(Int)= 0.01460994 Iteration 33 RMS(Cart)= 0.00022631 RMS(Int)= 0.01437372 Iteration 34 RMS(Cart)= 0.00021869 RMS(Int)= 0.01414550 Iteration 35 RMS(Cart)= 0.00021146 RMS(Int)= 0.01392489 Iteration 36 RMS(Cart)= 0.00020460 RMS(Int)= 0.01371148 Iteration 37 RMS(Cart)= 0.00019808 RMS(Int)= 0.01350492 Iteration 38 RMS(Cart)= 0.00019188 RMS(Int)= 0.01330487 Iteration 39 RMS(Cart)= 0.00018597 RMS(Int)= 0.01311101 Iteration 40 RMS(Cart)= 0.00018034 RMS(Int)= 0.01292306 Iteration 41 RMS(Cart)= 0.00017497 RMS(Int)= 0.01274074 Iteration 42 RMS(Cart)= 0.00016985 RMS(Int)= 0.01256378 Iteration 43 RMS(Cart)= 0.00016495 RMS(Int)= 0.01239196 Iteration 44 RMS(Cart)= 0.00016026 RMS(Int)= 0.01222504 Iteration 45 RMS(Cart)= 0.00015578 RMS(Int)= 0.01206280 Iteration 46 RMS(Cart)= 0.00015149 RMS(Int)= 0.01190504 Iteration 47 RMS(Cart)= 0.00014738 RMS(Int)= 0.01175159 Iteration 48 RMS(Cart)= 0.00014344 RMS(Int)= 0.01160224 Iteration 49 RMS(Cart)= 0.00013965 RMS(Int)= 0.01145685 Iteration 50 RMS(Cart)= 0.00013602 RMS(Int)= 0.01131523 Iteration 51 RMS(Cart)= 0.00013253 RMS(Int)= 0.01117725 Iteration 52 RMS(Cart)= 0.00012917 RMS(Int)= 0.01104276 Iteration 53 RMS(Cart)= 0.00012594 RMS(Int)= 0.01091163 Iteration 54 RMS(Cart)= 0.00012284 RMS(Int)= 0.01078371 Iteration 55 RMS(Cart)= 0.00011984 RMS(Int)= 0.01065890 Iteration 56 RMS(Cart)= 0.00011696 RMS(Int)= 0.01053706 Iteration 57 RMS(Cart)= 0.00011418 RMS(Int)= 0.01041809 Iteration 58 RMS(Cart)= 0.00011150 RMS(Int)= 0.01030189 Iteration 59 RMS(Cart)= 0.00010891 RMS(Int)= 0.01018834 Iteration 60 RMS(Cart)= 0.00010641 RMS(Int)= 0.01007735 Iteration 61 RMS(Cart)= 0.00010400 RMS(Int)= 0.00996882 Iteration 62 RMS(Cart)= 0.00010166 RMS(Int)= 0.00986267 Iteration 63 RMS(Cart)= 0.00009940 RMS(Int)= 0.00975879 Iteration 64 RMS(Cart)= 0.00009722 RMS(Int)= 0.00965711 Iteration 65 RMS(Cart)= 0.00009510 RMS(Int)= 0.00955753 Iteration 66 RMS(Cart)= 0.00009305 RMS(Int)= 0.00945997 Iteration 67 RMS(Cart)= 0.00009106 RMS(Int)= 0.00936435 Iteration 68 RMS(Cart)= 0.00008913 RMS(Int)= 0.00927057 Iteration 69 RMS(Cart)= 0.00008726 RMS(Int)= 0.00917853 Iteration 70 RMS(Cart)= 0.00008543 RMS(Int)= 0.00908814 Iteration 71 RMS(Cart)= 0.00008366 RMS(Int)= 0.00899927 Iteration 72 RMS(Cart)= 0.00008193 RMS(Int)= 0.00891177 Iteration 73 RMS(Cart)= 0.00008024 RMS(Int)= 0.00882543 Iteration 74 RMS(Cart)= 0.00007858 RMS(Int)= 0.00873996 Iteration 75 RMS(Cart)= 0.00007694 RMS(Int)= 0.00865483 Iteration 76 RMS(Cart)= 0.00007532 RMS(Int)= 0.00856895 Iteration 77 RMS(Cart)= 0.00007367 RMS(Int)= 0.00847909 Iteration 78 RMS(Cart)= 0.00007190 RMS(Int)= 0.00836318 Iteration 79 RMS(Cart)= 0.00002282 RMS(Int)= 0.00832853 Iteration 80 RMS(Cart)= 0.00002258 RMS(Int)= 0.52665563 Iteration 81 RMS(Cart)= 0.00031180 RMS(Int)= 0.00777422 Iteration 82 RMS(Cart)= 0.00001954 RMS(Int)= 0.00775128 Iteration 83 RMS(Cart)= 0.00001940 RMS(Int)= 0.00771545 Iteration 84 RMS(Cart)= 0.00001914 RMS(Int)= 0.52715429 Iteration 85 RMS(Cart)= 0.00028904 RMS(Int)= 0.00706742 Iteration 86 RMS(Cart)= 0.00001508 RMS(Int)= 0.00705177 Iteration 87 RMS(Cart)= 0.00001499 RMS(Int)= 0.00703322 Iteration 88 RMS(Cart)= 0.00001488 RMS(Int)= 0.52787645 Iteration 89 RMS(Cart)= 0.00026764 RMS(Int)= 0.00663158 Iteration 90 RMS(Cart)= 0.00004034 RMS(Int)= 0.00652867 Iteration 91 RMS(Cart)= 0.00001231 RMS(Int)= 0.52831206 Iteration 92 RMS(Cart)= 0.00024737 RMS(Int)= 0.00610229 Iteration 93 RMS(Cart)= 0.00003122 RMS(Int)= 0.00606314 Iteration 94 RMS(Cart)= 0.00000990 RMS(Int)= 0.00597948 Iteration 95 RMS(Cart)= 0.00000662 RMS(Int)= 0.52896659 Iteration 96 RMS(Cart)= 0.00022857 RMS(Int)= 0.00562754 Iteration 97 RMS(Cart)= 0.00002272 RMS(Int)= 0.00560701 Iteration 98 RMS(Cart)= 0.00002246 RMS(Int)= 0.52927008 Iteration 99 RMS(Cart)= 0.00021133 RMS(Int)= 0.00532739 Iteration100 RMS(Cart)= 0.00001994 RMS(Int)= 0.00531049 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 2.15D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00307157 RMS(Int)= 0.02891680 Iteration 2 RMS(Cart)= 0.00107772 RMS(Int)= 0.02777048 Iteration 3 RMS(Cart)= 0.00097814 RMS(Int)= 0.02673176 Iteration 4 RMS(Cart)= 0.00089354 RMS(Int)= 0.02578421 Iteration 5 RMS(Cart)= 0.00082084 RMS(Int)= 0.02491485 Iteration 6 RMS(Cart)= 0.00075776 RMS(Int)= 0.02411321 Iteration 7 RMS(Cart)= 0.00070254 RMS(Int)= 0.02337073 Iteration 8 RMS(Cart)= 0.00065385 RMS(Int)= 0.02268037 Iteration 9 RMS(Cart)= 0.00061061 RMS(Int)= 0.02203620 Iteration 10 RMS(Cart)= 0.00057199 RMS(Int)= 0.02143324 Iteration 11 RMS(Cart)= 0.00053731 RMS(Int)= 0.02086726 Iteration 12 RMS(Cart)= 0.00050601 RMS(Int)= 0.02033462 Iteration 13 RMS(Cart)= 0.00047763 RMS(Int)= 0.01983216 Iteration 14 RMS(Cart)= 0.00045180 RMS(Int)= 0.01935716 Iteration 15 RMS(Cart)= 0.00042820 RMS(Int)= 0.01890722 Iteration 16 RMS(Cart)= 0.00040657 RMS(Int)= 0.01848024 Iteration 17 RMS(Cart)= 0.00038667 RMS(Int)= 0.01807436 Iteration 18 RMS(Cart)= 0.00036832 RMS(Int)= 0.01768792 Iteration 19 RMS(Cart)= 0.00035136 RMS(Int)= 0.01731944 Iteration 20 RMS(Cart)= 0.00033563 RMS(Int)= 0.01696762 Iteration 21 RMS(Cart)= 0.00032101 RMS(Int)= 0.01663126 Iteration 22 RMS(Cart)= 0.00030739 RMS(Int)= 0.01630929 Iteration 23 RMS(Cart)= 0.00029469 RMS(Int)= 0.01600075 Iteration 24 RMS(Cart)= 0.00028281 RMS(Int)= 0.01570475 Iteration 25 RMS(Cart)= 0.00027168 RMS(Int)= 0.01542050 Iteration 26 RMS(Cart)= 0.00026124 RMS(Int)= 0.01514726 Iteration 27 RMS(Cart)= 0.00025143 RMS(Int)= 0.01488438 Iteration 28 RMS(Cart)= 0.00024220 RMS(Int)= 0.01463123 Iteration 29 RMS(Cart)= 0.00023349 RMS(Int)= 0.01438726 Iteration 30 RMS(Cart)= 0.00022527 RMS(Int)= 0.01415194 Iteration 31 RMS(Cart)= 0.00021751 RMS(Int)= 0.01392481 Iteration 32 RMS(Cart)= 0.00021016 RMS(Int)= 0.01370541 Iteration 33 RMS(Cart)= 0.00020319 RMS(Int)= 0.01349335 Iteration 34 RMS(Cart)= 0.00019659 RMS(Int)= 0.01328823 Iteration 35 RMS(Cart)= 0.00019031 RMS(Int)= 0.01308971 Iteration 36 RMS(Cart)= 0.00018435 RMS(Int)= 0.01289745 Iteration 37 RMS(Cart)= 0.00017868 RMS(Int)= 0.01271117 Iteration 38 RMS(Cart)= 0.00017328 RMS(Int)= 0.01253055 Iteration 39 RMS(Cart)= 0.00016813 RMS(Int)= 0.01235535 Iteration 40 RMS(Cart)= 0.00016322 RMS(Int)= 0.01218531 Iteration 41 RMS(Cart)= 0.00015852 RMS(Int)= 0.01202020 Iteration 42 RMS(Cart)= 0.00015404 RMS(Int)= 0.01185979 Iteration 43 RMS(Cart)= 0.00014975 RMS(Int)= 0.01170388 Iteration 44 RMS(Cart)= 0.00014565 RMS(Int)= 0.01155228 Iteration 45 RMS(Cart)= 0.00014172 RMS(Int)= 0.01140481 Iteration 46 RMS(Cart)= 0.00013795 RMS(Int)= 0.01126128 Iteration 47 RMS(Cart)= 0.00013434 RMS(Int)= 0.01112155 Iteration 48 RMS(Cart)= 0.00013087 RMS(Int)= 0.01098545 Iteration 49 RMS(Cart)= 0.00012754 RMS(Int)= 0.01085284 Iteration 50 RMS(Cart)= 0.00012434 RMS(Int)= 0.01072359 Iteration 51 RMS(Cart)= 0.00012126 RMS(Int)= 0.01059756 Iteration 52 RMS(Cart)= 0.00011830 RMS(Int)= 0.01047463 Iteration 53 RMS(Cart)= 0.00011545 RMS(Int)= 0.01035469 Iteration 54 RMS(Cart)= 0.00011271 RMS(Int)= 0.01023762 Iteration 55 RMS(Cart)= 0.00011006 RMS(Int)= 0.01012331 Iteration 56 RMS(Cart)= 0.00010752 RMS(Int)= 0.01001168 Iteration 57 RMS(Cart)= 0.00010506 RMS(Int)= 0.00990263 Iteration 58 RMS(Cart)= 0.00010268 RMS(Int)= 0.00979605 Iteration 59 RMS(Cart)= 0.00010039 RMS(Int)= 0.00969188 Iteration 60 RMS(Cart)= 0.00009818 RMS(Int)= 0.00959001 Iteration 61 RMS(Cart)= 0.00009604 RMS(Int)= 0.00949039 Iteration 62 RMS(Cart)= 0.00009397 RMS(Int)= 0.00939293 Iteration 63 RMS(Cart)= 0.00009197 RMS(Int)= 0.00929756 Iteration 64 RMS(Cart)= 0.00009004 RMS(Int)= 0.00920421 Iteration 65 RMS(Cart)= 0.00008817 RMS(Int)= 0.00911282 Iteration 66 RMS(Cart)= 0.00008635 RMS(Int)= 0.00902333 Iteration 67 RMS(Cart)= 0.00008460 RMS(Int)= 0.00893567 Iteration 68 RMS(Cart)= 0.00008290 RMS(Int)= 0.00884979 Iteration 69 RMS(Cart)= 0.00008125 RMS(Int)= 0.00876563 Iteration 70 RMS(Cart)= 0.00007965 RMS(Int)= 0.00868315 Iteration 71 RMS(Cart)= 0.00007810 RMS(Int)= 0.00860228 Iteration 72 RMS(Cart)= 0.00007659 RMS(Int)= 0.00852299 Iteration 73 RMS(Cart)= 0.00007513 RMS(Int)= 0.00844522 Iteration 74 RMS(Cart)= 0.00007371 RMS(Int)= 0.00836894 Iteration 75 RMS(Cart)= 0.00007233 RMS(Int)= 0.00829410 Iteration 76 RMS(Cart)= 0.00007099 RMS(Int)= 0.00822065 Iteration 77 RMS(Cart)= 0.00006969 RMS(Int)= 0.00814856 Iteration 78 RMS(Cart)= 0.00006842 RMS(Int)= 0.00807780 Iteration 79 RMS(Cart)= 0.00006719 RMS(Int)= 0.00800831 Iteration 80 RMS(Cart)= 0.00006600 RMS(Int)= 0.00794008 Iteration 81 RMS(Cart)= 0.00006483 RMS(Int)= 0.00787306 Iteration 82 RMS(Cart)= 0.00006370 RMS(Int)= 0.00780722 Iteration 83 RMS(Cart)= 0.00006259 RMS(Int)= 0.00774254 Iteration 84 RMS(Cart)= 0.00006152 RMS(Int)= 0.00767897 Iteration 85 RMS(Cart)= 0.00006047 RMS(Int)= 0.00761649 Iteration 86 RMS(Cart)= 0.00005945 RMS(Int)= 0.00755508 Iteration 87 RMS(Cart)= 0.00005846 RMS(Int)= 0.00749470 Iteration 88 RMS(Cart)= 0.00005749 RMS(Int)= 0.00743534 Iteration 89 RMS(Cart)= 0.00005655 RMS(Int)= 0.00737695 Iteration 90 RMS(Cart)= 0.00005563 RMS(Int)= 0.00731953 Iteration 91 RMS(Cart)= 0.00005473 RMS(Int)= 0.00726304 Iteration 92 RMS(Cart)= 0.00005385 RMS(Int)= 0.00720746 Iteration 93 RMS(Cart)= 0.00005300 RMS(Int)= 0.00715277 Iteration 94 RMS(Cart)= 0.00005216 RMS(Int)= 0.00709895 Iteration 95 RMS(Cart)= 0.00005135 RMS(Int)= 0.00704598 Iteration 96 RMS(Cart)= 0.00005055 RMS(Int)= 0.00699383 Iteration 97 RMS(Cart)= 0.00004978 RMS(Int)= 0.00694249 Iteration 98 RMS(Cart)= 0.00004902 RMS(Int)= 0.00689195 Iteration 99 RMS(Cart)= 0.00004828 RMS(Int)= 0.00684217 Iteration100 RMS(Cart)= 0.00004755 RMS(Int)= 0.00679314 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 1.89D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00273029 RMS(Int)= 0.02572041 Iteration 2 RMS(Cart)= 0.00106616 RMS(Int)= 0.02458608 Iteration 3 RMS(Cart)= 0.00095082 RMS(Int)= 0.02357645 Iteration 4 RMS(Cart)= 0.00085488 RMS(Int)= 0.02267022 Iteration 5 RMS(Cart)= 0.00077410 RMS(Int)= 0.02185082 Iteration 6 RMS(Cart)= 0.00070536 RMS(Int)= 0.02110513 Iteration 7 RMS(Cart)= 0.00064632 RMS(Int)= 0.02042264 Iteration 8 RMS(Cart)= 0.00059518 RMS(Int)= 0.01979481 Iteration 9 RMS(Cart)= 0.00055053 RMS(Int)= 0.01921460 Iteration 10 RMS(Cart)= 0.00051128 RMS(Int)= 0.01867621 Iteration 11 RMS(Cart)= 0.00047656 RMS(Int)= 0.01817475 Iteration 12 RMS(Cart)= 0.00044567 RMS(Int)= 0.01770613 Iteration 13 RMS(Cart)= 0.00041804 RMS(Int)= 0.01726684 Iteration 14 RMS(Cart)= 0.00039321 RMS(Int)= 0.01685389 Iteration 15 RMS(Cart)= 0.00037078 RMS(Int)= 0.01646471 Iteration 16 RMS(Cart)= 0.00035045 RMS(Int)= 0.01609706 Iteration 17 RMS(Cart)= 0.00033195 RMS(Int)= 0.01574898 Iteration 18 RMS(Cart)= 0.00031505 RMS(Int)= 0.01541878 Iteration 19 RMS(Cart)= 0.00029955 RMS(Int)= 0.01510495 Iteration 20 RMS(Cart)= 0.00028531 RMS(Int)= 0.01480616 Iteration 21 RMS(Cart)= 0.00027218 RMS(Int)= 0.01452124 Iteration 22 RMS(Cart)= 0.00026004 RMS(Int)= 0.01424912 Iteration 23 RMS(Cart)= 0.00024878 RMS(Int)= 0.01398887 Iteration 24 RMS(Cart)= 0.00023833 RMS(Int)= 0.01373963 Iteration 25 RMS(Cart)= 0.00022859 RMS(Int)= 0.01350066 Iteration 26 RMS(Cart)= 0.00021950 RMS(Int)= 0.01327126 Iteration 27 RMS(Cart)= 0.00021101 RMS(Int)= 0.01305080 Iteration 28 RMS(Cart)= 0.00020305 RMS(Int)= 0.01283872 Iteration 29 RMS(Cart)= 0.00019558 RMS(Int)= 0.01263449 Iteration 30 RMS(Cart)= 0.00018855 RMS(Int)= 0.01243765 Iteration 31 RMS(Cart)= 0.00018194 RMS(Int)= 0.01224776 Iteration 32 RMS(Cart)= 0.00017571 RMS(Int)= 0.01206442 Iteration 33 RMS(Cart)= 0.00016982 RMS(Int)= 0.01188727 Iteration 34 RMS(Cart)= 0.00016425 RMS(Int)= 0.01171597 Iteration 35 RMS(Cart)= 0.00015898 RMS(Int)= 0.01155020 Iteration 36 RMS(Cart)= 0.00015398 RMS(Int)= 0.01138969 Iteration 37 RMS(Cart)= 0.00014923 RMS(Int)= 0.01123415 Iteration 38 RMS(Cart)= 0.00014472 RMS(Int)= 0.01108334 Iteration 39 RMS(Cart)= 0.00014043 RMS(Int)= 0.01093704 Iteration 40 RMS(Cart)= 0.00013635 RMS(Int)= 0.01079501 Iteration 41 RMS(Cart)= 0.00013245 RMS(Int)= 0.01065707 Iteration 42 RMS(Cart)= 0.00012874 RMS(Int)= 0.01052303 Iteration 43 RMS(Cart)= 0.00012519 RMS(Int)= 0.01039271 Iteration 44 RMS(Cart)= 0.00012180 RMS(Int)= 0.01026593 Iteration 45 RMS(Cart)= 0.00011856 RMS(Int)= 0.01014256 Iteration 46 RMS(Cart)= 0.00011545 RMS(Int)= 0.01002244 Iteration 47 RMS(Cart)= 0.00011247 RMS(Int)= 0.00990544 Iteration 48 RMS(Cart)= 0.00010962 RMS(Int)= 0.00979143 Iteration 49 RMS(Cart)= 0.00010688 RMS(Int)= 0.00968029 Iteration 50 RMS(Cart)= 0.00010425 RMS(Int)= 0.00957190 Iteration 51 RMS(Cart)= 0.00010172 RMS(Int)= 0.00946615 Iteration 52 RMS(Cart)= 0.00009930 RMS(Int)= 0.00936294 Iteration 53 RMS(Cart)= 0.00009696 RMS(Int)= 0.00926219 Iteration 54 RMS(Cart)= 0.00009471 RMS(Int)= 0.00916378 Iteration 55 RMS(Cart)= 0.00009254 RMS(Int)= 0.00906764 Iteration 56 RMS(Cart)= 0.00009045 RMS(Int)= 0.00897369 Iteration 57 RMS(Cart)= 0.00008844 RMS(Int)= 0.00888185 Iteration 58 RMS(Cart)= 0.00008649 RMS(Int)= 0.00879203 Iteration 59 RMS(Cart)= 0.00008462 RMS(Int)= 0.00870418 Iteration 60 RMS(Cart)= 0.00008281 RMS(Int)= 0.00861822 Iteration 61 RMS(Cart)= 0.00008106 RMS(Int)= 0.00853409 Iteration 62 RMS(Cart)= 0.00007936 RMS(Int)= 0.00845173 Iteration 63 RMS(Cart)= 0.00007773 RMS(Int)= 0.00837108 Iteration 64 RMS(Cart)= 0.00007614 RMS(Int)= 0.00829209 Iteration 65 RMS(Cart)= 0.00007461 RMS(Int)= 0.00821470 Iteration 66 RMS(Cart)= 0.00007313 RMS(Int)= 0.00813886 Iteration 67 RMS(Cart)= 0.00007169 RMS(Int)= 0.00806452 Iteration 68 RMS(Cart)= 0.00007030 RMS(Int)= 0.00799164 Iteration 69 RMS(Cart)= 0.00006894 RMS(Int)= 0.00792017 Iteration 70 RMS(Cart)= 0.00006763 RMS(Int)= 0.00785006 Iteration 71 RMS(Cart)= 0.00006636 RMS(Int)= 0.00778129 Iteration 72 RMS(Cart)= 0.00006513 RMS(Int)= 0.00771380 Iteration 73 RMS(Cart)= 0.00006393 RMS(Int)= 0.00764757 Iteration 74 RMS(Cart)= 0.00006277 RMS(Int)= 0.00758255 Iteration 75 RMS(Cart)= 0.00006163 RMS(Int)= 0.00751871 Iteration 76 RMS(Cart)= 0.00006054 RMS(Int)= 0.00745602 Iteration 77 RMS(Cart)= 0.00005947 RMS(Int)= 0.00739445 Iteration 78 RMS(Cart)= 0.00005843 RMS(Int)= 0.00733395 Iteration 79 RMS(Cart)= 0.00005742 RMS(Int)= 0.00727452 Iteration 80 RMS(Cart)= 0.00005643 RMS(Int)= 0.00721611 Iteration 81 RMS(Cart)= 0.00005548 RMS(Int)= 0.00715870 Iteration 82 RMS(Cart)= 0.00005454 RMS(Int)= 0.00710226 Iteration 83 RMS(Cart)= 0.00005364 RMS(Int)= 0.00704677 Iteration 84 RMS(Cart)= 0.00005275 RMS(Int)= 0.00699220 Iteration 85 RMS(Cart)= 0.00005189 RMS(Int)= 0.00693853 Iteration 86 RMS(Cart)= 0.00005105 RMS(Int)= 0.00688574 Iteration 87 RMS(Cart)= 0.00005023 RMS(Int)= 0.00683380 Iteration 88 RMS(Cart)= 0.00004943 RMS(Int)= 0.00678269 Iteration 89 RMS(Cart)= 0.00004865 RMS(Int)= 0.00673240 Iteration 90 RMS(Cart)= 0.00004790 RMS(Int)= 0.00668290 Iteration 91 RMS(Cart)= 0.00004715 RMS(Int)= 0.00663417 Iteration 92 RMS(Cart)= 0.00004643 RMS(Int)= 0.00658620 Iteration 93 RMS(Cart)= 0.00004572 RMS(Int)= 0.00653896 Iteration 94 RMS(Cart)= 0.00004503 RMS(Int)= 0.00649244 Iteration 95 RMS(Cart)= 0.00004436 RMS(Int)= 0.00644663 Iteration 96 RMS(Cart)= 0.00004370 RMS(Int)= 0.00640150 Iteration 97 RMS(Cart)= 0.00004306 RMS(Int)= 0.00635704 Iteration 98 RMS(Cart)= 0.00004243 RMS(Int)= 0.00631323 Iteration 99 RMS(Cart)= 0.00004182 RMS(Int)= 0.00627007 Iteration100 RMS(Cart)= 0.00004122 RMS(Int)= 0.00622753 New curvilinear step not converged. ITry= 3 IFail=1 DXMaxC= 1.67D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00283355 RMS(Int)= 0.02201368 Iteration 2 RMS(Cart)= 0.00258180 RMS(Int)= 0.01919942 Iteration 3 RMS(Cart)= 0.00241827 RMS(Int)= 0.01657591 Iteration 4 RMS(Cart)= 0.00231963 RMS(Int)= 0.01406962 Iteration 5 RMS(Cart)= 0.00227058 RMS(Int)= 0.01162573 Iteration 6 RMS(Cart)= 0.00226108 RMS(Int)= 0.00920274 Iteration 7 RMS(Cart)= 0.00228536 RMS(Int)= 0.00677040 Iteration 8 RMS(Cart)= 0.00234091 RMS(Int)= 0.00431819 Iteration 9 RMS(Cart)= 0.00241067 RMS(Int)= 0.00195434 Iteration 10 RMS(Cart)= 0.00203494 RMS(Int)= 0.00067463 Iteration 11 RMS(Cart)= 0.00009927 RMS(Int)= 0.00061917 Iteration 12 RMS(Cart)= 0.00000498 RMS(Int)= 0.00061916 Iteration 13 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061916 Iteration 1 RMS(Cart)= 0.00008269 RMS(Int)= 0.00003532 Iteration 2 RMS(Cart)= 0.00001888 RMS(Int)= 0.00003845 Iteration 3 RMS(Cart)= 0.00000469 RMS(Int)= 0.00004009 Iteration 4 RMS(Cart)= 0.00000117 RMS(Int)= 0.00004054 Iteration 5 RMS(Cart)= 0.00000029 RMS(Int)= 0.00004065 ITry= 4 IFail=0 DXMaxC= 1.87D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75783 0.00134 0.00000 0.00223 0.00148 2.75932 R2 2.72393 0.00054 0.00000 0.00385 0.00270 2.72663 R3 4.53534 0.03234 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01328 0.00000 0.00000 0.00000 4.63088 R5 2.05600 0.00018 0.00000 -0.00027 -0.00019 2.05581 R6 2.74223 0.00117 0.00000 0.00469 0.00335 2.74558 R7 2.56136 0.00120 0.00000 0.00539 0.00378 2.56514 R8 2.05348 0.00015 0.00000 -0.00010 -0.00007 2.05341 R9 2.55282 0.00117 0.00000 -0.00107 -0.00070 2.55212 R10 2.53647 0.00009 0.00000 0.00081 0.00056 2.53704 R11 2.81515 -0.00128 0.00000 -0.00487 -0.00309 2.81205 R12 2.78996 -0.00094 0.00000 0.00129 0.00110 2.79106 R13 2.04034 0.00002 0.00000 0.00007 0.00005 2.04039 R14 2.04065 0.00002 0.00000 0.00017 0.00012 2.04077 R15 2.53567 -0.00002 0.00000 0.00121 0.00085 2.53652 R16 2.79913 -0.00078 0.00000 -0.00553 -0.00381 2.79531 R17 2.03680 -0.00008 0.00000 -0.00044 -0.00031 2.03649 R18 2.04093 -0.00001 0.00000 -0.00026 -0.00018 2.04075 R19 2.07008 0.00005 0.00000 0.00036 0.00025 2.07033 R20 2.06324 0.00002 0.00000 0.00036 0.00025 2.06350 A1 1.89089 0.00391 0.00000 -0.01403 -0.00420 1.88669 A2 1.25797 -0.00332 0.00000 -0.00545 -0.00304 1.25493 A3 3.07961 -0.00446 0.00000 0.08206 0.05701 3.13662 A4 2.48224 0.00183 0.00000 0.01554 0.00875 2.49100 A5 2.05763 0.00051 0.00000 0.00005 -0.00001 2.05762 A6 2.13350 0.00059 0.00000 -0.00025 -0.00017 2.13332 A7 2.08745 -0.00108 0.00000 0.00022 0.00018 2.08763 A8 2.05986 0.00018 0.00000 0.00252 0.00173 2.06159 A9 2.08751 0.00001 0.00000 -0.00379 -0.00256 2.08495 A10 2.13161 -0.00013 0.00000 0.00131 0.00086 2.13247 A11 2.14912 -0.00013 0.00000 -0.00197 -0.00141 2.14771 A12 2.10573 0.00015 0.00000 -0.00167 -0.00121 2.10452 A13 2.02824 -0.00002 0.00000 0.00356 0.00256 2.03079 A14 2.15881 0.00003 0.00000 0.00027 0.00019 2.15900 A15 2.15243 -0.00002 0.00000 -0.00013 -0.00009 2.15234 A16 1.97193 -0.00001 0.00000 -0.00013 -0.00009 1.97183 A17 2.15418 -0.00018 0.00000 0.00200 0.00145 2.15564 A18 2.02084 0.00083 0.00000 -0.00084 -0.00068 2.02016 A19 2.10800 -0.00065 0.00000 -0.00111 -0.00074 2.10726 A20 2.16363 -0.00013 0.00000 -0.00096 -0.00067 2.16296 A21 2.15270 0.00007 0.00000 0.00062 0.00043 2.15314 A22 1.96669 0.00006 0.00000 0.00036 0.00025 1.96694 A23 1.74717 -0.00056 0.00000 0.01894 0.01276 1.75994 A24 1.66205 -0.00120 0.00000 -0.01785 -0.01282 1.64923 A25 1.57006 0.00109 0.00000 -0.00336 -0.00177 1.56829 A26 2.13095 0.00027 0.00000 0.00194 0.00140 2.13236 A27 2.09356 0.00045 0.00000 0.00219 0.00146 2.09502 A28 2.01568 -0.00051 0.00000 -0.00383 -0.00258 2.01310 A29 1.44350 0.00158 0.00000 -0.01242 -0.00841 1.43509 A30 1.29485 0.00124 0.00000 0.00989 0.00691 1.30176 A31 2.05568 -0.00241 0.00000 0.00197 0.00114 2.05682 A32 2.14864 0.00013 0.00000 0.00083 0.00043 2.14907 A33 2.10599 0.00003 0.00000 0.00686 0.00481 2.11080 A34 2.02682 -0.00020 0.00000 -0.00760 -0.00519 2.02163 D1 2.90534 -0.00400 0.00000 0.17468 0.12272 3.02806 D2 -0.17147 0.00073 0.00000 0.09006 0.06317 -0.10830 D3 1.13920 0.00024 0.00000 -0.05061 -0.03515 1.10405 D4 -1.02387 0.00041 0.00000 -0.05206 -0.03592 -1.05979 D5 -3.04147 0.00087 0.00000 -0.04710 -0.03267 -3.07414 D6 -0.55915 -0.00160 0.00000 0.12261 0.08575 -0.47340 D7 -2.72222 -0.00142 0.00000 0.12116 0.08498 -2.63725 D8 1.54336 -0.00097 0.00000 0.12612 0.08823 1.63159 D9 -0.84815 -0.00010 0.00000 -0.10478 -0.07329 -0.92145 D10 1.37691 -0.00115 0.00000 -0.10196 -0.07164 1.30527 D11 -2.95847 -0.00058 0.00000 -0.10627 -0.07447 -3.03294 D12 -0.03868 0.00070 0.00000 -0.00508 -0.00337 -0.04205 D13 -3.08404 0.00011 0.00000 -0.00559 -0.00370 -3.08775 D14 3.00219 0.00091 0.00000 -0.00490 -0.00338 2.99881 D15 -0.04317 0.00032 0.00000 -0.00541 -0.00371 -0.04688 D16 1.56614 0.00133 0.00000 0.00717 0.00552 1.57166 D17 -2.92337 -0.00044 0.00000 -0.00111 -0.00099 -2.92436 D18 -0.10667 0.00027 0.00000 -0.00071 -0.00040 -0.10707 D19 -1.47019 0.00112 0.00000 0.00696 0.00552 -1.46467 D20 0.32348 -0.00065 0.00000 -0.00132 -0.00099 0.32249 D21 3.14018 0.00006 0.00000 -0.00092 -0.00040 3.13978 D22 0.93599 0.00264 0.00000 0.00776 0.00562 0.94161 D23 -0.21083 -0.00010 0.00000 0.00516 0.00353 -0.20730 D24 2.99655 0.00077 0.00000 0.00375 0.00268 2.99923 D25 -2.10527 0.00201 0.00000 0.00718 0.00523 -2.10004 D26 3.03110 -0.00073 0.00000 0.00458 0.00314 3.03424 D27 -0.04472 0.00013 0.00000 0.00317 0.00230 -0.04242 D28 -0.01569 0.00038 0.00000 -0.00364 -0.00256 -0.01825 D29 3.11934 0.00028 0.00000 -0.00274 -0.00193 3.11742 D30 -3.14126 -0.00019 0.00000 0.00225 0.00158 -3.13967 D31 -0.00622 -0.00028 0.00000 0.00315 0.00221 -0.00401 D32 0.12136 -0.00082 0.00000 -0.00673 -0.00491 0.11646 D33 -3.03942 -0.00094 0.00000 -0.00357 -0.00264 -3.04205 D34 -3.03560 -0.00028 0.00000 -0.01241 -0.00892 -3.04451 D35 0.08681 -0.00039 0.00000 -0.00925 -0.00665 0.08016 D36 2.08331 -0.00221 0.00000 0.00662 0.00427 2.08758 D37 -2.97831 0.00078 0.00000 -0.00221 -0.00145 -2.97977 D38 0.10026 -0.00005 0.00000 -0.00037 -0.00031 0.09996 D39 -1.04332 -0.00274 0.00000 0.01215 0.00818 -1.03514 D40 0.17824 0.00025 0.00000 0.00332 0.00245 0.18069 D41 -3.02637 -0.00057 0.00000 0.00517 0.00360 -3.02277 D42 3.13689 -0.00003 0.00000 0.00408 0.00289 3.13977 D43 0.01587 -0.00015 0.00000 0.00261 0.00186 0.01773 D44 0.01540 0.00007 0.00000 0.00076 0.00051 0.01591 D45 -3.10561 -0.00004 0.00000 -0.00070 -0.00052 -3.10613 D46 1.50130 -0.00096 0.00000 0.02043 0.01363 1.51492 D47 -0.33809 0.00045 0.00000 0.00905 0.00648 -0.33161 D48 3.11491 -0.00039 0.00000 0.00767 0.00525 3.12016 D49 -1.65894 -0.00107 0.00000 0.02354 0.01585 -1.64308 D50 2.78486 0.00034 0.00000 0.01216 0.00871 2.79357 D51 -0.04532 -0.00049 0.00000 0.01078 0.00748 -0.03784 Item Value Threshold Converged? Maximum Force 0.004581 0.000450 NO RMS Force 0.000768 0.000300 NO Maximum Displacement 0.186621 0.001800 NO RMS Displacement 0.023842 0.001200 NO Predicted change in Energy= 6.685894D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.950602 0.108093 -0.200729 2 8 0 0.760304 -0.411854 -0.867764 3 8 0 3.010636 0.191465 -1.176053 4 6 0 -0.029341 -1.381057 1.439344 5 1 0 0.501313 -2.048713 2.114730 6 6 0 -0.903525 -1.976161 0.443067 7 1 0 -0.957399 -3.060193 0.390981 8 6 0 -1.580265 0.289744 -0.327351 9 6 0 -2.366661 1.016620 -1.137075 10 1 0 -2.441654 2.092777 -1.091526 11 1 0 -2.987330 0.582985 -1.907129 12 6 0 -0.704704 0.895803 0.712097 13 6 0 -0.716712 2.201857 1.021555 14 1 0 -0.086951 2.647561 1.773960 15 1 0 -1.374960 2.917531 0.551719 16 6 0 0.190811 -0.041701 1.424292 17 1 0 0.847374 0.414567 2.173307 18 6 0 -1.528897 -1.181076 -0.451732 19 1 0 -2.084007 -1.607351 -1.289889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.460168 0.000000 3 O 1.442871 2.350112 0.000000 4 C 2.971125 2.624051 4.307503 0.000000 5 H 3.480460 3.411987 4.705778 1.087889 0.000000 6 C 3.592302 2.633185 4.758236 1.452899 2.184786 7 H 4.341039 3.398329 5.364156 2.186288 2.474316 8 C 3.537803 2.502509 4.669724 2.884121 3.970530 9 C 4.510092 3.448330 5.440379 4.224910 5.309970 10 H 4.901470 4.071337 5.774911 4.928700 6.007751 11 H 5.245998 4.014318 6.055027 4.879144 5.939008 12 C 2.916229 2.520353 4.226695 2.483767 3.477360 13 C 3.604496 3.547195 4.771192 3.672098 4.554774 14 H 3.807876 4.129960 4.932547 4.042902 4.745226 15 H 4.417973 4.202272 5.445188 4.590908 5.534166 16 C 2.399999 2.390577 3.842860 1.357413 2.145045 17 H 2.635732 3.152565 3.993455 2.128755 2.488160 18 C 3.719123 2.450557 4.797486 2.421741 3.385450 19 H 4.517420 3.114082 5.404080 3.423679 4.297687 6 7 8 9 10 6 C 0.000000 7 H 1.086618 0.000000 8 C 2.487137 3.482246 0.000000 9 C 3.687053 4.576175 1.342543 0.000000 10 H 4.612708 5.563627 2.139365 1.079729 0.000000 11 H 4.051530 4.761793 2.135772 1.079931 1.800678 12 C 2.891382 3.977044 1.488075 2.489204 2.775392 13 C 4.222012 5.305160 2.494282 2.964254 2.729915 14 H 4.880254 5.937067 3.493536 4.041185 3.750123 15 H 4.917549 5.994446 2.778521 2.729279 2.125631 16 C 2.429508 3.390783 2.512929 3.771114 4.220806 17 H 3.431466 4.302075 3.487449 4.653077 4.928816 18 C 1.350524 2.137254 1.476964 2.449778 3.458407 19 H 2.129013 2.491048 2.186140 2.643571 3.722662 11 12 13 14 15 11 H 0.000000 12 C 3.488350 0.000000 13 C 4.043963 1.342268 0.000000 14 H 5.121043 2.139585 1.077666 0.000000 15 H 3.754434 2.135965 1.079919 1.796030 0.000000 16 C 4.646415 1.479216 2.453435 2.726087 3.459780 17 H 5.602078 2.185330 2.639565 2.453305 3.719294 18 C 2.712401 2.519369 3.778155 4.657400 4.222463 19 H 2.448378 3.489443 4.660723 5.610676 4.936479 16 17 18 19 16 C 0.000000 17 H 1.095573 0.000000 18 C 2.788375 3.883757 0.000000 19 H 3.872058 4.967381 1.091955 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 1.870673 0.244487 -0.050679 2 8 0 0.778138 -0.279454 -0.865505 3 8 0 2.994577 0.500032 -0.918674 4 6 0 -0.115219 -1.536708 1.257434 5 1 0 0.409174 -2.235494 1.905673 6 6 0 -0.862155 -2.079633 0.135724 7 1 0 -0.831040 -3.153289 -0.028691 8 6 0 -1.643187 0.205383 -0.459711 9 6 0 -2.415729 0.960254 -1.257062 10 1 0 -2.573862 2.018295 -1.110922 11 1 0 -2.940324 0.570372 -2.116739 12 6 0 -0.899072 0.754711 0.706007 13 6 0 -1.032316 2.017154 1.142091 14 1 0 -0.498199 2.421474 1.986252 15 1 0 -1.703199 2.733478 0.691512 16 6 0 0.005237 -0.191664 1.394976 17 1 0 0.565480 0.225261 2.239121 18 6 0 -1.473033 -1.237489 -0.725402 19 1 0 -1.927674 -1.608559 -1.646257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4542904 0.8603448 0.7685715 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7906684316 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999853 -0.012937 -0.000857 0.011216 Ang= -1.96 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) = 0.334968818015E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-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 0.001713526 -0.011632020 -0.053562794 2 8 0.009787457 0.003346842 -0.001919389 3 8 0.015450398 0.008668755 0.018282046 4 6 0.000159731 0.000524008 -0.000073225 5 1 -0.000121712 0.000045310 0.000186936 6 6 0.000653373 -0.000137702 0.000273533 7 1 -0.000041031 -0.000014788 0.000118231 8 6 0.001142113 -0.000282092 -0.000890290 9 6 -0.000444427 -0.000061647 0.000507654 10 1 0.000067911 0.000013359 -0.000072810 11 1 -0.000012893 0.000005705 0.000002351 12 6 -0.000631283 -0.000326504 -0.000420931 13 6 -0.000227866 -0.000178818 0.000083877 14 1 -0.000027935 -0.000039077 0.000053838 15 1 0.000060855 0.000016693 -0.000081943 16 6 -0.016930842 0.002098473 0.035492087 17 1 0.000061791 -0.000096646 -0.000027491 18 6 -0.010913369 -0.002024985 0.002172163 19 1 0.000254203 0.000075134 -0.000123840 ------------------------------------------------------------------- Cartesian Forces: Max 0.053562794 RMS 0.009777419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032822255 RMS 0.003568378 Search for a saddle point. Step number 79 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 76 78 79 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 0 0 0 0 0 0 Eigenvalues --- -0.02378 0.00065 0.00145 0.01119 0.01156 Eigenvalues --- 0.01726 0.01866 0.01951 0.02087 0.02131 Eigenvalues --- 0.02430 0.02800 0.03262 0.04012 0.04466 Eigenvalues --- 0.04558 0.06034 0.07167 0.07897 0.08563 Eigenvalues --- 0.08605 0.09824 0.10367 0.10566 0.10799 Eigenvalues --- 0.10896 0.10918 0.12962 0.15166 0.16014 Eigenvalues --- 0.17762 0.26044 0.26214 0.26846 0.26891 Eigenvalues --- 0.26955 0.27709 0.27937 0.28035 0.35111 Eigenvalues --- 0.36511 0.38556 0.40762 0.46429 0.52849 Eigenvalues --- 0.60197 0.66176 0.75387 0.767441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 A3 D7 D6 D8 1 0.51244 0.47603 0.41131 0.40993 0.39133 D11 D5 D10 D38 D9 1 -0.04542 -0.04047 -0.04027 -0.03504 -0.03152 RFO step: Lambda0=3.788565370D-05 Lambda=-1.00525831D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01725349 RMS(Int)= 0.00047764 Iteration 2 RMS(Cart)= 0.00040758 RMS(Int)= 0.00021906 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00021904 Iteration 1 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75932 0.00095 0.00000 0.00288 0.00289 2.76220 R2 2.72663 -0.00051 0.00000 -0.00065 -0.00065 2.72598 R3 4.53534 0.03282 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01327 0.00000 0.00000 0.00000 4.63088 R5 2.05581 0.00003 0.00000 0.00017 0.00017 2.05598 R6 2.74558 -0.00013 0.00000 -0.00198 -0.00205 2.74353 R7 2.56514 -0.00103 0.00000 -0.00287 -0.00292 2.56222 R8 2.05341 0.00001 0.00000 0.00003 0.00003 2.05344 R9 2.55212 0.00090 0.00000 0.00208 0.00206 2.55419 R10 2.53704 -0.00006 0.00000 0.00039 0.00039 2.53743 R11 2.81205 -0.00042 0.00000 -0.00243 -0.00238 2.80968 R12 2.79106 -0.00091 0.00000 -0.00550 -0.00542 2.78564 R13 2.04039 0.00001 0.00000 0.00005 0.00005 2.04044 R14 2.04077 0.00000 0.00000 0.00015 0.00015 2.04093 R15 2.53652 -0.00018 0.00000 0.00018 0.00018 2.53670 R16 2.79531 0.00035 0.00000 0.00207 0.00203 2.79734 R17 2.03649 0.00001 0.00000 0.00003 0.00003 2.03652 R18 2.04075 0.00001 0.00000 -0.00001 -0.00001 2.04074 R19 2.07033 -0.00002 0.00000 -0.00012 -0.00012 2.07021 R20 2.06350 -0.00006 0.00000 0.00000 0.00000 2.06350 A1 1.88669 0.00358 0.00000 0.00180 0.00250 1.88920 A2 1.25493 -0.00357 0.00000 -0.00197 -0.00272 1.25221 A3 3.13662 -0.00090 0.00000 -0.00122 -0.00128 3.13534 A4 2.49100 0.00205 0.00000 0.00630 0.00477 2.49577 A5 2.05762 0.00021 0.00000 0.00228 0.00230 2.05992 A6 2.13332 0.00022 0.00000 0.00069 0.00072 2.13404 A7 2.08763 -0.00042 0.00000 -0.00255 -0.00261 2.08502 A8 2.06159 -0.00008 0.00000 -0.00060 -0.00061 2.06097 A9 2.08495 0.00023 0.00000 0.00155 0.00154 2.08650 A10 2.13247 -0.00010 0.00000 -0.00053 -0.00053 2.13194 A11 2.14771 0.00014 0.00000 0.00063 0.00051 2.14822 A12 2.10452 0.00020 0.00000 0.00304 0.00292 2.10744 A13 2.03079 -0.00033 0.00000 -0.00327 -0.00328 2.02751 A14 2.15900 0.00001 0.00000 0.00042 0.00042 2.15942 A15 2.15234 0.00001 0.00000 -0.00028 -0.00028 2.15206 A16 1.97183 -0.00001 0.00000 -0.00017 -0.00018 1.97166 A17 2.15564 -0.00023 0.00000 -0.00073 -0.00069 2.15495 A18 2.02016 0.00035 0.00000 0.00282 0.00270 2.02286 A19 2.10726 -0.00012 0.00000 -0.00223 -0.00219 2.10507 A20 2.16296 -0.00004 0.00000 -0.00103 -0.00103 2.16193 A21 2.15314 0.00001 0.00000 0.00054 0.00054 2.15368 A22 1.96694 0.00003 0.00000 0.00053 0.00053 1.96747 A23 1.75994 -0.00060 0.00000 0.02608 0.02587 1.78580 A24 1.64923 -0.00112 0.00000 -0.02218 -0.02231 1.62692 A25 1.56829 0.00115 0.00000 -0.00555 -0.00524 1.56304 A26 2.13236 0.00027 0.00000 -0.00083 -0.00068 2.13167 A27 2.09502 -0.00012 0.00000 -0.00160 -0.00166 2.09335 A28 2.01310 0.00004 0.00000 0.00254 0.00249 2.01559 A29 1.43509 0.00129 0.00000 -0.00588 -0.00602 1.42907 A30 1.30176 0.00144 0.00000 0.00375 0.00355 1.30531 A31 2.05682 -0.00231 0.00000 -0.01012 -0.00984 2.04698 A32 2.14907 0.00001 0.00000 0.00226 0.00227 2.15134 A33 2.11080 0.00001 0.00000 -0.00303 -0.00314 2.10766 A34 2.02163 -0.00006 0.00000 0.00164 0.00163 2.02326 D1 3.02806 -0.00045 0.00000 0.08620 0.08623 3.11429 D2 -0.10830 0.00051 0.00000 0.08750 0.08758 -0.02072 D3 1.10405 0.00008 0.00000 -0.04585 -0.04576 1.05829 D4 -1.05979 0.00024 0.00000 -0.04453 -0.04420 -1.10399 D5 -3.07414 0.00014 0.00000 -0.04584 -0.04572 -3.11986 D6 -0.47340 -0.00019 0.00000 -0.00999 -0.01008 -0.48348 D7 -2.63725 -0.00002 0.00000 -0.00867 -0.00851 -2.64576 D8 1.63159 -0.00012 0.00000 -0.00997 -0.01004 1.62155 D9 -0.92145 0.00054 0.00000 -0.09122 -0.09134 -1.01278 D10 1.30527 -0.00059 0.00000 -0.08750 -0.08747 1.21780 D11 -3.03294 0.00021 0.00000 -0.08302 -0.08315 -3.11609 D12 -0.04205 0.00072 0.00000 -0.00341 -0.00341 -0.04546 D13 -3.08775 0.00019 0.00000 -0.00817 -0.00803 -3.09578 D14 2.99881 0.00089 0.00000 0.00125 0.00113 2.99994 D15 -0.04688 0.00035 0.00000 -0.00351 -0.00350 -0.05038 D16 1.57166 0.00130 0.00000 0.01695 0.01716 1.58883 D17 -2.92436 -0.00039 0.00000 0.00733 0.00724 -2.91712 D18 -0.10707 0.00033 0.00000 0.00821 0.00821 -0.09886 D19 -1.46467 0.00114 0.00000 0.01200 0.01235 -1.45232 D20 0.32249 -0.00056 0.00000 0.00238 0.00243 0.32492 D21 3.13978 0.00016 0.00000 0.00326 0.00340 -3.14001 D22 0.94161 0.00260 0.00000 0.00444 0.00403 0.94564 D23 -0.20730 -0.00023 0.00000 0.00523 0.00521 -0.20209 D24 2.99923 0.00066 0.00000 -0.01153 -0.01163 2.98759 D25 -2.10004 0.00204 0.00000 -0.00052 -0.00079 -2.10083 D26 3.03424 -0.00079 0.00000 0.00027 0.00038 3.03462 D27 -0.04242 0.00010 0.00000 -0.01649 -0.01646 -0.05888 D28 -0.01825 0.00041 0.00000 0.02036 0.02032 0.00208 D29 3.11742 0.00033 0.00000 0.01404 0.01400 3.13142 D30 -3.13967 -0.00024 0.00000 -0.00412 -0.00408 3.13944 D31 -0.00401 -0.00031 0.00000 -0.01044 -0.01040 -0.01441 D32 0.11646 -0.00083 0.00000 -0.00786 -0.00782 0.10863 D33 -3.04205 -0.00098 0.00000 -0.01752 -0.01739 -3.05944 D34 -3.04451 -0.00021 0.00000 0.01573 0.01561 -3.02890 D35 0.08016 -0.00036 0.00000 0.00607 0.00604 0.08620 D36 2.08758 -0.00206 0.00000 0.02178 0.02206 2.10965 D37 -2.97977 0.00077 0.00000 0.01587 0.01580 -2.96396 D38 0.09996 -0.00008 0.00000 0.03168 0.03172 0.13168 D39 -1.03514 -0.00267 0.00000 -0.00115 -0.00076 -1.03590 D40 0.18069 0.00016 0.00000 -0.00706 -0.00702 0.17367 D41 -3.02277 -0.00068 0.00000 0.00874 0.00890 -3.01387 D42 3.13977 -0.00013 0.00000 -0.01145 -0.01138 3.12839 D43 0.01773 -0.00016 0.00000 -0.01402 -0.01396 0.00377 D44 0.01591 0.00002 0.00000 -0.00137 -0.00143 0.01448 D45 -3.10613 -0.00001 0.00000 -0.00394 -0.00401 -3.11014 D46 1.51492 -0.00101 0.00000 0.01158 0.01123 1.52615 D47 -0.33161 0.00040 0.00000 -0.00475 -0.00480 -0.33641 D48 3.12016 -0.00026 0.00000 -0.00491 -0.00503 3.11513 D49 -1.64308 -0.00116 0.00000 0.00223 0.00197 -1.64111 D50 2.79357 0.00025 0.00000 -0.01411 -0.01406 2.77951 D51 -0.03784 -0.00041 0.00000 -0.01427 -0.01429 -0.05214 Item Value Threshold Converged? Maximum Force 0.000914 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.105333 0.001800 NO RMS Displacement 0.017254 0.001200 NO Predicted change in Energy=-3.314452D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.941767 0.140824 -0.209115 2 8 0 0.769808 -0.442465 -0.859373 3 8 0 2.995472 0.247205 -1.188541 4 6 0 -0.036802 -1.386096 1.446391 5 1 0 0.482774 -2.053474 2.130750 6 6 0 -0.911654 -1.977082 0.449828 7 1 0 -0.975563 -3.060841 0.403365 8 6 0 -1.570201 0.288417 -0.337106 9 6 0 -2.363600 1.017400 -1.138402 10 1 0 -2.431587 2.094182 -1.096064 11 1 0 -2.993488 0.585047 -1.901775 12 6 0 -0.695487 0.889824 0.703957 13 6 0 -0.708381 2.194827 1.018186 14 1 0 -0.085753 2.635456 1.779484 15 1 0 -1.358062 2.914401 0.542429 16 6 0 0.193219 -0.050074 1.423717 17 1 0 0.853193 0.403870 2.171051 18 6 0 -1.530719 -1.180825 -0.449950 19 1 0 -2.076300 -1.609699 -1.293027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.461695 0.000000 3 O 1.442528 2.353206 0.000000 4 C 2.997819 2.618703 4.336499 0.000000 5 H 3.524000 3.408603 4.756519 1.087980 0.000000 6 C 3.614104 2.626095 4.785117 1.451815 2.185352 7 H 4.374541 3.390681 5.407999 2.184936 2.474953 8 C 3.517398 2.506510 4.644568 2.887242 3.973597 9 C 4.490896 3.468041 5.414367 4.227521 5.312200 10 H 4.871192 4.091397 5.733484 4.930659 6.009066 11 H 5.236333 4.037918 6.040735 4.882378 5.942008 12 C 2.889604 2.523110 4.197342 2.482919 3.476643 13 C 3.570502 3.558874 4.730899 3.668431 4.550243 14 H 3.780019 4.143567 4.899679 4.035619 4.736314 15 H 4.375662 4.214431 5.391053 4.588807 5.530934 16 C 2.400000 2.387242 3.842510 1.355868 2.144143 17 H 2.630471 3.147493 3.987576 2.126312 2.485433 18 C 3.723294 2.450556 4.803248 2.422815 3.387578 19 H 4.514871 3.106577 5.402026 3.422566 4.297447 6 7 8 9 10 6 C 0.000000 7 H 1.086636 0.000000 8 C 2.487053 3.481296 0.000000 9 C 3.687485 4.575559 1.342748 0.000000 10 H 4.612501 5.562603 2.139810 1.079756 0.000000 11 H 4.053218 4.762163 2.135867 1.080012 1.800663 12 C 2.886253 3.971971 1.486818 2.488607 2.775715 13 C 4.215350 5.298249 2.492780 2.962593 2.729400 14 H 4.870893 5.927332 3.491723 4.039895 3.750292 15 H 4.912683 5.989087 2.777477 2.726704 2.123647 16 C 2.425399 3.387017 2.514900 3.773762 4.223356 17 H 3.427277 4.298056 3.489559 4.655820 4.931630 18 C 1.351617 2.137944 1.474098 2.449459 3.457556 19 H 2.128125 2.489012 2.184666 2.647281 3.726091 11 12 13 14 15 11 H 0.000000 12 C 3.487626 0.000000 13 C 4.042187 1.342363 0.000000 14 H 5.119645 2.139104 1.077680 0.000000 15 H 3.751618 2.136354 1.079915 1.796354 0.000000 16 C 4.649449 1.480291 2.452941 2.723319 3.459950 17 H 5.605149 2.187905 2.641049 2.452533 3.720864 18 C 2.714000 2.513304 3.771828 4.649978 4.217286 19 H 2.455346 3.484567 4.656966 5.605706 4.934800 16 17 18 19 16 C 0.000000 17 H 1.095509 0.000000 18 C 2.785890 3.881229 0.000000 19 H 3.868313 4.963490 1.091957 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 1.867245 0.229286 -0.048337 2 8 0 0.783926 -0.317008 -0.863528 3 8 0 2.990452 0.499356 -0.912255 4 6 0 -0.158345 -1.570976 1.233445 5 1 0 0.337412 -2.295827 1.875720 6 6 0 -0.917290 -2.069817 0.100782 7 1 0 -0.921168 -3.141223 -0.080469 8 6 0 -1.625491 0.246464 -0.463776 9 6 0 -2.387430 1.035549 -1.238223 10 1 0 -2.514135 2.095102 -1.073399 11 1 0 -2.929771 0.675268 -2.099902 12 6 0 -0.870852 0.750130 0.714132 13 6 0 -0.976687 2.004614 1.179973 14 1 0 -0.441829 2.373058 2.039956 15 1 0 -1.621656 2.750052 0.738891 16 6 0 0.003489 -0.234054 1.391015 17 1 0 0.575969 0.150859 2.242042 18 6 0 -1.501146 -1.194659 -0.747792 19 1 0 -1.953250 -1.538157 -1.680521 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4480197 0.8648481 0.7704778 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8729552288 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 -0.010306 -0.000024 0.009012 Ang= -1.57 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) = 0.335171275025E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-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 0.001005125 -0.013645375 -0.053551728 2 8 0.011407982 0.003982474 -0.001746026 3 8 0.014878017 0.009637356 0.017826592 4 6 -0.000027670 -0.000610614 0.000418861 5 1 0.000056031 -0.000036070 -0.000084058 6 6 -0.000804110 -0.000214783 -0.000491601 7 1 0.000001589 -0.000047003 -0.000076418 8 6 -0.000539668 0.000644790 0.000229798 9 6 0.000259263 -0.000128461 -0.000117469 10 1 -0.000027357 -0.000041304 0.000049261 11 1 0.000007620 -0.000002430 0.000035791 12 6 0.000107361 0.000370575 0.000860067 13 6 0.000145195 -0.000039016 -0.000180520 14 1 0.000003482 0.000069402 0.000025198 15 1 -0.000065095 -0.000022678 0.000068744 16 6 -0.016892250 0.004419681 0.035332267 17 1 -0.000079265 0.000135790 0.000033973 18 6 -0.009149029 -0.004555724 0.001294422 19 1 -0.000287222 0.000083389 0.000072847 ------------------------------------------------------------------- Cartesian Forces: Max 0.053551728 RMS 0.009822011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032799337 RMS 0.003584228 Search for a saddle point. Step number 80 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 76 78 79 80 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 0 0 0 0 0 0 0 Eigenvalues --- -0.02753 0.00080 0.00152 0.01153 0.01224 Eigenvalues --- 0.01729 0.01871 0.01956 0.02087 0.02152 Eigenvalues --- 0.02530 0.02801 0.03628 0.04024 0.04466 Eigenvalues --- 0.04562 0.06049 0.07281 0.07936 0.08564 Eigenvalues --- 0.08607 0.09891 0.10372 0.10579 0.10802 Eigenvalues --- 0.10906 0.10928 0.12959 0.15203 0.16027 Eigenvalues --- 0.17777 0.26046 0.26216 0.26846 0.26891 Eigenvalues --- 0.26956 0.27710 0.27937 0.28035 0.35191 Eigenvalues --- 0.36536 0.38595 0.40806 0.46447 0.52860 Eigenvalues --- 0.60252 0.66192 0.75387 0.767511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 A3 D7 D6 D8 1 0.53961 0.47822 0.39144 0.38902 0.37311 D11 D10 D9 D5 D3 1 -0.07866 -0.07366 -0.05976 -0.05420 -0.03829 RFO step: Lambda0=1.503032113D-05 Lambda=-8.37202621D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081760 RMS(Int)= 0.00951573 Iteration 2 RMS(Cart)= 0.00000969 RMS(Int)= 0.00950321 Iteration 3 RMS(Cart)= 0.00000966 RMS(Int)= 0.00949072 Iteration 4 RMS(Cart)= 0.00000963 RMS(Int)= 0.00947828 Iteration 5 RMS(Cart)= 0.00000960 RMS(Int)= 0.00946587 Iteration 6 RMS(Cart)= 0.00000957 RMS(Int)= 0.00945349 Iteration 7 RMS(Cart)= 0.00000954 RMS(Int)= 0.00944116 Iteration 8 RMS(Cart)= 0.00000951 RMS(Int)= 0.00942886 Iteration 9 RMS(Cart)= 0.00000949 RMS(Int)= 0.00941659 Iteration 10 RMS(Cart)= 0.00000946 RMS(Int)= 0.00940437 Iteration 11 RMS(Cart)= 0.00000943 RMS(Int)= 0.00939218 Iteration 12 RMS(Cart)= 0.00000940 RMS(Int)= 0.00938002 Iteration 13 RMS(Cart)= 0.00000937 RMS(Int)= 0.00936791 Iteration 14 RMS(Cart)= 0.00000935 RMS(Int)= 0.00935582 Iteration 15 RMS(Cart)= 0.00000932 RMS(Int)= 0.00934378 Iteration 16 RMS(Cart)= 0.00000929 RMS(Int)= 0.00933177 Iteration 17 RMS(Cart)= 0.00000926 RMS(Int)= 0.00931979 Iteration 18 RMS(Cart)= 0.00000924 RMS(Int)= 0.00930785 Iteration 19 RMS(Cart)= 0.00000921 RMS(Int)= 0.00929594 Iteration 20 RMS(Cart)= 0.00000918 RMS(Int)= 0.00928407 Iteration 21 RMS(Cart)= 0.00000916 RMS(Int)= 0.00927223 Iteration 22 RMS(Cart)= 0.00000913 RMS(Int)= 0.00926043 Iteration 23 RMS(Cart)= 0.00000910 RMS(Int)= 0.00924866 Iteration 24 RMS(Cart)= 0.00000908 RMS(Int)= 0.00923693 Iteration 25 RMS(Cart)= 0.00000905 RMS(Int)= 0.00922523 Iteration 26 RMS(Cart)= 0.00000903 RMS(Int)= 0.00921356 Iteration 27 RMS(Cart)= 0.00000900 RMS(Int)= 0.00920192 Iteration 28 RMS(Cart)= 0.00000897 RMS(Int)= 0.00919032 Iteration 29 RMS(Cart)= 0.00000895 RMS(Int)= 0.00917876 Iteration 30 RMS(Cart)= 0.00000892 RMS(Int)= 0.00916722 Iteration 31 RMS(Cart)= 0.00000890 RMS(Int)= 0.00915572 Iteration 32 RMS(Cart)= 0.00000887 RMS(Int)= 0.00914426 Iteration 33 RMS(Cart)= 0.00000885 RMS(Int)= 0.00913282 Iteration 34 RMS(Cart)= 0.00000882 RMS(Int)= 0.00912142 Iteration 35 RMS(Cart)= 0.00000880 RMS(Int)= 0.00911005 Iteration 36 RMS(Cart)= 0.00000877 RMS(Int)= 0.00909871 Iteration 37 RMS(Cart)= 0.00000875 RMS(Int)= 0.00908740 Iteration 38 RMS(Cart)= 0.00000872 RMS(Int)= 0.00907613 Iteration 39 RMS(Cart)= 0.00000870 RMS(Int)= 0.00906489 Iteration 40 RMS(Cart)= 0.00000867 RMS(Int)= 0.00905367 Iteration 41 RMS(Cart)= 0.00000865 RMS(Int)= 0.00904250 Iteration 42 RMS(Cart)= 0.00000862 RMS(Int)= 0.00903135 Iteration 43 RMS(Cart)= 0.00000860 RMS(Int)= 0.00902023 Iteration 44 RMS(Cart)= 0.00000858 RMS(Int)= 0.00900914 Iteration 45 RMS(Cart)= 0.00000855 RMS(Int)= 0.00899809 Iteration 46 RMS(Cart)= 0.00000853 RMS(Int)= 0.00898707 Iteration 47 RMS(Cart)= 0.00000851 RMS(Int)= 0.00897607 Iteration 48 RMS(Cart)= 0.00000848 RMS(Int)= 0.00896511 Iteration 49 RMS(Cart)= 0.00000846 RMS(Int)= 0.00895418 Iteration 50 RMS(Cart)= 0.00000843 RMS(Int)= 0.00894327 Iteration 51 RMS(Cart)= 0.00000841 RMS(Int)= 0.00893240 Iteration 52 RMS(Cart)= 0.00000839 RMS(Int)= 0.00892156 Iteration 53 RMS(Cart)= 0.00000837 RMS(Int)= 0.00891075 Iteration 54 RMS(Cart)= 0.00000834 RMS(Int)= 0.00889997 Iteration 55 RMS(Cart)= 0.00000832 RMS(Int)= 0.00888921 Iteration 56 RMS(Cart)= 0.00000830 RMS(Int)= 0.00887849 Iteration 57 RMS(Cart)= 0.00000827 RMS(Int)= 0.00886779 Iteration 58 RMS(Cart)= 0.00000825 RMS(Int)= 0.00885713 Iteration 59 RMS(Cart)= 0.00000823 RMS(Int)= 0.00884649 Iteration 60 RMS(Cart)= 0.00000821 RMS(Int)= 0.00883589 Iteration 61 RMS(Cart)= 0.00000818 RMS(Int)= 0.00882531 Iteration 62 RMS(Cart)= 0.00000816 RMS(Int)= 0.00881476 Iteration 63 RMS(Cart)= 0.00000814 RMS(Int)= 0.00880424 Iteration 64 RMS(Cart)= 0.00000812 RMS(Int)= 0.00879374 Iteration 65 RMS(Cart)= 0.00000810 RMS(Int)= 0.00878328 Iteration 66 RMS(Cart)= 0.00000807 RMS(Int)= 0.00877284 Iteration 67 RMS(Cart)= 0.00000805 RMS(Int)= 0.00876244 Iteration 68 RMS(Cart)= 0.00000803 RMS(Int)= 0.00875206 Iteration 69 RMS(Cart)= 0.00000801 RMS(Int)= 0.00874170 Iteration 70 RMS(Cart)= 0.00000799 RMS(Int)= 0.00873138 Iteration 71 RMS(Cart)= 0.00000797 RMS(Int)= 0.00872108 Iteration 72 RMS(Cart)= 0.00000795 RMS(Int)= 0.00871081 Iteration 73 RMS(Cart)= 0.00000792 RMS(Int)= 0.00870057 Iteration 74 RMS(Cart)= 0.00000790 RMS(Int)= 0.00869035 Iteration 75 RMS(Cart)= 0.00000788 RMS(Int)= 0.00868017 Iteration 76 RMS(Cart)= 0.00000786 RMS(Int)= 0.00867001 Iteration 77 RMS(Cart)= 0.00000784 RMS(Int)= 0.00865987 Iteration 78 RMS(Cart)= 0.00000782 RMS(Int)= 0.00864976 Iteration 79 RMS(Cart)= 0.00000780 RMS(Int)= 0.00863968 Iteration 80 RMS(Cart)= 0.00000778 RMS(Int)= 0.00862963 Iteration 81 RMS(Cart)= 0.00000776 RMS(Int)= 0.00861960 Iteration 82 RMS(Cart)= 0.00000774 RMS(Int)= 0.00860960 Iteration 83 RMS(Cart)= 0.00000772 RMS(Int)= 0.00859963 Iteration 84 RMS(Cart)= 0.00000770 RMS(Int)= 0.00858968 Iteration 85 RMS(Cart)= 0.00000768 RMS(Int)= 0.00857975 Iteration 86 RMS(Cart)= 0.00000766 RMS(Int)= 0.00856986 Iteration 87 RMS(Cart)= 0.00000764 RMS(Int)= 0.00855998 Iteration 88 RMS(Cart)= 0.00000762 RMS(Int)= 0.00855014 Iteration 89 RMS(Cart)= 0.00000760 RMS(Int)= 0.00854032 Iteration 90 RMS(Cart)= 0.00000758 RMS(Int)= 0.00853052 Iteration 91 RMS(Cart)= 0.00000756 RMS(Int)= 0.00852075 Iteration 92 RMS(Cart)= 0.00000754 RMS(Int)= 0.00851101 Iteration 93 RMS(Cart)= 0.00000752 RMS(Int)= 0.00850129 Iteration 94 RMS(Cart)= 0.00000750 RMS(Int)= 0.00849160 Iteration 95 RMS(Cart)= 0.00000748 RMS(Int)= 0.00848193 Iteration 96 RMS(Cart)= 0.00000746 RMS(Int)= 0.00847228 Iteration 97 RMS(Cart)= 0.00000744 RMS(Int)= 0.00846266 Iteration 98 RMS(Cart)= 0.00000742 RMS(Int)= 0.00845307 Iteration 99 RMS(Cart)= 0.00000741 RMS(Int)= 0.00844350 Iteration100 RMS(Cart)= 0.00000739 RMS(Int)= 0.00843395 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 9.57D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00546665 RMS(Int)= 0.00250960 Iteration 2 RMS(Cart)= 0.00114694 RMS(Int)= 0.00098351 Iteration 3 RMS(Cart)= 0.00073813 RMS(Int)= 0.00011507 Iteration 4 RMS(Cart)= 0.00001745 RMS(Int)= 0.00004331 Iteration 5 RMS(Cart)= 0.00000057 RMS(Int)= 0.00004330 Iteration 1 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000111 ITry= 2 IFail=0 DXMaxC= 4.27D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76220 -0.00034 0.00000 -0.00263 -0.00236 2.75984 R2 2.72598 -0.00053 0.00000 -0.00027 -0.00024 2.72574 R3 4.53534 0.03280 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01374 0.00000 0.00000 0.00000 4.63088 R5 2.05598 0.00000 0.00000 -0.00008 -0.00007 2.05591 R6 2.74353 0.00082 0.00000 0.00171 0.00151 2.74504 R7 2.56222 0.00093 0.00000 0.00184 0.00164 2.56386 R8 2.05344 0.00005 0.00000 -0.00002 -0.00002 2.05343 R9 2.55419 -0.00017 0.00000 -0.00102 -0.00093 2.55326 R10 2.53743 -0.00022 0.00000 -0.00031 -0.00028 2.53715 R11 2.80968 0.00058 0.00000 0.00129 0.00118 2.81086 R12 2.78564 0.00087 0.00000 0.00302 0.00274 2.78838 R13 2.04044 -0.00004 0.00000 -0.00004 -0.00004 2.04041 R14 2.04093 -0.00003 0.00000 -0.00010 -0.00009 2.04084 R15 2.53670 -0.00001 0.00000 -0.00022 -0.00019 2.53650 R16 2.79734 -0.00027 0.00000 -0.00111 -0.00100 2.79634 R17 2.03652 0.00005 0.00000 0.00005 0.00004 2.03656 R18 2.04074 -0.00001 0.00000 0.00003 0.00002 2.04077 R19 2.07021 0.00003 0.00000 -0.00001 -0.00001 2.07020 R20 2.06350 0.00005 0.00000 0.00000 0.00000 2.06350 A1 1.88920 0.00313 0.00000 -0.00361 -0.00319 1.88601 A2 1.25221 -0.00310 0.00000 0.00393 0.00337 1.25558 A3 3.13534 0.00085 0.00000 0.00651 0.00585 3.14119 A4 2.49577 0.00209 0.00000 -0.00370 -0.00361 2.49216 A5 2.05992 -0.00002 0.00000 -0.00131 -0.00118 2.05873 A6 2.13404 0.00020 0.00000 -0.00053 -0.00047 2.13357 A7 2.08502 -0.00019 0.00000 0.00168 0.00151 2.08653 A8 2.06097 0.00017 0.00000 0.00032 0.00028 2.06125 A9 2.08650 -0.00001 0.00000 -0.00100 -0.00090 2.08560 A10 2.13194 -0.00013 0.00000 0.00056 0.00050 2.13244 A11 2.14822 -0.00002 0.00000 -0.00014 -0.00013 2.14809 A12 2.10744 -0.00021 0.00000 -0.00188 -0.00170 2.10574 A13 2.02751 0.00023 0.00000 0.00204 0.00184 2.02935 A14 2.15942 -0.00001 0.00000 -0.00022 -0.00020 2.15922 A15 2.15206 -0.00001 0.00000 0.00021 0.00019 2.15224 A16 1.97166 0.00002 0.00000 0.00004 0.00003 1.97169 A17 2.15495 0.00008 0.00000 0.00020 0.00019 2.15514 A18 2.02286 -0.00025 0.00000 -0.00135 -0.00125 2.02162 A19 2.10507 0.00016 0.00000 0.00126 0.00115 2.10622 A20 2.16193 0.00008 0.00000 0.00062 0.00056 2.16249 A21 2.15368 -0.00004 0.00000 -0.00031 -0.00028 2.15340 A22 1.96747 -0.00004 0.00000 -0.00033 -0.00030 1.96717 A23 1.78580 -0.00150 0.00000 -0.01365 -0.01232 1.77348 A24 1.62692 -0.00067 0.00000 0.01170 0.01050 1.63742 A25 1.56304 0.00154 0.00000 0.00345 0.00316 1.56620 A26 2.13167 0.00037 0.00000 -0.00020 -0.00015 2.13152 A27 2.09335 0.00007 0.00000 0.00114 0.00101 2.09436 A28 2.01559 -0.00022 0.00000 -0.00119 -0.00108 2.01452 A29 1.42907 0.00159 0.00000 0.00353 0.00315 1.43222 A30 1.30531 0.00129 0.00000 -0.00065 -0.00064 1.30467 A31 2.04698 -0.00221 0.00000 0.00414 0.00379 2.05077 A32 2.15134 -0.00010 0.00000 -0.00151 -0.00136 2.14998 A33 2.10766 0.00009 0.00000 0.00245 0.00217 2.10983 A34 2.02326 -0.00004 0.00000 -0.00131 -0.00118 2.02208 D1 3.11429 0.00035 0.00000 -0.03689 -0.03319 3.08110 D2 -0.02072 -0.00053 0.00000 -0.04375 -0.03935 -0.06007 D3 1.05829 -0.00010 0.00000 0.02236 0.02017 1.07846 D4 -1.10399 0.00004 0.00000 0.02198 0.01988 -1.08411 D5 -3.11986 0.00018 0.00000 0.02275 0.02052 -3.09934 D6 -0.48348 -0.00027 0.00000 0.00343 0.00307 -0.48041 D7 -2.64576 -0.00014 0.00000 0.00304 0.00278 -2.64298 D8 1.62155 0.00000 0.00000 0.00382 0.00341 1.62497 D9 -1.01278 0.00071 0.00000 0.04550 0.04091 -0.97188 D10 1.21780 -0.00063 0.00000 0.04247 0.03822 1.25602 D11 -3.11609 0.00009 0.00000 0.04034 0.03627 -3.07982 D12 -0.04546 0.00088 0.00000 0.00186 0.00168 -0.04378 D13 -3.09578 0.00049 0.00000 0.00342 0.00310 -3.09268 D14 2.99994 0.00080 0.00000 0.00000 -0.00002 2.99991 D15 -0.05038 0.00040 0.00000 0.00156 0.00140 -0.04898 D16 1.58883 0.00126 0.00000 -0.00719 -0.00644 1.58239 D17 -2.91712 -0.00046 0.00000 -0.00223 -0.00202 -2.91913 D18 -0.09886 0.00032 0.00000 -0.00335 -0.00301 -0.10187 D19 -1.45232 0.00136 0.00000 -0.00521 -0.00463 -1.45695 D20 0.32492 -0.00036 0.00000 -0.00025 -0.00021 0.32471 D21 -3.14001 0.00042 0.00000 -0.00137 -0.00120 -3.14121 D22 0.94564 0.00251 0.00000 -0.00065 -0.00069 0.94495 D23 -0.20209 -0.00042 0.00000 -0.00327 -0.00294 -0.20503 D24 2.98759 0.00088 0.00000 0.00665 0.00596 2.99356 D25 -2.10083 0.00209 0.00000 0.00098 0.00082 -2.10001 D26 3.03462 -0.00085 0.00000 -0.00163 -0.00144 3.03319 D27 -0.05888 0.00045 0.00000 0.00828 0.00747 -0.05141 D28 0.00208 0.00004 0.00000 -0.00708 -0.00638 -0.00430 D29 3.13142 0.00010 0.00000 -0.00465 -0.00420 3.12722 D30 3.13944 -0.00013 0.00000 0.00079 0.00072 3.14016 D31 -0.01441 -0.00007 0.00000 0.00321 0.00290 -0.01151 D32 0.10863 -0.00079 0.00000 -0.00027 -0.00024 0.10840 D33 -3.05944 -0.00077 0.00000 0.00460 0.00417 -3.05528 D34 -3.02890 -0.00062 0.00000 -0.00780 -0.00704 -3.03594 D35 0.08620 -0.00061 0.00000 -0.00293 -0.00264 0.08357 D36 2.10965 -0.00241 0.00000 -0.00802 -0.00716 2.10249 D37 -2.96396 0.00077 0.00000 -0.00310 -0.00281 -2.96678 D38 0.13168 -0.00047 0.00000 -0.01248 -0.01122 0.12046 D39 -1.03590 -0.00257 0.00000 -0.00068 -0.00053 -1.03643 D40 0.17367 0.00061 0.00000 0.00424 0.00382 0.17750 D41 -3.01387 -0.00063 0.00000 -0.00514 -0.00458 -3.01845 D42 3.12839 0.00000 0.00000 0.00516 0.00465 3.13304 D43 0.00377 0.00009 0.00000 0.00686 0.00618 0.00996 D44 0.01448 -0.00001 0.00000 0.00010 0.00008 0.01456 D45 -3.11014 0.00008 0.00000 0.00180 0.00161 -3.10853 D46 1.52615 -0.00163 0.00000 -0.00708 -0.00644 1.51972 D47 -0.33641 0.00054 0.00000 0.00157 0.00140 -0.33501 D48 3.11513 -0.00026 0.00000 0.00225 0.00200 3.11713 D49 -1.64111 -0.00161 0.00000 -0.00238 -0.00218 -1.64329 D50 2.77951 0.00055 0.00000 0.00628 0.00566 2.78517 D51 -0.05214 -0.00024 0.00000 0.00696 0.00626 -0.04588 Item Value Threshold Converged? Maximum Force 0.001173 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.042737 0.001800 NO RMS Displacement 0.007368 0.001200 NO Predicted change in Energy=-3.386882D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.946660 0.123352 -0.204735 2 8 0 0.767770 -0.431081 -0.864827 3 8 0 3.001151 0.224590 -1.183672 4 6 0 -0.034156 -1.383545 1.443686 5 1 0 0.488957 -2.051062 2.125149 6 6 0 -0.907993 -1.976640 0.446321 7 1 0 -0.968196 -3.060529 0.398155 8 6 0 -1.573086 0.289259 -0.333768 9 6 0 -2.365810 1.016848 -1.136751 10 1 0 -2.437939 2.093254 -1.092253 11 1 0 -2.992346 0.583765 -1.902398 12 6 0 -0.698835 0.892803 0.707337 13 6 0 -0.711712 2.198254 1.019260 14 1 0 -0.086878 2.641337 1.777350 15 1 0 -1.364876 2.915957 0.545422 16 6 0 0.192387 -0.045995 1.424328 17 1 0 0.850384 0.408966 2.172778 18 6 0 -1.528480 -1.180855 -0.452157 19 1 0 -2.078365 -1.607780 -1.293423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.460445 0.000000 3 O 1.442400 2.349374 0.000000 4 C 2.985241 2.622882 4.324604 0.000000 5 H 3.504474 3.412043 4.736878 1.087942 0.000000 6 C 3.603177 2.629838 4.773227 1.452615 2.185285 7 H 4.358550 3.394510 5.389796 2.185827 2.474838 8 C 3.526016 2.506097 4.652974 2.885468 3.971826 9 C 4.501598 3.462624 5.425325 4.225773 5.310533 10 H 4.888038 4.086632 5.751867 4.929229 6.007808 11 H 5.242883 4.030501 6.047114 4.880316 5.939943 12 C 2.902167 2.524936 4.208601 2.483097 3.476691 13 C 3.587523 3.556972 4.746958 3.669946 4.552063 14 H 3.795285 4.141410 4.913679 4.039033 4.740376 15 H 4.396322 4.211846 5.412524 4.589490 5.532044 16 C 2.400000 2.391567 3.842400 1.356737 2.144620 17 H 2.633622 3.152705 3.990683 2.127694 2.486893 18 C 3.720050 2.450556 4.798745 2.422459 3.386712 19 H 4.514741 3.109470 5.401029 3.423571 4.298171 6 7 8 9 10 6 C 0.000000 7 H 1.086627 0.000000 8 C 2.487004 3.481764 0.000000 9 C 3.686776 4.575398 1.342601 0.000000 10 H 4.612156 5.562638 2.139549 1.079737 0.000000 11 H 4.051751 4.761366 2.135798 1.079965 1.800627 12 C 2.888872 3.974542 1.487442 2.488947 2.775625 13 C 4.218593 5.301542 2.493374 2.963131 2.729354 14 H 4.875611 5.932131 3.492551 4.040357 3.750001 15 H 4.914883 5.991446 2.777746 2.727305 2.123744 16 C 2.427905 3.389306 2.514000 3.772683 4.222344 17 H 3.429819 4.300455 3.488597 4.654718 4.930549 18 C 1.351125 2.137784 1.475548 2.449426 3.457836 19 H 2.128976 2.490862 2.185178 2.644966 3.723898 11 12 13 14 15 11 H 0.000000 12 C 3.488039 0.000000 13 C 4.042766 1.342260 0.000000 14 H 5.120146 2.139343 1.077702 0.000000 15 H 3.752280 2.136113 1.079928 1.796202 0.000000 16 C 4.648250 1.479762 2.453187 2.724770 3.459871 17 H 5.603944 2.186708 2.640510 2.453222 3.720304 18 C 2.712930 2.516505 3.774991 4.653823 4.219692 19 H 2.451344 3.486985 4.658556 5.608090 4.935040 16 17 18 19 16 C 0.000000 17 H 1.095503 0.000000 18 C 2.787559 3.882886 0.000000 19 H 3.870615 4.965822 1.091956 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 1.869224 0.234628 -0.048677 2 8 0 0.783874 -0.301721 -0.865528 3 8 0 2.990360 0.503568 -0.915420 4 6 0 -0.139399 -1.554747 1.245633 5 1 0 0.368065 -2.267662 1.892046 6 6 0 -0.891847 -2.074468 0.117005 7 1 0 -0.880277 -3.147259 -0.055460 8 6 0 -1.632353 0.227786 -0.463047 9 6 0 -2.402049 1.000014 -1.246508 10 1 0 -2.544507 2.058802 -1.089965 11 1 0 -2.937013 0.625422 -2.106635 12 6 0 -0.883648 0.752859 0.710077 13 6 0 -1.002865 2.011190 1.161801 14 1 0 -0.469613 2.396482 2.015401 15 1 0 -1.659468 2.743099 0.715230 16 6 0 0.004098 -0.213762 1.393632 17 1 0 0.570373 0.186178 2.241870 18 6 0 -1.486801 -1.214485 -0.738564 19 1 0 -1.939837 -1.570206 -1.666243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4504303 0.8627766 0.7696750 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8213114970 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.004838 0.000089 -0.004260 Ang= 0.74 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) = 0.334836675464E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-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 0.001425640 -0.012478955 -0.053278251 2 8 0.009867709 0.003284569 -0.001708404 3 8 0.015700120 0.009321585 0.017872714 4 6 -0.000002688 -0.000014679 0.000031419 5 1 -0.000007701 -0.000000064 0.000008880 6 6 -0.000046989 -0.000035686 0.000012292 7 1 0.000005395 -0.000007523 -0.000002483 8 6 0.000069323 0.000119538 -0.000067016 9 6 0.000003124 -0.000041939 0.000069550 10 1 0.000001783 -0.000006310 0.000001947 11 1 0.000002196 -0.000000159 0.000006169 12 6 -0.000112258 -0.000047194 0.000081782 13 6 -0.000030054 -0.000041984 -0.000018710 14 1 -0.000003520 0.000011778 0.000023643 15 1 -0.000006211 0.000001599 -0.000003006 16 6 -0.016978018 0.003175052 0.035235812 17 1 -0.000017677 0.000009930 0.000005544 18 6 -0.009885293 -0.003280377 0.001734158 19 1 0.000015119 0.000030817 -0.000006041 ------------------------------------------------------------------- Cartesian Forces: Max 0.053278251 RMS 0.009743800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032811923 RMS 0.003560417 Search for a saddle point. Step number 81 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 76 78 79 80 81 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 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.02438 -0.00037 0.00147 0.01154 0.01261 Eigenvalues --- 0.01730 0.01870 0.01955 0.02089 0.02154 Eigenvalues --- 0.02541 0.02802 0.03480 0.04016 0.04466 Eigenvalues --- 0.04560 0.06055 0.07265 0.07945 0.08564 Eigenvalues --- 0.08607 0.09871 0.10370 0.10573 0.10800 Eigenvalues --- 0.10904 0.10922 0.12963 0.15193 0.16029 Eigenvalues --- 0.17772 0.26046 0.26216 0.26846 0.26891 Eigenvalues --- 0.26956 0.27711 0.27937 0.28035 0.35183 Eigenvalues --- 0.36538 0.38609 0.40818 0.46458 0.52866 Eigenvalues --- 0.60290 0.66209 0.75387 0.767491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 A3 D7 D6 D8 1 0.54356 0.47041 0.39267 0.39057 0.37315 D11 D10 D9 D5 D2 1 -0.08408 -0.08058 -0.07116 -0.05975 0.04881 RFO step: Lambda0=3.805919499D-08 Lambda=-3.70513057D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05200788 RMS(Int)= 0.02830140 Iteration 2 RMS(Cart)= 0.00898090 RMS(Int)= 0.02091449 Iteration 3 RMS(Cart)= 0.00038999 RMS(Int)= 0.00188475 Iteration 4 RMS(Cart)= 0.00006977 RMS(Int)= 0.00187214 Iteration 5 RMS(Cart)= 0.00000085 RMS(Int)= 0.00187212 Iteration 1 RMS(Cart)= 0.00002117 RMS(Int)= 0.00000403 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000427 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75984 0.00085 0.00000 0.00402 0.00441 2.76425 R2 2.72574 0.00000 0.00000 0.00085 0.00085 2.72660 R3 4.53534 0.03281 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01328 0.00000 0.00000 0.00000 4.63088 R5 2.05591 0.00000 0.00000 -0.00007 -0.00007 2.05585 R6 2.74504 0.00012 0.00000 -0.00053 -0.00066 2.74438 R7 2.56386 -0.00015 0.00000 0.00223 0.00199 2.56585 R8 2.05343 0.00001 0.00000 -0.00007 -0.00007 2.05336 R9 2.55326 0.00023 0.00000 0.00202 0.00213 2.55539 R10 2.53715 -0.00008 0.00000 0.00147 0.00147 2.53862 R11 2.81086 0.00009 0.00000 -0.00956 -0.00986 2.80099 R12 2.78838 0.00002 0.00000 -0.00565 -0.00555 2.78283 R13 2.04041 -0.00001 0.00000 0.00016 0.00016 2.04057 R14 2.04084 -0.00001 0.00000 -0.00012 -0.00012 2.04072 R15 2.53650 -0.00003 0.00000 0.00184 0.00184 2.53835 R16 2.79634 0.00000 0.00000 -0.00150 -0.00186 2.79448 R17 2.03656 0.00002 0.00000 -0.00046 -0.00046 2.03610 R18 2.04077 0.00001 0.00000 -0.00002 -0.00002 2.04075 R19 2.07020 0.00000 0.00000 0.00038 0.00038 2.07059 R20 2.06350 -0.00002 0.00000 0.00002 0.00002 2.06352 A1 1.88601 0.00360 0.00000 0.01110 0.01720 1.90320 A2 1.25558 -0.00360 0.00000 -0.01123 -0.01797 1.23761 A3 3.14119 -0.00004 0.00000 -0.00810 -0.00916 3.13203 A4 2.49216 0.00223 0.00000 0.00144 -0.01115 2.48101 A5 2.05873 0.00006 0.00000 0.00211 0.00238 2.06112 A6 2.13357 0.00019 0.00000 0.00204 0.00249 2.13606 A7 2.08653 -0.00025 0.00000 -0.00406 -0.00490 2.08163 A8 2.06125 0.00004 0.00000 0.00117 0.00112 2.06238 A9 2.08560 0.00013 0.00000 0.00006 -0.00009 2.08550 A10 2.13244 -0.00013 0.00000 -0.00157 -0.00149 2.13094 A11 2.14809 0.00005 0.00000 0.00107 0.00110 2.14919 A12 2.10574 0.00004 0.00000 0.00170 0.00175 2.10749 A13 2.02935 -0.00009 0.00000 -0.00279 -0.00289 2.02647 A14 2.15922 0.00000 0.00000 -0.00014 -0.00014 2.15908 A15 2.15224 0.00000 0.00000 -0.00005 -0.00005 2.15219 A16 1.97169 0.00000 0.00000 0.00019 0.00019 1.97188 A17 2.15514 -0.00004 0.00000 0.00015 0.00062 2.15575 A18 2.02162 0.00002 0.00000 0.00651 0.00564 2.02726 A19 2.10622 0.00001 0.00000 -0.00678 -0.00637 2.09985 A20 2.16249 0.00001 0.00000 -0.00124 -0.00125 2.16124 A21 2.15340 -0.00001 0.00000 0.00034 0.00033 2.15372 A22 1.96717 0.00000 0.00000 0.00103 0.00102 1.96819 A23 1.77348 -0.00094 0.00000 -0.05516 -0.05688 1.71660 A24 1.63742 -0.00085 0.00000 0.06036 0.05872 1.69614 A25 1.56620 0.00121 0.00000 -0.00403 -0.00106 1.56514 A26 2.13152 0.00032 0.00000 -0.00129 -0.00013 2.13139 A27 2.09436 -0.00004 0.00000 0.00799 0.00745 2.10181 A28 2.01452 -0.00007 0.00000 -0.00641 -0.00677 2.00775 A29 1.43222 0.00139 0.00000 0.01125 0.00952 1.44174 A30 1.30467 0.00132 0.00000 -0.01012 -0.01147 1.29320 A31 2.05077 -0.00221 0.00000 -0.00792 -0.00516 2.04561 A32 2.14998 -0.00005 0.00000 0.00144 0.00157 2.15154 A33 2.10983 0.00001 0.00000 0.00055 0.00042 2.11025 A34 2.02208 -0.00001 0.00000 -0.00165 -0.00164 2.02044 D1 3.08110 -0.00003 0.00000 -0.26399 -0.26347 2.81763 D2 -0.06007 0.00002 0.00000 -0.25547 -0.25381 -0.31388 D3 1.07846 -0.00006 0.00000 0.14423 0.14336 1.22182 D4 -1.08411 0.00007 0.00000 0.13998 0.14057 -0.94354 D5 -3.09934 0.00007 0.00000 0.14508 0.14514 -2.95420 D6 -0.48041 -0.00010 0.00000 0.21255 0.21177 -0.26864 D7 -2.64298 0.00003 0.00000 0.20829 0.20898 -2.43400 D8 1.62497 0.00004 0.00000 0.21340 0.21355 1.83852 D9 -0.97188 0.00059 0.00000 0.26835 0.26726 -0.70461 D10 1.25602 -0.00060 0.00000 0.26876 0.26908 1.52509 D11 -3.07982 0.00018 0.00000 0.26301 0.26260 -2.81722 D12 -0.04378 0.00076 0.00000 -0.02355 -0.02347 -0.06726 D13 -3.09268 0.00032 0.00000 -0.01946 -0.01806 -3.11074 D14 2.99991 0.00081 0.00000 -0.02248 -0.02359 2.97632 D15 -0.04898 0.00037 0.00000 -0.01838 -0.01818 -0.06716 D16 1.58239 0.00116 0.00000 -0.02679 -0.02460 1.55779 D17 -2.91913 -0.00042 0.00000 0.00916 0.00832 -2.91081 D18 -0.10187 0.00030 0.00000 0.00915 0.00917 -0.09270 D19 -1.45695 0.00112 0.00000 -0.02790 -0.02445 -1.48140 D20 0.32471 -0.00046 0.00000 0.00805 0.00848 0.33319 D21 -3.14121 0.00026 0.00000 0.00804 0.00933 -3.13188 D22 0.94495 0.00248 0.00000 -0.00425 -0.00772 0.93723 D23 -0.20503 -0.00031 0.00000 0.00053 0.00018 -0.20485 D24 2.99356 0.00073 0.00000 -0.00671 -0.00797 2.98559 D25 -2.10001 0.00202 0.00000 -0.00013 -0.00224 -2.10225 D26 3.03319 -0.00078 0.00000 0.00465 0.00567 3.03885 D27 -0.05141 0.00026 0.00000 -0.00259 -0.00249 -0.05390 D28 -0.00430 0.00017 0.00000 -0.00755 -0.00810 -0.01240 D29 3.12722 0.00017 0.00000 -0.00754 -0.00809 3.11913 D30 3.14016 -0.00017 0.00000 -0.00179 -0.00125 3.13891 D31 -0.01151 -0.00017 0.00000 -0.00178 -0.00124 -0.01274 D32 0.10840 -0.00072 0.00000 -0.02003 -0.02002 0.08837 D33 -3.05528 -0.00081 0.00000 -0.02621 -0.02525 -3.08052 D34 -3.03594 -0.00039 0.00000 -0.02556 -0.02657 -3.06252 D35 0.08357 -0.00049 0.00000 -0.03173 -0.03180 0.05177 D36 2.10249 -0.00222 0.00000 0.01382 0.01653 2.11902 D37 -2.96678 0.00069 0.00000 0.01968 0.01897 -2.94780 D38 0.12046 -0.00030 0.00000 0.02665 0.02680 0.14726 D39 -1.03643 -0.00254 0.00000 0.01920 0.02292 -1.01351 D40 0.17750 0.00037 0.00000 0.02506 0.02535 0.20285 D41 -3.01845 -0.00062 0.00000 0.03203 0.03318 -2.98527 D42 3.13304 -0.00006 0.00000 0.00372 0.00423 3.13727 D43 0.00996 -0.00005 0.00000 -0.00571 -0.00521 0.00475 D44 0.01456 0.00003 0.00000 0.01002 0.00951 0.02407 D45 -3.10853 0.00005 0.00000 0.00058 0.00007 -3.10845 D46 1.51972 -0.00114 0.00000 -0.00989 -0.01323 1.50649 D47 -0.33501 0.00049 0.00000 0.01639 0.01595 -0.31906 D48 3.11713 -0.00021 0.00000 0.01394 0.01274 3.12987 D49 -1.64329 -0.00123 0.00000 -0.01579 -0.01818 -1.66147 D50 2.78517 0.00040 0.00000 0.01049 0.01099 2.79616 D51 -0.04588 -0.00030 0.00000 0.00804 0.00778 -0.03809 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.341826 0.001800 NO RMS Displacement 0.056972 0.001200 NO Predicted change in Energy=-1.236289D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.991472 0.026043 -0.170836 2 8 0 0.754798 -0.332957 -0.864726 3 8 0 3.076688 0.043703 -1.121527 4 6 0 -0.020310 -1.367342 1.429694 5 1 0 0.503729 -2.030662 2.114480 6 6 0 -0.877912 -1.964392 0.421171 7 1 0 -0.910412 -3.048285 0.351918 8 6 0 -1.593300 0.295680 -0.328867 9 6 0 -2.416600 1.016062 -1.108540 10 1 0 -2.514017 2.089671 -1.046178 11 1 0 -3.044500 0.579322 -1.870898 12 6 0 -0.712679 0.902077 0.697668 13 6 0 -0.727664 2.208475 1.009730 14 1 0 -0.092627 2.653892 1.757560 15 1 0 -1.386383 2.924200 0.540634 16 6 0 0.189271 -0.025925 1.413262 17 1 0 0.840020 0.443190 2.159606 18 6 0 -1.514476 -1.168279 -0.467409 19 1 0 -2.046461 -1.593576 -1.320938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.462780 0.000000 3 O 1.442852 2.366220 0.000000 4 C 2.924122 2.633460 4.253373 0.000000 5 H 3.415565 3.438155 4.625458 1.087907 0.000000 6 C 3.541986 2.642130 4.695874 1.452263 2.186463 7 H 4.259777 3.409715 5.256273 2.186196 2.478301 8 C 3.598369 2.489155 4.743479 2.886603 3.972322 9 C 4.614165 3.455006 5.578698 4.226754 5.310246 10 H 5.032317 4.072739 5.953793 4.929448 6.006138 11 H 5.343907 4.034762 6.190105 4.881510 5.940134 12 C 2.972233 2.473838 4.290173 2.483043 3.476776 13 C 3.681092 3.488574 4.868428 3.669222 4.550504 14 H 3.868820 4.063961 5.014657 4.035226 4.735830 15 H 4.507261 4.143520 5.565882 4.590634 5.531743 16 C 2.399999 2.367133 3.842810 1.357790 2.146989 17 H 2.632643 3.123500 3.991004 2.133300 2.497013 18 C 3.715647 2.450557 4.793283 2.423048 3.388659 19 H 4.500089 3.105534 5.382110 3.423806 4.300769 6 7 8 9 10 6 C 0.000000 7 H 1.086589 0.000000 8 C 2.486416 3.480216 0.000000 9 C 3.686554 4.573888 1.343378 0.000000 10 H 4.611440 5.561008 2.140248 1.079822 0.000000 11 H 4.051934 4.759704 2.136422 1.079903 1.800758 12 C 2.884510 3.970391 1.482222 2.485704 2.774201 13 C 4.216846 5.300909 2.489970 2.959969 2.726156 14 H 4.871464 5.929539 3.488031 4.037062 3.747322 15 H 4.916416 5.994392 2.776321 2.724355 2.118010 16 C 2.425032 3.386800 2.513165 3.773034 4.222838 17 H 3.430729 4.303737 3.483576 4.649143 4.923161 18 C 1.352252 2.137900 1.472611 2.448718 3.456630 19 H 2.130248 2.491031 2.181479 2.644300 3.722957 11 12 13 14 15 11 H 0.000000 12 C 3.484120 0.000000 13 C 4.039788 1.343235 0.000000 14 H 5.116943 2.139320 1.077460 0.000000 15 H 3.750105 2.137174 1.079919 1.796603 0.000000 16 C 4.648582 1.478776 2.448704 2.716510 3.456501 17 H 5.599375 2.181448 2.626039 2.432832 3.705854 18 C 2.713828 2.507321 3.768750 4.645550 4.216745 19 H 2.453574 3.475921 4.650465 5.597822 4.930664 16 17 18 19 16 C 0.000000 17 H 1.095707 0.000000 18 C 2.782922 3.878363 0.000000 19 H 3.864179 4.959272 1.091969 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 1.891746 0.278554 -0.063588 2 8 0 0.756223 -0.184184 -0.861202 3 8 0 3.022812 0.491315 -0.933785 4 6 0 -0.022002 -1.452773 1.311390 5 1 0 0.538590 -2.089550 1.992414 6 6 0 -0.732472 -2.084166 0.213372 7 1 0 -0.622549 -3.157021 0.080808 8 6 0 -1.681439 0.114505 -0.455637 9 6 0 -2.539648 0.777102 -1.248799 10 1 0 -2.776447 1.824228 -1.132737 11 1 0 -3.058387 0.316770 -2.076563 12 6 0 -0.950488 0.756819 0.662453 13 6 0 -1.150779 2.028417 1.046125 14 1 0 -0.625175 2.499165 1.860408 15 1 0 -1.864747 2.686517 0.573496 16 6 0 0.015952 -0.097540 1.385532 17 1 0 0.554189 0.398706 2.200770 18 6 0 -1.408691 -1.316519 -0.670954 19 1 0 -1.828276 -1.747799 -1.582186 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4912597 0.8434912 0.7575895 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7123639286 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999271 0.028533 -0.002722 -0.025219 Ang= 4.38 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) = 0.337761354302E-01 A.U. after 16 cycles NFock= 15 Conv=0.36D-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 0.000023701 -0.008656745 -0.054792752 2 8 0.015007436 0.004090416 -0.002536409 3 8 0.013345409 0.005442614 0.018894586 4 6 0.000153971 0.000982037 0.000521642 5 1 -0.000089939 0.000134133 -0.000142581 6 6 -0.000658645 0.000331743 -0.001111409 7 1 -0.000204648 0.000033879 0.000285590 8 6 -0.001573664 0.001080244 -0.002271786 9 6 -0.000014464 -0.000436409 0.000176903 10 1 0.000097792 -0.000101397 0.000000255 11 1 -0.000040830 0.000007867 0.000140212 12 6 0.000412673 0.003568241 0.002695981 13 6 0.000285564 -0.000302147 -0.000446846 14 1 -0.000134192 0.000128980 0.000116902 15 1 0.000002026 -0.000093295 0.000072999 16 6 -0.017233925 0.000933357 0.036556448 17 1 0.000157164 -0.000530363 0.000183343 18 6 -0.009271244 -0.006283747 0.001456585 19 1 -0.000264186 -0.000329407 0.000200337 ------------------------------------------------------------------- Cartesian Forces: Max 0.054792752 RMS 0.009987324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032891788 RMS 0.003699036 Search for a saddle point. Step number 82 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 81 82 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 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.02450 0.00055 0.00148 0.01158 0.01266 Eigenvalues --- 0.01730 0.01869 0.01955 0.02092 0.02154 Eigenvalues --- 0.02553 0.02808 0.03459 0.04022 0.04466 Eigenvalues --- 0.04559 0.05969 0.06927 0.07909 0.08563 Eigenvalues --- 0.08601 0.09641 0.10355 0.10531 0.10790 Eigenvalues --- 0.10872 0.10910 0.12960 0.15113 0.16016 Eigenvalues --- 0.17730 0.26044 0.26213 0.26846 0.26891 Eigenvalues --- 0.26953 0.27713 0.27937 0.28033 0.35028 Eigenvalues --- 0.36483 0.38582 0.40730 0.46345 0.52871 Eigenvalues --- 0.60286 0.66202 0.75386 0.767211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 A3 D7 D6 D8 1 0.51083 0.46801 0.41590 0.41274 0.39626 D11 D10 D5 D9 D3 1 -0.05196 -0.04972 -0.04003 -0.03783 -0.02355 RFO step: Lambda0=1.300005457D-04 Lambda=-6.31901354D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01316361 RMS(Int)= 0.01350635 Iteration 2 RMS(Cart)= 0.01048157 RMS(Int)= 0.00229146 Iteration 3 RMS(Cart)= 0.00129858 RMS(Int)= 0.00033152 Iteration 4 RMS(Cart)= 0.00007269 RMS(Int)= 0.00031845 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00031845 Iteration 1 RMS(Cart)= 0.00001195 RMS(Int)= 0.00000429 Iteration 2 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000466 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76425 -0.00232 0.00000 -0.00550 -0.00532 2.75893 R2 2.72660 -0.00235 0.00000 -0.00119 -0.00119 2.72541 R3 4.53534 0.03289 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01487 0.00000 0.00000 0.00000 4.63088 R5 2.05585 -0.00021 0.00000 -0.00007 -0.00007 2.05577 R6 2.74438 0.00088 0.00000 -0.00067 -0.00054 2.74384 R7 2.56585 -0.00079 0.00000 -0.00252 -0.00253 2.56332 R8 2.05336 -0.00005 0.00000 -0.00003 -0.00003 2.05333 R9 2.55539 -0.00077 0.00000 -0.00313 -0.00299 2.55240 R10 2.53862 -0.00049 0.00000 -0.00156 -0.00156 2.53706 R11 2.80099 0.00313 0.00000 0.01195 0.01163 2.81263 R12 2.78283 0.00221 0.00000 0.00703 0.00689 2.78972 R13 2.04057 -0.00011 0.00000 -0.00012 -0.00012 2.04045 R14 2.04072 -0.00008 0.00000 -0.00004 -0.00004 2.04068 R15 2.53835 -0.00032 0.00000 -0.00195 -0.00195 2.53639 R16 2.79448 0.00141 0.00000 0.00350 0.00336 2.79784 R17 2.03610 0.00006 0.00000 0.00036 0.00036 2.03646 R18 2.04075 -0.00009 0.00000 0.00005 0.00005 2.04080 R19 2.07059 -0.00001 0.00000 -0.00025 -0.00025 2.07033 R20 2.06352 0.00010 0.00000 0.00004 0.00004 2.06356 A1 1.90320 0.00178 0.00000 -0.02188 -0.02119 1.88201 A2 1.23761 -0.00165 0.00000 0.02300 0.02192 1.25952 A3 3.13203 0.00160 0.00000 0.00595 0.00591 3.13794 A4 2.48101 0.00092 0.00000 -0.00434 -0.00641 2.47459 A5 2.06112 -0.00029 0.00000 -0.00260 -0.00248 2.05864 A6 2.13606 -0.00006 0.00000 -0.00216 -0.00202 2.13404 A7 2.08163 0.00034 0.00000 0.00486 0.00459 2.08622 A8 2.06238 -0.00013 0.00000 -0.00144 -0.00142 2.06095 A9 2.08550 0.00035 0.00000 0.00060 0.00052 2.08602 A10 2.13094 -0.00018 0.00000 0.00136 0.00139 2.13233 A11 2.14919 0.00032 0.00000 0.00001 0.00000 2.14919 A12 2.10749 -0.00032 0.00000 -0.00205 -0.00206 2.10543 A13 2.02647 0.00000 0.00000 0.00211 0.00211 2.02857 A14 2.15908 -0.00008 0.00000 -0.00031 -0.00031 2.15877 A15 2.15219 0.00003 0.00000 0.00031 0.00031 2.15250 A16 1.97188 0.00005 0.00000 0.00001 0.00001 1.97188 A17 2.15575 0.00043 0.00000 -0.00027 -0.00024 2.15552 A18 2.02726 -0.00123 0.00000 -0.00582 -0.00589 2.02137 A19 2.09985 0.00080 0.00000 0.00622 0.00624 2.10609 A20 2.16124 0.00022 0.00000 0.00181 0.00181 2.16305 A21 2.15372 -0.00014 0.00000 -0.00073 -0.00073 2.15299 A22 1.96819 -0.00008 0.00000 -0.00114 -0.00114 1.96705 A23 1.71660 -0.00138 0.00000 0.02180 0.02154 1.73814 A24 1.69614 -0.00157 0.00000 -0.02778 -0.02808 1.66807 A25 1.56514 0.00210 0.00000 0.00478 0.00533 1.57046 A26 2.13139 0.00081 0.00000 0.00085 0.00109 2.13248 A27 2.10181 -0.00035 0.00000 -0.00559 -0.00560 2.09621 A28 2.00775 -0.00017 0.00000 0.00481 0.00462 2.01237 A29 1.44174 0.00143 0.00000 0.00303 0.00258 1.44432 A30 1.29320 0.00188 0.00000 0.00566 0.00568 1.29888 A31 2.04561 -0.00247 0.00000 -0.00143 -0.00100 2.04461 A32 2.15154 -0.00024 0.00000 -0.00198 -0.00192 2.14962 A33 2.11025 0.00015 0.00000 -0.00182 -0.00176 2.10849 A34 2.02044 0.00003 0.00000 0.00339 0.00323 2.02368 D1 2.81763 0.00194 0.00000 0.11028 0.11031 2.92794 D2 -0.31388 0.00026 0.00000 0.10398 0.10406 -0.20982 D3 1.22182 -0.00055 0.00000 -0.05927 -0.05993 1.16189 D4 -0.94354 -0.00064 0.00000 -0.05834 -0.05880 -1.00234 D5 -2.95420 -0.00067 0.00000 -0.06238 -0.06272 -3.01692 D6 -0.26864 -0.00013 0.00000 -0.12433 -0.12451 -0.39315 D7 -2.43400 -0.00022 0.00000 -0.12340 -0.12338 -2.55738 D8 1.83852 -0.00025 0.00000 -0.12744 -0.12729 1.71123 D9 -0.70461 0.00143 0.00000 -0.10655 -0.10649 -0.81111 D10 1.52509 -0.00022 0.00000 -0.11232 -0.11195 1.41315 D11 -2.81722 0.00090 0.00000 -0.10584 -0.10569 -2.92291 D12 -0.06726 0.00130 0.00000 0.01578 0.01581 -0.05144 D13 -3.11074 0.00082 0.00000 0.00999 0.01023 -3.10051 D14 2.97632 0.00114 0.00000 0.01681 0.01668 2.99300 D15 -0.06716 0.00066 0.00000 0.01101 0.01109 -0.05607 D16 1.55779 0.00207 0.00000 0.01436 0.01473 1.57252 D17 -2.91081 -0.00054 0.00000 -0.00437 -0.00450 -2.91531 D18 -0.09270 0.00050 0.00000 -0.00328 -0.00328 -0.09597 D19 -1.48140 0.00225 0.00000 0.01329 0.01384 -1.46756 D20 0.33319 -0.00036 0.00000 -0.00544 -0.00539 0.32780 D21 -3.13188 0.00068 0.00000 -0.00435 -0.00417 -3.13605 D22 0.93723 0.00296 0.00000 0.00711 0.00666 0.94389 D23 -0.20485 -0.00066 0.00000 -0.00336 -0.00341 -0.20826 D24 2.98559 0.00094 0.00000 0.00697 0.00676 2.99235 D25 -2.10225 0.00246 0.00000 0.00124 0.00100 -2.10125 D26 3.03885 -0.00116 0.00000 -0.00922 -0.00907 3.02978 D27 -0.05390 0.00044 0.00000 0.00110 0.00110 -0.05280 D28 -0.01240 0.00029 0.00000 0.00748 0.00739 -0.00501 D29 3.11913 0.00034 0.00000 0.00749 0.00739 3.12652 D30 3.13891 -0.00018 0.00000 -0.00062 -0.00053 3.13838 D31 -0.01274 -0.00013 0.00000 -0.00062 -0.00052 -0.01327 D32 0.08837 -0.00111 0.00000 -0.00103 -0.00103 0.08734 D33 -3.08052 -0.00103 0.00000 0.00444 0.00460 -3.07592 D34 -3.06252 -0.00066 0.00000 0.00670 0.00654 -3.05598 D35 0.05177 -0.00058 0.00000 0.01217 0.01217 0.06394 D36 2.11902 -0.00255 0.00000 -0.01075 -0.01023 2.10880 D37 -2.94780 0.00097 0.00000 -0.00113 -0.00126 -2.94906 D38 0.14726 -0.00055 0.00000 -0.01109 -0.01110 0.13616 D39 -1.01351 -0.00299 0.00000 -0.01830 -0.01760 -1.03111 D40 0.20285 0.00053 0.00000 -0.00868 -0.00863 0.19421 D41 -2.98527 -0.00099 0.00000 -0.01864 -0.01847 -3.00375 D42 3.13727 -0.00010 0.00000 -0.00369 -0.00359 3.13368 D43 0.00475 0.00008 0.00000 0.00343 0.00354 0.00828 D44 0.02407 -0.00016 0.00000 -0.00920 -0.00930 0.01477 D45 -3.10845 0.00003 0.00000 -0.00207 -0.00217 -3.11062 D46 1.50649 -0.00197 0.00000 0.00279 0.00223 1.50872 D47 -0.31906 0.00054 0.00000 -0.00505 -0.00515 -0.32420 D48 3.12987 -0.00040 0.00000 -0.00433 -0.00458 3.12529 D49 -1.66147 -0.00189 0.00000 0.00798 0.00759 -1.65388 D50 2.79616 0.00062 0.00000 0.00013 0.00021 2.79638 D51 -0.03809 -0.00033 0.00000 0.00085 0.00078 -0.03732 Item Value Threshold Converged? Maximum Force 0.003081 0.000450 NO RMS Force 0.000777 0.000300 NO Maximum Displacement 0.146069 0.001800 NO RMS Displacement 0.025000 0.001200 NO Predicted change in Energy=-2.874017D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.968710 0.065585 -0.184964 2 8 0 0.762266 -0.373445 -0.880119 3 8 0 3.039045 0.121000 -1.150015 4 6 0 -0.027376 -1.373945 1.436090 5 1 0 0.494989 -2.040133 2.119307 6 6 0 -0.889524 -1.969451 0.430944 7 1 0 -0.936443 -3.053547 0.374555 8 6 0 -1.582058 0.293942 -0.332354 9 6 0 -2.395490 1.015313 -1.120008 10 1 0 -2.484999 2.089910 -1.064244 11 1 0 -3.022832 0.579024 -1.883053 12 6 0 -0.705283 0.901593 0.705573 13 6 0 -0.718433 2.207721 1.014382 14 1 0 -0.091870 2.653751 1.769238 15 1 0 -1.372554 2.923697 0.539213 16 6 0 0.189509 -0.035014 1.422617 17 1 0 0.842467 0.423470 2.173429 18 6 0 -1.515810 -1.174944 -0.463951 19 1 0 -2.055679 -1.603629 -1.310834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.459964 0.000000 3 O 1.442224 2.345430 0.000000 4 C 2.946935 2.643740 4.280857 0.000000 5 H 3.451893 3.441779 4.672385 1.087868 0.000000 6 C 3.562333 2.644718 4.722613 1.451980 2.184592 7 H 4.299065 3.412150 5.310985 2.185022 2.473897 8 C 3.561155 2.498261 4.696069 2.885529 3.971482 9 C 4.563171 3.457979 5.507710 4.224944 5.308840 10 H 4.970568 4.080043 5.865068 4.928476 6.006046 11 H 5.297416 4.029894 6.123192 4.878888 5.937502 12 C 2.939763 2.508754 4.251180 2.484208 3.477507 13 C 3.639769 3.527609 4.812241 3.672020 4.553846 14 H 3.842330 4.112488 4.973882 4.041966 4.743364 15 H 4.456152 4.176495 5.492796 4.591690 5.533898 16 C 2.399999 2.396911 3.842217 1.356450 2.144574 17 H 2.637902 3.156844 3.995213 2.128614 2.488576 18 C 3.709262 2.450557 4.785066 2.421815 3.386013 19 H 4.499952 3.104784 5.381117 3.422332 4.296779 6 7 8 9 10 6 C 0.000000 7 H 1.086574 0.000000 8 C 2.487001 3.481697 0.000000 9 C 3.685404 4.573637 1.342553 0.000000 10 H 4.610807 5.560874 2.139269 1.079759 0.000000 11 H 4.049730 4.758716 2.135830 1.079882 1.800691 12 C 2.890028 3.975694 1.488378 2.490477 2.777002 13 C 4.221189 5.304511 2.494413 2.964789 2.730443 14 H 4.878656 5.935629 3.493716 4.042138 3.751480 15 H 4.918123 5.995393 2.778333 2.727881 2.122217 16 C 2.426886 3.387882 2.515270 3.774963 4.225255 17 H 3.429594 4.300013 3.489132 4.656325 4.932705 18 C 1.350671 2.137266 1.476256 2.449791 3.458172 19 H 2.127800 2.489073 2.186896 2.647781 3.726574 11 12 13 14 15 11 H 0.000000 12 C 3.489422 0.000000 13 C 4.044507 1.342201 0.000000 14 H 5.121938 2.139560 1.077651 0.000000 15 H 3.753435 2.135844 1.079945 1.796102 0.000000 16 C 4.650122 1.480554 2.453747 2.725579 3.460407 17 H 5.605334 2.186031 2.638816 2.451635 3.718617 18 C 2.713185 2.517290 3.776731 4.655496 4.222051 19 H 2.454953 3.487923 4.660605 5.609695 4.938219 16 17 18 19 16 C 0.000000 17 H 1.095572 0.000000 18 C 2.786879 3.882289 0.000000 19 H 3.869519 4.964722 1.091989 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 1.878059 0.261718 -0.054884 2 8 0 0.774607 -0.230895 -0.874165 3 8 0 3.002233 0.501250 -0.926015 4 6 0 -0.069325 -1.495053 1.288945 5 1 0 0.469122 -2.163327 1.957483 6 6 0 -0.793379 -2.083517 0.176426 7 1 0 -0.725181 -3.158424 0.033012 8 6 0 -1.658295 0.159218 -0.461723 9 6 0 -2.483868 0.863068 -1.252589 10 1 0 -2.686427 1.915489 -1.121211 11 1 0 -3.008201 0.434605 -2.093802 12 6 0 -0.923269 0.758361 0.685462 13 6 0 -1.091489 2.026339 1.092204 14 1 0 -0.568350 2.465082 1.925967 15 1 0 -1.780372 2.713719 0.623982 16 6 0 0.009992 -0.145154 1.395900 17 1 0 0.558334 0.308819 2.228672 18 6 0 -1.433196 -1.280065 -0.700735 19 1 0 -1.865621 -1.685481 -1.617843 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4691111 0.8525722 0.7642171 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6810920676 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 -0.011210 0.001449 0.009502 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) = 0.335321627886E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-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 0.001237477 -0.009736959 -0.053618175 2 8 0.008606146 0.002928153 -0.001196731 3 8 0.016867886 0.007439761 0.018333814 4 6 0.000094163 -0.000134398 0.000217327 5 1 0.000065016 -0.000037398 0.000054842 6 6 0.000029356 -0.000510566 0.000147452 7 1 -0.000024390 -0.000079509 0.000006726 8 6 0.000490469 0.000005560 0.000256472 9 6 0.000090426 -0.000078235 0.000197227 10 1 0.000011382 -0.000009358 -0.000004562 11 1 0.000008572 -0.000001322 0.000005902 12 6 -0.000208962 -0.000578688 -0.000323385 13 6 -0.000009618 -0.000190836 -0.000040033 14 1 0.000012259 -0.000024715 0.000003092 15 1 -0.000014319 -0.000005247 -0.000007274 16 6 -0.017015239 0.003495950 0.034634520 17 1 -0.000042246 0.000021911 0.000010836 18 6 -0.010143818 -0.002747106 0.001392422 19 1 -0.000054559 0.000243003 -0.000070474 ------------------------------------------------------------------- Cartesian Forces: Max 0.053618175 RMS 0.009684788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032672512 RMS 0.003542949 Search for a saddle point. Step number 83 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 76 78 79 80 81 82 83 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 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.02420 -0.00066 0.00152 0.01158 0.01255 Eigenvalues --- 0.01729 0.01869 0.01957 0.02093 0.02155 Eigenvalues --- 0.02526 0.02812 0.03513 0.04021 0.04466 Eigenvalues --- 0.04563 0.06134 0.07255 0.07939 0.08563 Eigenvalues --- 0.08605 0.09778 0.10369 0.10561 0.10795 Eigenvalues --- 0.10897 0.10916 0.12973 0.15148 0.16025 Eigenvalues --- 0.17753 0.26046 0.26216 0.26846 0.26891 Eigenvalues --- 0.26955 0.27714 0.27937 0.28034 0.35191 Eigenvalues --- 0.36551 0.38622 0.40791 0.46457 0.52917 Eigenvalues --- 0.60309 0.66231 0.75386 0.767471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 A3 D7 D6 D8 1 0.50564 0.46632 0.42099 0.41902 0.39942 D11 D5 D10 D9 D3 1 -0.04396 -0.04273 -0.04212 -0.03359 -0.02313 RFO step: Lambda0=1.660449991D-06 Lambda=-8.33515678D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00502488 RMS(Int)= 0.06725659 Iteration 2 RMS(Cart)= 0.00255440 RMS(Int)= 0.06415488 Iteration 3 RMS(Cart)= 0.00229513 RMS(Int)= 0.06131498 Iteration 4 RMS(Cart)= 0.00208978 RMS(Int)= 0.05868242 Iteration 5 RMS(Cart)= 0.00191853 RMS(Int)= 0.05622224 Iteration 6 RMS(Cart)= 0.00177132 RMS(Int)= 0.05390764 Iteration 7 RMS(Cart)= 0.00163881 RMS(Int)= 0.05171401 Iteration 8 RMS(Cart)= 0.00150502 RMS(Int)= 0.04958676 Iteration 9 RMS(Cart)= 0.00135130 RMS(Int)= 0.04682210 Iteration 10 RMS(Cart)= 0.00002275 RMS(Int)= 0.04679266 Iteration 11 RMS(Cart)= 0.00002258 RMS(Int)= 0.04676340 Iteration 12 RMS(Cart)= 0.00002240 RMS(Int)= 0.04673433 Iteration 13 RMS(Cart)= 0.00002224 RMS(Int)= 0.04670542 Iteration 14 RMS(Cart)= 0.00002209 RMS(Int)= 0.04667662 Iteration 15 RMS(Cart)= 0.00002194 RMS(Int)= 0.04664787 Iteration 16 RMS(Cart)= 0.00002182 RMS(Int)= 0.04661897 Iteration 17 RMS(Cart)= 0.00002174 RMS(Int)= 0.04658886 Iteration 18 RMS(Cart)= 0.00002210 RMS(Int)= 0.52262177 Iteration 19 RMS(Cart)= 0.00095666 RMS(Int)= 0.04533733 Iteration 20 RMS(Cart)= 0.00000742 RMS(Int)= 0.04532776 Iteration 21 RMS(Cart)= 0.00000738 RMS(Int)= 0.04531824 Iteration 22 RMS(Cart)= 0.00000731 RMS(Int)= 0.04530880 Iteration 23 RMS(Cart)= 0.00000726 RMS(Int)= 0.04529942 Iteration 24 RMS(Cart)= 0.00000721 RMS(Int)= 0.04529010 Iteration 25 RMS(Cart)= 0.00000717 RMS(Int)= 0.04528085 Iteration 26 RMS(Cart)= 0.00000712 RMS(Int)= 0.04527166 Iteration 27 RMS(Cart)= 0.00000707 RMS(Int)= 0.04526254 Iteration 28 RMS(Cart)= 0.00000702 RMS(Int)= 0.04525347 Iteration 29 RMS(Cart)= 0.00000697 RMS(Int)= 0.04524446 Iteration 30 RMS(Cart)= 0.00000693 RMS(Int)= 0.04523551 Iteration 31 RMS(Cart)= 0.00000688 RMS(Int)= 0.04522662 Iteration 32 RMS(Cart)= 0.00000683 RMS(Int)= 0.04521778 Iteration 33 RMS(Cart)= 0.00000679 RMS(Int)= 0.04520901 Iteration 34 RMS(Cart)= 0.00000674 RMS(Int)= 0.04520029 Iteration 35 RMS(Cart)= 0.00000670 RMS(Int)= 0.04519162 Iteration 36 RMS(Cart)= 0.00000666 RMS(Int)= 0.04518301 Iteration 37 RMS(Cart)= 0.00000661 RMS(Int)= 0.04517444 Iteration 38 RMS(Cart)= 0.00000657 RMS(Int)= 0.04516593 Iteration 39 RMS(Cart)= 0.00000653 RMS(Int)= 0.04515747 Iteration 40 RMS(Cart)= 0.00000648 RMS(Int)= 0.04514906 Iteration 41 RMS(Cart)= 0.00000645 RMS(Int)= 0.04514068 Iteration 42 RMS(Cart)= 0.00000641 RMS(Int)= 0.04513235 Iteration 43 RMS(Cart)= 0.00000638 RMS(Int)= 0.04512404 Iteration 44 RMS(Cart)= 0.00000634 RMS(Int)= 0.04511576 Iteration 45 RMS(Cart)= 0.00000630 RMS(Int)= 0.04510747 Iteration 46 RMS(Cart)= 0.00000628 RMS(Int)= 0.04509909 Iteration 47 RMS(Cart)= 0.00000631 RMS(Int)= 0.04509003 Iteration 48 RMS(Cart)= 0.00000745 RMS(Int)= 0.52259894 Iteration 49 RMS(Cart)= 0.00092976 RMS(Int)= 0.04389210 New curvilinear step failed, DQL= 5.46D+00 SP=-2.23D-03. ITry= 1 IFail=1 DXMaxC= 1.46D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00471253 RMS(Int)= 0.06011006 Iteration 2 RMS(Cart)= 0.00213677 RMS(Int)= 0.05744760 Iteration 3 RMS(Cart)= 0.00195799 RMS(Int)= 0.05496744 Iteration 4 RMS(Cart)= 0.00180690 RMS(Int)= 0.05264119 Iteration 5 RMS(Cart)= 0.00166212 RMS(Int)= 0.05045583 Iteration 6 RMS(Cart)= 0.00151913 RMS(Int)= 0.04840928 Iteration 7 RMS(Cart)= 0.00136878 RMS(Int)= 0.04652744 Iteration 8 RMS(Cart)= 0.00123422 RMS(Int)= 0.04475147 Iteration 9 RMS(Cart)= 0.00050942 RMS(Int)= 0.04403980 Iteration 10 RMS(Cart)= 0.00048732 RMS(Int)= 0.04306332 New curvilinear step failed, DQL= 5.46D+00 SP=-1.69D-02. ITry= 2 IFail=1 DXMaxC= 1.14D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00440775 RMS(Int)= 0.05296829 Iteration 2 RMS(Cart)= 0.00176645 RMS(Int)= 0.05070405 Iteration 3 RMS(Cart)= 0.00161301 RMS(Int)= 0.04860026 Iteration 4 RMS(Cart)= 0.00145711 RMS(Int)= 0.04668447 Iteration 5 RMS(Cart)= 0.00132212 RMS(Int)= 0.04493971 Iteration 6 RMS(Cart)= 0.00120545 RMS(Int)= 0.04334068 Iteration 7 RMS(Cart)= 0.00110326 RMS(Int)= 0.04186519 Iteration 8 RMS(Cart)= 0.00101224 RMS(Int)= 0.04049003 Iteration 9 RMS(Cart)= 0.00092900 RMS(Int)= 0.03917047 Iteration 10 RMS(Cart)= 0.00037690 RMS(Int)= 0.03865247 Iteration 11 RMS(Cart)= 0.00036345 RMS(Int)= 0.03804746 New curvilinear step failed, DQL= 5.45D+00 SP=-3.39D-02. ITry= 3 IFail=1 DXMaxC= 1.02D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00404833 RMS(Int)= 0.04587704 Iteration 2 RMS(Cart)= 0.00131634 RMS(Int)= 0.04417727 Iteration 3 RMS(Cart)= 0.00120390 RMS(Int)= 0.04262025 Iteration 4 RMS(Cart)= 0.00110622 RMS(Int)= 0.04118716 Iteration 5 RMS(Cart)= 0.00102064 RMS(Int)= 0.03986246 Iteration 6 RMS(Cart)= 0.00094509 RMS(Int)= 0.03863318 Iteration 7 RMS(Cart)= 0.00087790 RMS(Int)= 0.03748829 Iteration 8 RMS(Cart)= 0.00081773 RMS(Int)= 0.03641823 Iteration 9 RMS(Cart)= 0.00076344 RMS(Int)= 0.03541443 Iteration 10 RMS(Cart)= 0.00071402 RMS(Int)= 0.03446855 Iteration 11 RMS(Cart)= 0.00066846 RMS(Int)= 0.03357058 Iteration 12 RMS(Cart)= 0.00062545 RMS(Int)= 0.03269924 Iteration 13 RMS(Cart)= 0.00024851 RMS(Int)= 0.03236512 Iteration 14 RMS(Cart)= 0.00024191 RMS(Int)= 0.03201865 New curvilinear step failed, DQL= 5.45D+00 SP=-4.97D-02. ITry= 4 IFail=1 DXMaxC= 9.55D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00346466 RMS(Int)= 0.03935542 Iteration 2 RMS(Cart)= 0.00095463 RMS(Int)= 0.03813006 Iteration 3 RMS(Cart)= 0.00088733 RMS(Int)= 0.03699000 Iteration 4 RMS(Cart)= 0.00082742 RMS(Int)= 0.03592595 Iteration 5 RMS(Cart)= 0.00077378 RMS(Int)= 0.03492996 Iteration 6 RMS(Cart)= 0.00072553 RMS(Int)= 0.03399523 Iteration 7 RMS(Cart)= 0.00068192 RMS(Int)= 0.03311586 Iteration 8 RMS(Cart)= 0.00064235 RMS(Int)= 0.03228673 Iteration 9 RMS(Cart)= 0.00060630 RMS(Int)= 0.03150333 Iteration 10 RMS(Cart)= 0.00057334 RMS(Int)= 0.03076172 Iteration 11 RMS(Cart)= 0.00054311 RMS(Int)= 0.03005838 Iteration 12 RMS(Cart)= 0.00051527 RMS(Int)= 0.02939019 Iteration 13 RMS(Cart)= 0.00048957 RMS(Int)= 0.02875434 Iteration 14 RMS(Cart)= 0.00046576 RMS(Int)= 0.02814828 Iteration 15 RMS(Cart)= 0.00044362 RMS(Int)= 0.02756966 Iteration 16 RMS(Cart)= 0.00042296 RMS(Int)= 0.02701625 Iteration 17 RMS(Cart)= 0.00040361 RMS(Int)= 0.02648582 Iteration 18 RMS(Cart)= 0.00038533 RMS(Int)= 0.02597583 Iteration 19 RMS(Cart)= 0.00036793 RMS(Int)= 0.02548263 Iteration 20 RMS(Cart)= 0.00035101 RMS(Int)= 0.02499723 Iteration 21 RMS(Cart)= 0.00013451 RMS(Int)= 0.02481794 Iteration 22 RMS(Cart)= 0.00013210 RMS(Int)= 0.02463636 New curvilinear step failed, DQL= 5.45D+00 SP=-6.65D-02. ITry= 5 IFail=1 DXMaxC= 9.67D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00288723 RMS(Int)= 0.03282754 Iteration 2 RMS(Cart)= 0.00065242 RMS(Int)= 0.03199349 Iteration 3 RMS(Cart)= 0.00061550 RMS(Int)= 0.03120617 Iteration 4 RMS(Cart)= 0.00058182 RMS(Int)= 0.03046148 Iteration 5 RMS(Cart)= 0.00055102 RMS(Int)= 0.02975583 Iteration 6 RMS(Cart)= 0.00052276 RMS(Int)= 0.02908600 Iteration 7 RMS(Cart)= 0.00049676 RMS(Int)= 0.02844915 Iteration 8 RMS(Cart)= 0.00047277 RMS(Int)= 0.02784275 Iteration 9 RMS(Cart)= 0.00045058 RMS(Int)= 0.02726453 Iteration 10 RMS(Cart)= 0.00043001 RMS(Int)= 0.02671243 Iteration 11 RMS(Cart)= 0.00041090 RMS(Int)= 0.02618462 Iteration 12 RMS(Cart)= 0.00039311 RMS(Int)= 0.02567944 Iteration 13 RMS(Cart)= 0.00037650 RMS(Int)= 0.02519538 Iteration 14 RMS(Cart)= 0.00036099 RMS(Int)= 0.02473106 Iteration 15 RMS(Cart)= 0.00034645 RMS(Int)= 0.02428523 Iteration 16 RMS(Cart)= 0.00033283 RMS(Int)= 0.02385674 Iteration 17 RMS(Cart)= 0.00032002 RMS(Int)= 0.02344456 Iteration 18 RMS(Cart)= 0.00030797 RMS(Int)= 0.02304771 Iteration 19 RMS(Cart)= 0.00029662 RMS(Int)= 0.02266530 Iteration 20 RMS(Cart)= 0.00028591 RMS(Int)= 0.02229653 Iteration 21 RMS(Cart)= 0.00027578 RMS(Int)= 0.02194063 Iteration 22 RMS(Cart)= 0.00026621 RMS(Int)= 0.02159691 Iteration 23 RMS(Cart)= 0.00025713 RMS(Int)= 0.02126471 Iteration 24 RMS(Cart)= 0.00024853 RMS(Int)= 0.02094343 Iteration 25 RMS(Cart)= 0.00024035 RMS(Int)= 0.02063251 Iteration 26 RMS(Cart)= 0.00023258 RMS(Int)= 0.02033142 Iteration 27 RMS(Cart)= 0.00022518 RMS(Int)= 0.02003966 Iteration 28 RMS(Cart)= 0.00021812 RMS(Int)= 0.01975676 Iteration 29 RMS(Cart)= 0.00021139 RMS(Int)= 0.01948229 Iteration 30 RMS(Cart)= 0.00020495 RMS(Int)= 0.01921580 Iteration 31 RMS(Cart)= 0.00019879 RMS(Int)= 0.01895688 Iteration 32 RMS(Cart)= 0.00019288 RMS(Int)= 0.01870511 Iteration 33 RMS(Cart)= 0.00018719 RMS(Int)= 0.01846003 Iteration 34 RMS(Cart)= 0.00018170 RMS(Int)= 0.01822111 Iteration 35 RMS(Cart)= 0.00017638 RMS(Int)= 0.01798764 Iteration 36 RMS(Cart)= 0.00017117 RMS(Int)= 0.01775831 Iteration 37 RMS(Cart)= 0.00006308 RMS(Int)= 0.01767595 Iteration 38 RMS(Cart)= 0.00006241 RMS(Int)= 0.01759413 Iteration 39 RMS(Cart)= 0.00006173 RMS(Int)= 0.01751266 New curvilinear step failed, DQL= 5.44D+00 SP=-8.26D-02. ITry= 6 IFail=1 DXMaxC= 9.65D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00230979 RMS(Int)= 0.02628506 Iteration 2 RMS(Cart)= 0.00041223 RMS(Int)= 0.02575966 Iteration 3 RMS(Cart)= 0.00039407 RMS(Int)= 0.02525720 Iteration 4 RMS(Cart)= 0.00037718 RMS(Int)= 0.02477609 Iteration 5 RMS(Cart)= 0.00036142 RMS(Int)= 0.02431492 Iteration 6 RMS(Cart)= 0.00034669 RMS(Int)= 0.02387238 Iteration 7 RMS(Cart)= 0.00033290 RMS(Int)= 0.02344731 Iteration 8 RMS(Cart)= 0.00031996 RMS(Int)= 0.02303861 Iteration 9 RMS(Cart)= 0.00030781 RMS(Int)= 0.02264531 Iteration 10 RMS(Cart)= 0.00029639 RMS(Int)= 0.02226649 Iteration 11 RMS(Cart)= 0.00028562 RMS(Int)= 0.02190133 Iteration 12 RMS(Cart)= 0.00027546 RMS(Int)= 0.02154906 Iteration 13 RMS(Cart)= 0.00026587 RMS(Int)= 0.02120897 Iteration 14 RMS(Cart)= 0.00025679 RMS(Int)= 0.02088039 Iteration 15 RMS(Cart)= 0.00024820 RMS(Int)= 0.02056273 Iteration 16 RMS(Cart)= 0.00024005 RMS(Int)= 0.02025541 Iteration 17 RMS(Cart)= 0.00023233 RMS(Int)= 0.01995793 Iteration 18 RMS(Cart)= 0.00022498 RMS(Int)= 0.01966977 Iteration 19 RMS(Cart)= 0.00021800 RMS(Int)= 0.01939050 Iteration 20 RMS(Cart)= 0.00021135 RMS(Int)= 0.01911968 Iteration 21 RMS(Cart)= 0.00020502 RMS(Int)= 0.01885692 Iteration 22 RMS(Cart)= 0.00019898 RMS(Int)= 0.01860185 Iteration 23 RMS(Cart)= 0.00019322 RMS(Int)= 0.01835411 Iteration 24 RMS(Cart)= 0.00018771 RMS(Int)= 0.01811339 Iteration 25 RMS(Cart)= 0.00018245 RMS(Int)= 0.01787936 Iteration 26 RMS(Cart)= 0.00017742 RMS(Int)= 0.01765175 Iteration 27 RMS(Cart)= 0.00017260 RMS(Int)= 0.01743029 Iteration 28 RMS(Cart)= 0.00016798 RMS(Int)= 0.01721471 Iteration 29 RMS(Cart)= 0.00016355 RMS(Int)= 0.01700477 Iteration 30 RMS(Cart)= 0.00015931 RMS(Int)= 0.01680025 Iteration 31 RMS(Cart)= 0.00015523 RMS(Int)= 0.01660092 Iteration 32 RMS(Cart)= 0.00015132 RMS(Int)= 0.01640660 Iteration 33 RMS(Cart)= 0.00014755 RMS(Int)= 0.01621707 Iteration 34 RMS(Cart)= 0.00014393 RMS(Int)= 0.01603217 Iteration 35 RMS(Cart)= 0.00014045 RMS(Int)= 0.01585171 Iteration 36 RMS(Cart)= 0.00013710 RMS(Int)= 0.01567553 Iteration 37 RMS(Cart)= 0.00013387 RMS(Int)= 0.01550347 Iteration 38 RMS(Cart)= 0.00013076 RMS(Int)= 0.01533539 Iteration 39 RMS(Cart)= 0.00012775 RMS(Int)= 0.01517115 Iteration 40 RMS(Cart)= 0.00012486 RMS(Int)= 0.01501060 Iteration 41 RMS(Cart)= 0.00012206 RMS(Int)= 0.01485363 Iteration 42 RMS(Cart)= 0.00011936 RMS(Int)= 0.01470010 Iteration 43 RMS(Cart)= 0.00011676 RMS(Int)= 0.01454991 Iteration 44 RMS(Cart)= 0.00011423 RMS(Int)= 0.01440294 Iteration 45 RMS(Cart)= 0.00011180 RMS(Int)= 0.01425908 Iteration 46 RMS(Cart)= 0.00010944 RMS(Int)= 0.01411824 Iteration 47 RMS(Cart)= 0.00010716 RMS(Int)= 0.01398031 Iteration 48 RMS(Cart)= 0.00010495 RMS(Int)= 0.01384521 Iteration 49 RMS(Cart)= 0.00010281 RMS(Int)= 0.01371284 Iteration 50 RMS(Cart)= 0.00010074 RMS(Int)= 0.01358312 Iteration 51 RMS(Cart)= 0.00009873 RMS(Int)= 0.01345597 Iteration 52 RMS(Cart)= 0.00009678 RMS(Int)= 0.01333131 Iteration 53 RMS(Cart)= 0.00009489 RMS(Int)= 0.01320907 Iteration 54 RMS(Cart)= 0.00009306 RMS(Int)= 0.01308917 Iteration 55 RMS(Cart)= 0.00009128 RMS(Int)= 0.01297155 Iteration 56 RMS(Cart)= 0.00008955 RMS(Int)= 0.01285613 Iteration 57 RMS(Cart)= 0.00008787 RMS(Int)= 0.01274286 Iteration 58 RMS(Cart)= 0.00008624 RMS(Int)= 0.01263167 Iteration 59 RMS(Cart)= 0.00008465 RMS(Int)= 0.01252251 Iteration 60 RMS(Cart)= 0.00008311 RMS(Int)= 0.01241531 Iteration 61 RMS(Cart)= 0.00008161 RMS(Int)= 0.01231003 Iteration 62 RMS(Cart)= 0.00008016 RMS(Int)= 0.01220661 Iteration 63 RMS(Cart)= 0.00007874 RMS(Int)= 0.01210499 Iteration 64 RMS(Cart)= 0.00007736 RMS(Int)= 0.01200514 Iteration 65 RMS(Cart)= 0.00007601 RMS(Int)= 0.01190700 Iteration 66 RMS(Cart)= 0.00007470 RMS(Int)= 0.01181053 Iteration 67 RMS(Cart)= 0.00007343 RMS(Int)= 0.01171569 Iteration 68 RMS(Cart)= 0.00007218 RMS(Int)= 0.01162242 Iteration 69 RMS(Cart)= 0.00007097 RMS(Int)= 0.01153069 Iteration 70 RMS(Cart)= 0.00006979 RMS(Int)= 0.01144047 Iteration 71 RMS(Cart)= 0.00006863 RMS(Int)= 0.01135170 Iteration 72 RMS(Cart)= 0.00006751 RMS(Int)= 0.01126435 Iteration 73 RMS(Cart)= 0.00006641 RMS(Int)= 0.01117839 Iteration 74 RMS(Cart)= 0.00006533 RMS(Int)= 0.01109377 Iteration 75 RMS(Cart)= 0.00006428 RMS(Int)= 0.01101047 Iteration 76 RMS(Cart)= 0.00006326 RMS(Int)= 0.01092843 Iteration 77 RMS(Cart)= 0.00006225 RMS(Int)= 0.01084764 Iteration 78 RMS(Cart)= 0.00006127 RMS(Int)= 0.01076805 Iteration 79 RMS(Cart)= 0.00006031 RMS(Int)= 0.01068962 Iteration 80 RMS(Cart)= 0.00005937 RMS(Int)= 0.01061230 Iteration 81 RMS(Cart)= 0.00005844 RMS(Int)= 0.01053606 Iteration 82 RMS(Cart)= 0.00005753 RMS(Int)= 0.01046083 Iteration 83 RMS(Cart)= 0.00005664 RMS(Int)= 0.01038653 Iteration 84 RMS(Cart)= 0.00005576 RMS(Int)= 0.01031306 Iteration 85 RMS(Cart)= 0.00001956 RMS(Int)= 0.01028770 Iteration 86 RMS(Cart)= 0.00001946 RMS(Int)= 0.01026246 Iteration 87 RMS(Cart)= 0.00001935 RMS(Int)= 0.01023732 Iteration 88 RMS(Cart)= 0.00001925 RMS(Int)= 0.01021228 Iteration 89 RMS(Cart)= 0.00001914 RMS(Int)= 0.01018733 Iteration 90 RMS(Cart)= 0.00001904 RMS(Int)= 0.01016245 New curvilinear step failed, DQL= 5.44D+00 SP=-9.78D-02. ITry= 7 IFail=1 DXMaxC= 9.72D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00173234 RMS(Int)= 0.01972973 Iteration 2 RMS(Cart)= 0.00023615 RMS(Int)= 0.01942938 Iteration 3 RMS(Cart)= 0.00022818 RMS(Int)= 0.01913909 Iteration 4 RMS(Cart)= 0.00022063 RMS(Int)= 0.01885834 Iteration 5 RMS(Cart)= 0.00021348 RMS(Int)= 0.01858663 Iteration 6 RMS(Cart)= 0.00020669 RMS(Int)= 0.01832350 Iteration 7 RMS(Cart)= 0.00020024 RMS(Int)= 0.01806853 Iteration 8 RMS(Cart)= 0.00019411 RMS(Int)= 0.01782131 Iteration 9 RMS(Cart)= 0.00018827 RMS(Int)= 0.01758148 Iteration 10 RMS(Cart)= 0.00018271 RMS(Int)= 0.01734868 Iteration 11 RMS(Cart)= 0.00017741 RMS(Int)= 0.01712260 Iteration 12 RMS(Cart)= 0.00017235 RMS(Int)= 0.01690293 Iteration 13 RMS(Cart)= 0.00016752 RMS(Int)= 0.01668938 Iteration 14 RMS(Cart)= 0.00016290 RMS(Int)= 0.01648169 Iteration 15 RMS(Cart)= 0.00015847 RMS(Int)= 0.01627959 Iteration 16 RMS(Cart)= 0.00015424 RMS(Int)= 0.01608287 Iteration 17 RMS(Cart)= 0.00015019 RMS(Int)= 0.01589128 Iteration 18 RMS(Cart)= 0.00014630 RMS(Int)= 0.01570463 Iteration 19 RMS(Cart)= 0.00014257 RMS(Int)= 0.01552271 Iteration 20 RMS(Cart)= 0.00013899 RMS(Int)= 0.01534533 Iteration 21 RMS(Cart)= 0.00013555 RMS(Int)= 0.01517232 Iteration 22 RMS(Cart)= 0.00013224 RMS(Int)= 0.01500350 Iteration 23 RMS(Cart)= 0.00012906 RMS(Int)= 0.01483872 Iteration 24 RMS(Cart)= 0.00012600 RMS(Int)= 0.01467783 Iteration 25 RMS(Cart)= 0.00012305 RMS(Int)= 0.01452068 Iteration 26 RMS(Cart)= 0.00012021 RMS(Int)= 0.01436714 Iteration 27 RMS(Cart)= 0.00011748 RMS(Int)= 0.01421707 Iteration 28 RMS(Cart)= 0.00011484 RMS(Int)= 0.01407036 Iteration 29 RMS(Cart)= 0.00011229 RMS(Int)= 0.01392689 Iteration 30 RMS(Cart)= 0.00010983 RMS(Int)= 0.01378654 Iteration 31 RMS(Cart)= 0.00010746 RMS(Int)= 0.01364921 Iteration 32 RMS(Cart)= 0.00010516 RMS(Int)= 0.01351479 Iteration 33 RMS(Cart)= 0.00010294 RMS(Int)= 0.01338320 Iteration 34 RMS(Cart)= 0.00010080 RMS(Int)= 0.01325433 Iteration 35 RMS(Cart)= 0.00009872 RMS(Int)= 0.01312811 Iteration 36 RMS(Cart)= 0.00009672 RMS(Int)= 0.01300444 Iteration 37 RMS(Cart)= 0.00009477 RMS(Int)= 0.01288325 Iteration 38 RMS(Cart)= 0.00009289 RMS(Int)= 0.01276445 Iteration 39 RMS(Cart)= 0.00009106 RMS(Int)= 0.01264798 Iteration 40 RMS(Cart)= 0.00008929 RMS(Int)= 0.01253376 Iteration 41 RMS(Cart)= 0.00008757 RMS(Int)= 0.01242173 Iteration 42 RMS(Cart)= 0.00008591 RMS(Int)= 0.01231182 Iteration 43 RMS(Cart)= 0.00008429 RMS(Int)= 0.01220396 Iteration 44 RMS(Cart)= 0.00008272 RMS(Int)= 0.01209810 Iteration 45 RMS(Cart)= 0.00008120 RMS(Int)= 0.01199419 Iteration 46 RMS(Cart)= 0.00007972 RMS(Int)= 0.01189215 Iteration 47 RMS(Cart)= 0.00007828 RMS(Int)= 0.01179196 Iteration 48 RMS(Cart)= 0.00007689 RMS(Int)= 0.01169354 Iteration 49 RMS(Cart)= 0.00007553 RMS(Int)= 0.01159685 Iteration 50 RMS(Cart)= 0.00007421 RMS(Int)= 0.01150185 Iteration 51 RMS(Cart)= 0.00007292 RMS(Int)= 0.01140849 Iteration 52 RMS(Cart)= 0.00007167 RMS(Int)= 0.01131672 Iteration 53 RMS(Cart)= 0.00007045 RMS(Int)= 0.01122650 Iteration 54 RMS(Cart)= 0.00006927 RMS(Int)= 0.01113780 Iteration 55 RMS(Cart)= 0.00006811 RMS(Int)= 0.01105057 Iteration 56 RMS(Cart)= 0.00006699 RMS(Int)= 0.01096478 Iteration 57 RMS(Cart)= 0.00006589 RMS(Int)= 0.01088038 Iteration 58 RMS(Cart)= 0.00006482 RMS(Int)= 0.01079735 Iteration 59 RMS(Cart)= 0.00006378 RMS(Int)= 0.01071564 Iteration 60 RMS(Cart)= 0.00006276 RMS(Int)= 0.01063523 Iteration 61 RMS(Cart)= 0.00006177 RMS(Int)= 0.01055609 Iteration 62 RMS(Cart)= 0.00006081 RMS(Int)= 0.01047818 Iteration 63 RMS(Cart)= 0.00005986 RMS(Int)= 0.01040148 Iteration 64 RMS(Cart)= 0.00005894 RMS(Int)= 0.01032594 Iteration 65 RMS(Cart)= 0.00005804 RMS(Int)= 0.01025156 Iteration 66 RMS(Cart)= 0.00005716 RMS(Int)= 0.01017830 Iteration 67 RMS(Cart)= 0.00005631 RMS(Int)= 0.01010613 Iteration 68 RMS(Cart)= 0.00005547 RMS(Int)= 0.01003503 Iteration 69 RMS(Cart)= 0.00005465 RMS(Int)= 0.00996498 Iteration 70 RMS(Cart)= 0.00005385 RMS(Int)= 0.00989594 Iteration 71 RMS(Cart)= 0.00005307 RMS(Int)= 0.00982791 Iteration 72 RMS(Cart)= 0.00005231 RMS(Int)= 0.00976085 Iteration 73 RMS(Cart)= 0.00005156 RMS(Int)= 0.00969474 Iteration 74 RMS(Cart)= 0.00005083 RMS(Int)= 0.00962957 Iteration 75 RMS(Cart)= 0.00005012 RMS(Int)= 0.00956531 Iteration 76 RMS(Cart)= 0.00004942 RMS(Int)= 0.00950195 Iteration 77 RMS(Cart)= 0.00004873 RMS(Int)= 0.00943945 Iteration 78 RMS(Cart)= 0.00004806 RMS(Int)= 0.00937782 Iteration 79 RMS(Cart)= 0.00004741 RMS(Int)= 0.00931702 Iteration 80 RMS(Cart)= 0.00004677 RMS(Int)= 0.00925704 Iteration 81 RMS(Cart)= 0.00004614 RMS(Int)= 0.00919787 Iteration 82 RMS(Cart)= 0.00004552 RMS(Int)= 0.00913948 Iteration 83 RMS(Cart)= 0.00004492 RMS(Int)= 0.00908186 Iteration 84 RMS(Cart)= 0.00004433 RMS(Int)= 0.00902499 Iteration 85 RMS(Cart)= 0.00004375 RMS(Int)= 0.00896887 Iteration 86 RMS(Cart)= 0.00004318 RMS(Int)= 0.00891347 Iteration 87 RMS(Cart)= 0.00004263 RMS(Int)= 0.00885878 Iteration 88 RMS(Cart)= 0.00004208 RMS(Int)= 0.00880479 Iteration 89 RMS(Cart)= 0.00004155 RMS(Int)= 0.00875148 Iteration 90 RMS(Cart)= 0.00004103 RMS(Int)= 0.00869884 Iteration 91 RMS(Cart)= 0.00004051 RMS(Int)= 0.00864686 Iteration 92 RMS(Cart)= 0.00004001 RMS(Int)= 0.00859552 Iteration 93 RMS(Cart)= 0.00003952 RMS(Int)= 0.00854481 Iteration 94 RMS(Cart)= 0.00003903 RMS(Int)= 0.00849472 Iteration 95 RMS(Cart)= 0.00003856 RMS(Int)= 0.00844524 Iteration 96 RMS(Cart)= 0.00003809 RMS(Int)= 0.00839636 Iteration 97 RMS(Cart)= 0.00003763 RMS(Int)= 0.00834806 Iteration 98 RMS(Cart)= 0.00003718 RMS(Int)= 0.00830034 Iteration 99 RMS(Cart)= 0.00003674 RMS(Int)= 0.00825318 Iteration100 RMS(Cart)= 0.00003631 RMS(Int)= 0.00820658 New curvilinear step not converged. ITry= 8 IFail=1 DXMaxC= 7.04D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00447262 RMS(Int)= 0.00866873 Iteration 2 RMS(Cart)= 0.00500722 RMS(Int)= 0.00251358 Iteration 3 RMS(Cart)= 0.00180188 RMS(Int)= 0.00038739 Iteration 4 RMS(Cart)= 0.00017140 RMS(Int)= 0.00011829 Iteration 5 RMS(Cart)= 0.00000523 RMS(Int)= 0.00011808 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011808 Iteration 1 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000087 ITry= 9 IFail=0 DXMaxC= 7.50D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75893 0.00165 0.00000 0.00442 0.00089 2.75983 R2 2.72541 0.00054 0.00000 0.00071 0.00014 2.72555 R3 4.53534 0.03267 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01289 0.00000 0.00000 0.00000 4.63088 R5 2.05577 0.00009 0.00000 0.00022 0.00004 2.05582 R6 2.74384 0.00047 0.00000 0.00987 0.00185 2.74570 R7 2.56332 0.00022 0.00000 0.00465 0.00090 2.56422 R8 2.05333 0.00008 0.00000 0.00039 0.00008 2.05341 R9 2.55240 0.00077 0.00000 0.00746 0.00140 2.55380 R10 2.53706 -0.00023 0.00000 -0.00029 -0.00006 2.53700 R11 2.81263 -0.00063 0.00000 -0.01576 -0.00304 2.80959 R12 2.78972 -0.00041 0.00000 -0.00860 -0.00162 2.78809 R13 2.04045 -0.00001 0.00000 -0.00019 -0.00004 2.04041 R14 2.04068 -0.00001 0.00000 0.00009 0.00002 2.04070 R15 2.53639 -0.00022 0.00000 0.00036 0.00007 2.53647 R16 2.79784 -0.00050 0.00000 -0.00735 -0.00147 2.79638 R17 2.03646 0.00000 0.00000 0.00022 0.00004 2.03651 R18 2.04080 0.00001 0.00000 0.00008 0.00002 2.04082 R19 2.07033 -0.00001 0.00000 -0.00032 -0.00006 2.07027 R20 2.06356 -0.00001 0.00000 -0.00121 -0.00024 2.06332 A1 1.88201 0.00414 0.00000 0.02905 0.00614 1.88816 A2 1.25952 -0.00414 0.00000 -0.02879 -0.00610 1.25342 A3 3.13794 -0.00024 0.00000 0.01456 0.00281 3.14075 A4 2.47459 0.00279 0.00000 0.07101 0.01361 2.48821 A5 2.05864 0.00014 0.00000 0.00235 0.00044 2.05908 A6 2.13404 0.00019 0.00000 0.00125 0.00023 2.13427 A7 2.08622 -0.00032 0.00000 -0.00342 -0.00064 2.08558 A8 2.06095 0.00016 0.00000 0.00046 0.00009 2.06104 A9 2.08602 -0.00011 0.00000 -0.00177 -0.00036 2.08566 A10 2.13233 -0.00001 0.00000 0.00071 0.00015 2.13247 A11 2.14919 -0.00012 0.00000 -0.00211 -0.00043 2.14876 A12 2.10543 -0.00001 0.00000 0.00072 0.00014 2.10557 A13 2.02857 0.00013 0.00000 0.00140 0.00028 2.02886 A14 2.15877 0.00000 0.00000 0.00094 0.00019 2.15895 A15 2.15250 0.00000 0.00000 -0.00030 -0.00006 2.15244 A16 1.97188 0.00001 0.00000 -0.00064 -0.00013 1.97175 A17 2.15552 -0.00012 0.00000 -0.00380 -0.00070 2.15481 A18 2.02137 0.00028 0.00000 0.00838 0.00157 2.02294 A19 2.10609 -0.00016 0.00000 -0.00462 -0.00087 2.10522 A20 2.16305 -0.00003 0.00000 -0.00100 -0.00020 2.16285 A21 2.15299 0.00000 0.00000 0.00081 0.00016 2.15315 A22 1.96705 0.00003 0.00000 0.00014 0.00003 1.96708 A23 1.73814 -0.00055 0.00000 0.07103 0.01406 1.75220 A24 1.66807 -0.00094 0.00000 -0.04653 -0.00934 1.65873 A25 1.57046 0.00097 0.00000 -0.01295 -0.00245 1.56802 A26 2.13248 0.00022 0.00000 -0.00510 -0.00098 2.13150 A27 2.09621 0.00000 0.00000 0.00073 0.00005 2.09626 A28 2.01237 -0.00005 0.00000 -0.00032 0.00000 2.01237 A29 1.44432 0.00123 0.00000 -0.03263 -0.00650 1.43783 A30 1.29888 0.00121 0.00000 0.01316 0.00243 1.30130 A31 2.04461 -0.00203 0.00000 0.01728 0.00361 2.04822 A32 2.14962 -0.00010 0.00000 -0.00015 -0.00003 2.14959 A33 2.10849 0.00021 0.00000 0.01010 0.00197 2.11046 A34 2.02368 -0.00014 0.00000 -0.00964 -0.00187 2.02181 D1 2.92794 0.00003 0.00000 0.28225 0.05654 2.98448 D2 -0.20982 0.00029 0.00000 0.26699 0.05359 -0.15624 D3 1.16189 -0.00007 0.00000 -0.15075 -0.02983 1.13205 D4 -1.00234 0.00008 0.00000 -0.14935 -0.02949 -1.03183 D5 -3.01692 0.00007 0.00000 -0.14549 -0.02885 -3.04577 D6 -0.39315 -0.00018 0.00000 -0.15541 -0.03108 -0.42423 D7 -2.55738 -0.00003 0.00000 -0.15401 -0.03074 -2.58812 D8 1.71123 -0.00004 0.00000 -0.15015 -0.03009 1.68113 D9 -0.81111 0.00060 0.00000 -0.29244 -0.05864 -0.86974 D10 1.41315 -0.00052 0.00000 -0.28289 -0.05667 1.35648 D11 -2.92291 0.00005 0.00000 -0.28964 -0.05805 -2.98095 D12 -0.05144 0.00069 0.00000 -0.00292 -0.00059 -0.05204 D13 -3.10051 0.00026 0.00000 0.00411 0.00089 -3.09963 D14 2.99300 0.00080 0.00000 -0.00077 -0.00025 2.99275 D15 -0.05607 0.00037 0.00000 0.00626 0.00123 -0.05484 D16 1.57252 0.00105 0.00000 0.01216 0.00252 1.57504 D17 -2.91531 -0.00040 0.00000 0.00221 0.00040 -2.91491 D18 -0.09597 0.00023 0.00000 -0.01531 -0.00305 -0.09902 D19 -1.46756 0.00094 0.00000 0.00986 0.00215 -1.46541 D20 0.32780 -0.00051 0.00000 -0.00009 0.00003 0.32782 D21 -3.13605 0.00012 0.00000 -0.01760 -0.00342 -3.13947 D22 0.94389 0.00231 0.00000 -0.00322 -0.00090 0.94299 D23 -0.20826 -0.00022 0.00000 0.00519 0.00103 -0.20723 D24 2.99235 0.00070 0.00000 -0.00098 -0.00026 2.99209 D25 -2.10125 0.00185 0.00000 0.00413 0.00065 -2.10060 D26 3.02978 -0.00068 0.00000 0.01254 0.00258 3.03236 D27 -0.05280 0.00024 0.00000 0.00636 0.00129 -0.05151 D28 -0.00501 0.00018 0.00000 0.00417 0.00081 -0.00421 D29 3.12652 0.00017 0.00000 0.00391 0.00075 3.12728 D30 3.13838 -0.00017 0.00000 0.00295 0.00062 3.13900 D31 -0.01327 -0.00018 0.00000 0.00269 0.00057 -0.01270 D32 0.08734 -0.00062 0.00000 0.02965 0.00593 0.09327 D33 -3.07592 -0.00073 0.00000 0.02752 0.00554 -3.07038 D34 -3.05598 -0.00028 0.00000 0.03082 0.00611 -3.04988 D35 0.06394 -0.00039 0.00000 0.02870 0.00572 0.06966 D36 2.10880 -0.00201 0.00000 0.01091 0.00228 2.11108 D37 -2.94906 0.00062 0.00000 -0.02121 -0.00427 -2.95333 D38 0.13616 -0.00025 0.00000 -0.01471 -0.00292 0.13324 D39 -1.03111 -0.00233 0.00000 0.00977 0.00210 -1.02901 D40 0.19421 0.00029 0.00000 -0.02235 -0.00444 0.18977 D41 -3.00375 -0.00058 0.00000 -0.01585 -0.00309 -3.00684 D42 3.13368 -0.00005 0.00000 -0.00265 -0.00051 3.13317 D43 0.00828 -0.00005 0.00000 0.00172 0.00036 0.00865 D44 0.01477 0.00006 0.00000 -0.00058 -0.00014 0.01463 D45 -3.11062 0.00006 0.00000 0.00378 0.00074 -3.10989 D46 1.50872 -0.00080 0.00000 0.03351 0.00651 1.51523 D47 -0.32420 0.00044 0.00000 -0.01966 -0.00394 -0.32814 D48 3.12529 -0.00017 0.00000 -0.00316 -0.00066 3.12462 D49 -1.65388 -0.00091 0.00000 0.03145 0.00614 -1.64774 D50 2.79638 0.00034 0.00000 -0.02172 -0.00431 2.79207 D51 -0.03732 -0.00028 0.00000 -0.00522 -0.00104 -0.03835 Item Value Threshold Converged? Maximum Force 0.000734 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.074987 0.001800 NO RMS Displacement 0.011456 0.001200 NO Predicted change in Energy=-6.807187D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.964749 0.086458 -0.190463 2 8 0 0.764870 -0.395128 -0.869611 3 8 0 3.030946 0.160681 -1.158936 4 6 0 -0.029925 -1.377654 1.438637 5 1 0 0.491579 -2.043975 2.122418 6 6 0 -0.896858 -1.972472 0.435784 7 1 0 -0.947501 -3.056539 0.381302 8 6 0 -1.579626 0.291920 -0.332857 9 6 0 -2.387349 1.015912 -1.123923 10 1 0 -2.470591 2.091162 -1.071533 11 1 0 -3.015990 0.581174 -1.886798 12 6 0 -0.702829 0.897077 0.704204 13 6 0 -0.715073 2.203154 1.013428 14 1 0 -0.088329 2.648277 1.768702 15 1 0 -1.368956 2.919785 0.538899 16 6 0 0.191087 -0.038956 1.421490 17 1 0 0.844545 0.419787 2.171658 18 6 0 -1.521350 -1.176793 -0.460442 19 1 0 -2.064765 -1.602974 -1.306156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.460437 0.000000 3 O 1.442299 2.351113 0.000000 4 C 2.962485 2.631552 4.299162 0.000000 5 H 3.472520 3.427190 4.698530 1.087892 0.000000 6 C 3.580527 2.636933 4.745643 1.452960 2.185774 7 H 4.322794 3.402956 5.343303 2.185991 2.475424 8 C 3.553179 2.501360 4.685830 2.885696 3.971735 9 C 4.547086 3.462975 5.485488 4.225319 5.309413 10 H 4.946450 4.085415 5.831064 4.928538 6.006259 11 H 5.284890 4.035188 6.105083 4.879765 5.938709 12 C 2.928055 2.510145 4.237293 2.483263 3.476742 13 C 3.620940 3.533715 4.787852 3.670480 4.552360 14 H 3.823137 4.117154 4.948644 4.039861 4.741165 15 H 4.435460 4.186378 5.463922 4.590263 5.532454 16 C 2.400000 2.388563 3.842299 1.356928 2.145157 17 H 2.635448 3.149564 3.992537 2.129040 2.489405 18 C 3.717738 2.450556 4.795846 2.423054 3.387485 19 H 4.509538 3.107458 5.394295 3.424212 4.299360 6 7 8 9 10 6 C 0.000000 7 H 1.086616 0.000000 8 C 2.486856 3.481635 0.000000 9 C 3.685741 4.574245 1.342522 0.000000 10 H 4.611048 5.561417 2.139330 1.079739 0.000000 11 H 4.050459 4.759819 2.135777 1.079891 1.800606 12 C 2.888600 3.974319 1.486769 2.488730 2.775620 13 C 4.219310 5.302639 2.492539 2.962148 2.727902 14 H 4.876650 5.933632 3.491838 4.039479 3.748664 15 H 4.916065 5.993239 2.776691 2.725222 2.119837 16 C 2.427699 3.388832 2.514485 3.773620 4.223399 17 H 3.430546 4.301354 3.487914 4.654176 4.929696 18 C 1.351413 2.138055 1.475396 2.449106 3.457459 19 H 2.129528 2.491715 2.184787 2.644963 3.723759 11 12 13 14 15 11 H 0.000000 12 C 3.487664 0.000000 13 C 4.041825 1.342240 0.000000 14 H 5.119257 2.139502 1.077674 0.000000 15 H 3.750444 2.135977 1.079953 1.796145 0.000000 16 C 4.649159 1.479778 2.452489 2.723941 3.459314 17 H 5.603645 2.185313 2.637101 2.449244 3.716917 18 C 2.712727 2.515416 3.774443 4.653364 4.219462 19 H 2.452035 3.485208 4.657118 5.606620 4.933936 16 17 18 19 16 C 0.000000 17 H 1.095538 0.000000 18 C 2.787253 3.882586 0.000000 19 H 3.869764 4.964960 1.091862 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 1.877787 0.250834 -0.053556 2 8 0 0.776784 -0.257455 -0.867380 3 8 0 3.000858 0.502920 -0.922687 4 6 0 -0.094670 -1.518018 1.271923 5 1 0 0.431922 -2.203268 1.932712 6 6 0 -0.831549 -2.080877 0.153311 7 1 0 -0.783543 -3.155226 -0.002268 8 6 0 -1.651338 0.185169 -0.461045 9 6 0 -2.459552 0.915095 -1.246135 10 1 0 -2.639662 1.970199 -1.104176 11 1 0 -2.991003 0.506993 -2.092998 12 6 0 -0.908038 0.755781 0.693247 13 6 0 -1.056320 2.020842 1.116614 14 1 0 -0.527106 2.439828 1.956712 15 1 0 -1.733985 2.725280 0.657446 16 6 0 0.009620 -0.170529 1.392960 17 1 0 0.564560 0.264596 2.231358 18 6 0 -1.456329 -1.255061 -0.715017 19 1 0 -1.897843 -1.639886 -1.636503 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4643932 0.8553736 0.7649916 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7311123829 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.006601 0.000103 0.005979 Ang= -1.02 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) = 0.334952589263E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-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 0.001124989 -0.010799557 -0.053498973 2 8 0.010213397 0.003241137 -0.001776159 3 8 0.015756760 0.007963638 0.018178777 4 6 -0.000223452 0.000074862 -0.000114393 5 1 0.000013167 0.000011692 -0.000053743 6 6 0.000054377 0.000211927 -0.000124742 7 1 -0.000052426 0.000030103 0.000042457 8 6 -0.000012590 -0.000015207 -0.000184057 9 6 -0.000081854 0.000025102 -0.000034778 10 1 -0.000001598 0.000004502 -0.000000163 11 1 -0.000001280 -0.000001527 -0.000003945 12 6 0.000075493 0.000296873 0.000221511 13 6 -0.000001125 0.000104940 0.000045561 14 1 0.000000408 0.000001323 -0.000000186 15 1 -0.000003742 0.000002267 0.000005548 16 6 -0.017227181 0.002689327 0.035340236 17 1 0.000070273 -0.000094169 0.000003494 18 6 -0.009691308 -0.003695564 0.001945693 19 1 -0.000012308 -0.000051668 0.000007860 ------------------------------------------------------------------- Cartesian Forces: Max 0.053498973 RMS 0.009737640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032750989 RMS 0.003557700 Search for a saddle point. Step number 84 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 76 78 79 80 81 82 83 84 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 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.02408 -0.00015 0.00176 0.01159 0.01229 Eigenvalues --- 0.01727 0.01869 0.01959 0.02094 0.02155 Eigenvalues --- 0.02488 0.02816 0.03551 0.04017 0.04466 Eigenvalues --- 0.04564 0.06200 0.07426 0.07960 0.08564 Eigenvalues --- 0.08607 0.09844 0.10376 0.10570 0.10796 Eigenvalues --- 0.10907 0.10922 0.12973 0.15160 0.16028 Eigenvalues --- 0.17762 0.26047 0.26218 0.26846 0.26892 Eigenvalues --- 0.26955 0.27713 0.27937 0.28035 0.35279 Eigenvalues --- 0.36599 0.38631 0.40804 0.46455 0.52947 Eigenvalues --- 0.60304 0.66258 0.75387 0.767581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 A3 D7 D6 D8 1 0.51636 0.46547 0.41661 0.41487 0.39301 D11 D5 D10 D9 D3 1 -0.05099 -0.05030 -0.05023 -0.04298 -0.02845 RFO step: Lambda0=9.785436168D-08 Lambda=-2.47220469D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07851533 RMS(Int)= 0.04573171 Iteration 2 RMS(Cart)= 0.00202142 RMS(Int)= 0.04106493 Iteration 3 RMS(Cart)= 0.00150620 RMS(Int)= 0.03765624 Iteration 4 RMS(Cart)= 0.00118880 RMS(Int)= 0.03500244 Iteration 5 RMS(Cart)= 0.00097604 RMS(Int)= 0.03284549 Iteration 6 RMS(Cart)= 0.00082458 RMS(Int)= 0.03103761 Iteration 7 RMS(Cart)= 0.00071171 RMS(Int)= 0.02948726 Iteration 8 RMS(Cart)= 0.00062451 RMS(Int)= 0.02813429 Iteration 9 RMS(Cart)= 0.00055517 RMS(Int)= 0.02693725 Iteration 10 RMS(Cart)= 0.00049874 RMS(Int)= 0.02586643 Iteration 11 RMS(Cart)= 0.00045191 RMS(Int)= 0.02489983 Iteration 12 RMS(Cart)= 0.00041244 RMS(Int)= 0.02402072 Iteration 13 RMS(Cart)= 0.00037871 RMS(Int)= 0.02321610 Iteration 14 RMS(Cart)= 0.00034955 RMS(Int)= 0.02247567 Iteration 15 RMS(Cart)= 0.00032412 RMS(Int)= 0.02179104 Iteration 16 RMS(Cart)= 0.00030173 RMS(Int)= 0.02115540 Iteration 17 RMS(Cart)= 0.00028188 RMS(Int)= 0.02056310 Iteration 18 RMS(Cart)= 0.00026416 RMS(Int)= 0.02000940 Iteration 19 RMS(Cart)= 0.00024825 RMS(Int)= 0.01949026 Iteration 20 RMS(Cart)= 0.00023390 RMS(Int)= 0.01900227 Iteration 21 RMS(Cart)= 0.00022088 RMS(Int)= 0.01854245 Iteration 22 RMS(Cart)= 0.00020903 RMS(Int)= 0.01810825 Iteration 23 RMS(Cart)= 0.00019820 RMS(Int)= 0.01769741 Iteration 24 RMS(Cart)= 0.00018826 RMS(Int)= 0.01730797 Iteration 25 RMS(Cart)= 0.00017912 RMS(Int)= 0.01693819 Iteration 26 RMS(Cart)= 0.00017068 RMS(Int)= 0.01658653 Iteration 27 RMS(Cart)= 0.00016288 RMS(Int)= 0.01625161 Iteration 28 RMS(Cart)= 0.00015564 RMS(Int)= 0.01593220 Iteration 29 RMS(Cart)= 0.00014890 RMS(Int)= 0.01562719 Iteration 30 RMS(Cart)= 0.00014263 RMS(Int)= 0.01533558 Iteration 31 RMS(Cart)= 0.00013677 RMS(Int)= 0.01505648 Iteration 32 RMS(Cart)= 0.00013128 RMS(Int)= 0.01478907 Iteration 33 RMS(Cart)= 0.00012614 RMS(Int)= 0.01453259 Iteration 34 RMS(Cart)= 0.00012132 RMS(Int)= 0.01428637 Iteration 35 RMS(Cart)= 0.00011678 RMS(Int)= 0.01404979 Iteration 36 RMS(Cart)= 0.00011251 RMS(Int)= 0.01382228 Iteration 37 RMS(Cart)= 0.00010848 RMS(Int)= 0.01360331 Iteration 38 RMS(Cart)= 0.00010468 RMS(Int)= 0.01339240 Iteration 39 RMS(Cart)= 0.00010108 RMS(Int)= 0.01318910 Iteration 40 RMS(Cart)= 0.00009767 RMS(Int)= 0.01299300 Iteration 41 RMS(Cart)= 0.00009444 RMS(Int)= 0.01280373 Iteration 42 RMS(Cart)= 0.00009138 RMS(Int)= 0.01262091 Iteration 43 RMS(Cart)= 0.00008847 RMS(Int)= 0.01244424 Iteration 44 RMS(Cart)= 0.00008570 RMS(Int)= 0.01227339 Iteration 45 RMS(Cart)= 0.00008307 RMS(Int)= 0.01210808 Iteration 46 RMS(Cart)= 0.00008056 RMS(Int)= 0.01194806 Iteration 47 RMS(Cart)= 0.00007816 RMS(Int)= 0.01179306 Iteration 48 RMS(Cart)= 0.00007588 RMS(Int)= 0.01164285 Iteration 49 RMS(Cart)= 0.00007370 RMS(Int)= 0.01149722 Iteration 50 RMS(Cart)= 0.00007161 RMS(Int)= 0.01135596 Iteration 51 RMS(Cart)= 0.00006962 RMS(Int)= 0.01121887 Iteration 52 RMS(Cart)= 0.00006771 RMS(Int)= 0.01108578 Iteration 53 RMS(Cart)= 0.00006588 RMS(Int)= 0.01095651 Iteration 54 RMS(Cart)= 0.00006412 RMS(Int)= 0.01083090 Iteration 55 RMS(Cart)= 0.00006244 RMS(Int)= 0.01070881 Iteration 56 RMS(Cart)= 0.00006083 RMS(Int)= 0.01059008 Iteration 57 RMS(Cart)= 0.00005927 RMS(Int)= 0.01047459 Iteration 58 RMS(Cart)= 0.00005778 RMS(Int)= 0.01036219 Iteration 59 RMS(Cart)= 0.00005635 RMS(Int)= 0.01025278 Iteration 60 RMS(Cart)= 0.00005497 RMS(Int)= 0.01014624 Iteration 61 RMS(Cart)= 0.00005364 RMS(Int)= 0.01004245 Iteration 62 RMS(Cart)= 0.00005236 RMS(Int)= 0.00994132 Iteration 63 RMS(Cart)= 0.00005113 RMS(Int)= 0.00984273 Iteration 64 RMS(Cart)= 0.00004994 RMS(Int)= 0.00974662 Iteration 65 RMS(Cart)= 0.00004879 RMS(Int)= 0.00965287 Iteration 66 RMS(Cart)= 0.00004768 RMS(Int)= 0.00956141 Iteration 67 RMS(Cart)= 0.00004661 RMS(Int)= 0.00947215 Iteration 68 RMS(Cart)= 0.00004558 RMS(Int)= 0.00938502 Iteration 69 RMS(Cart)= 0.00004458 RMS(Int)= 0.00929995 Iteration 70 RMS(Cart)= 0.00004362 RMS(Int)= 0.00921686 Iteration 71 RMS(Cart)= 0.00004268 RMS(Int)= 0.00913569 Iteration 72 RMS(Cart)= 0.00004178 RMS(Int)= 0.00905637 Iteration 73 RMS(Cart)= 0.00004090 RMS(Int)= 0.00897884 Iteration 74 RMS(Cart)= 0.00004006 RMS(Int)= 0.00890305 Iteration 75 RMS(Cart)= 0.00003924 RMS(Int)= 0.00882892 Iteration 76 RMS(Cart)= 0.00003844 RMS(Int)= 0.00875642 Iteration 77 RMS(Cart)= 0.00003767 RMS(Int)= 0.00868549 Iteration 78 RMS(Cart)= 0.00003692 RMS(Int)= 0.00861608 Iteration 79 RMS(Cart)= 0.00003619 RMS(Int)= 0.00854814 Iteration 80 RMS(Cart)= 0.00003549 RMS(Int)= 0.00848162 Iteration 81 RMS(Cart)= 0.00003480 RMS(Int)= 0.00841648 Iteration 82 RMS(Cart)= 0.00003414 RMS(Int)= 0.00835268 Iteration 83 RMS(Cart)= 0.00003349 RMS(Int)= 0.00829017 Iteration 84 RMS(Cart)= 0.00003286 RMS(Int)= 0.00822892 Iteration 85 RMS(Cart)= 0.00003225 RMS(Int)= 0.00816887 Iteration 86 RMS(Cart)= 0.00003166 RMS(Int)= 0.00811001 Iteration 87 RMS(Cart)= 0.00003108 RMS(Int)= 0.00805228 Iteration 88 RMS(Cart)= 0.00003052 RMS(Int)= 0.00799564 Iteration 89 RMS(Cart)= 0.00002997 RMS(Int)= 0.00794008 Iteration 90 RMS(Cart)= 0.00002944 RMS(Int)= 0.00788553 Iteration 91 RMS(Cart)= 0.00002891 RMS(Int)= 0.00783198 Iteration 92 RMS(Cart)= 0.00002841 RMS(Int)= 0.00777938 Iteration 93 RMS(Cart)= 0.00002791 RMS(Int)= 0.00772768 Iteration 94 RMS(Cart)= 0.00002743 RMS(Int)= 0.00767686 Iteration 95 RMS(Cart)= 0.00002696 RMS(Int)= 0.00762686 Iteration 96 RMS(Cart)= 0.00002649 RMS(Int)= 0.00757764 Iteration 97 RMS(Cart)= 0.00002604 RMS(Int)= 0.00752913 Iteration 98 RMS(Cart)= 0.00002560 RMS(Int)= 0.00748126 Iteration 99 RMS(Cart)= 0.00002516 RMS(Int)= 0.00743393 Iteration100 RMS(Cart)= 0.00002474 RMS(Int)= 0.00738701 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 4.13D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.07203332 RMS(Int)= 0.03774290 Iteration 2 RMS(Cart)= 0.00127543 RMS(Int)= 0.03465257 Iteration 3 RMS(Cart)= 0.00101411 RMS(Int)= 0.03222881 Iteration 4 RMS(Cart)= 0.00083571 RMS(Int)= 0.03025162 Iteration 5 RMS(Cart)= 0.00070745 RMS(Int)= 0.02859105 Iteration 6 RMS(Cart)= 0.00061138 RMS(Int)= 0.02716531 Iteration 7 RMS(Cart)= 0.00053685 RMS(Int)= 0.02592015 Iteration 8 RMS(Cart)= 0.00047746 RMS(Int)= 0.02481793 Iteration 9 RMS(Cart)= 0.00042905 RMS(Int)= 0.02383153 Iteration 10 RMS(Cart)= 0.00038885 RMS(Int)= 0.02294082 Iteration 11 RMS(Cart)= 0.00035495 RMS(Int)= 0.02213048 Iteration 12 RMS(Cart)= 0.00032598 RMS(Int)= 0.02138855 Iteration 13 RMS(Cart)= 0.00030094 RMS(Int)= 0.02070555 Iteration 14 RMS(Cart)= 0.00027913 RMS(Int)= 0.02007369 Iteration 15 RMS(Cart)= 0.00025986 RMS(Int)= 0.01948692 Iteration 16 RMS(Cart)= 0.00024281 RMS(Int)= 0.01893995 Iteration 17 RMS(Cart)= 0.00022757 RMS(Int)= 0.01842844 Iteration 18 RMS(Cart)= 0.00021390 RMS(Int)= 0.01794870 Iteration 19 RMS(Cart)= 0.00020156 RMS(Int)= 0.01749755 Iteration 20 RMS(Cart)= 0.00019038 RMS(Int)= 0.01707230 Iteration 21 RMS(Cart)= 0.00018019 RMS(Int)= 0.01667057 Iteration 22 RMS(Cart)= 0.00017088 RMS(Int)= 0.01629032 Iteration 23 RMS(Cart)= 0.00016234 RMS(Int)= 0.01592972 Iteration 24 RMS(Cart)= 0.00015448 RMS(Int)= 0.01558719 Iteration 25 RMS(Cart)= 0.00014723 RMS(Int)= 0.01526131 Iteration 26 RMS(Cart)= 0.00014052 RMS(Int)= 0.01495081 Iteration 27 RMS(Cart)= 0.00013429 RMS(Int)= 0.01465457 Iteration 28 RMS(Cart)= 0.00012850 RMS(Int)= 0.01437157 Iteration 29 RMS(Cart)= 0.00012311 RMS(Int)= 0.01410090 Iteration 30 RMS(Cart)= 0.00011807 RMS(Int)= 0.01384172 Iteration 31 RMS(Cart)= 0.00011335 RMS(Int)= 0.01359329 Iteration 32 RMS(Cart)= 0.00010893 RMS(Int)= 0.01335493 Iteration 33 RMS(Cart)= 0.00010478 RMS(Int)= 0.01312600 Iteration 34 RMS(Cart)= 0.00010087 RMS(Int)= 0.01290594 Iteration 35 RMS(Cart)= 0.00009720 RMS(Int)= 0.01269423 Iteration 36 RMS(Cart)= 0.00009373 RMS(Int)= 0.01249038 Iteration 37 RMS(Cart)= 0.00009045 RMS(Int)= 0.01229395 Iteration 38 RMS(Cart)= 0.00008736 RMS(Int)= 0.01210453 Iteration 39 RMS(Cart)= 0.00008442 RMS(Int)= 0.01192174 Iteration 40 RMS(Cart)= 0.00008164 RMS(Int)= 0.01174524 Iteration 41 RMS(Cart)= 0.00007900 RMS(Int)= 0.01157470 Iteration 42 RMS(Cart)= 0.00007650 RMS(Int)= 0.01140980 Iteration 43 RMS(Cart)= 0.00007411 RMS(Int)= 0.01125029 Iteration 44 RMS(Cart)= 0.00007184 RMS(Int)= 0.01109588 Iteration 45 RMS(Cart)= 0.00006968 RMS(Int)= 0.01094634 Iteration 46 RMS(Cart)= 0.00006762 RMS(Int)= 0.01080144 Iteration 47 RMS(Cart)= 0.00006565 RMS(Int)= 0.01066096 Iteration 48 RMS(Cart)= 0.00006377 RMS(Int)= 0.01052470 Iteration 49 RMS(Cart)= 0.00006197 RMS(Int)= 0.01039248 Iteration 50 RMS(Cart)= 0.00006025 RMS(Int)= 0.01026411 Iteration 51 RMS(Cart)= 0.00005860 RMS(Int)= 0.01013943 Iteration 52 RMS(Cart)= 0.00005703 RMS(Int)= 0.01001828 Iteration 53 RMS(Cart)= 0.00005551 RMS(Int)= 0.00990052 Iteration 54 RMS(Cart)= 0.00005406 RMS(Int)= 0.00978600 Iteration 55 RMS(Cart)= 0.00005267 RMS(Int)= 0.00967459 Iteration 56 RMS(Cart)= 0.00005133 RMS(Int)= 0.00956618 Iteration 57 RMS(Cart)= 0.00005004 RMS(Int)= 0.00946063 Iteration 58 RMS(Cart)= 0.00004881 RMS(Int)= 0.00935784 Iteration 59 RMS(Cart)= 0.00004762 RMS(Int)= 0.00925770 Iteration 60 RMS(Cart)= 0.00004647 RMS(Int)= 0.00916011 Iteration 61 RMS(Cart)= 0.00004537 RMS(Int)= 0.00906498 Iteration 62 RMS(Cart)= 0.00004430 RMS(Int)= 0.00897222 Iteration 63 RMS(Cart)= 0.00004327 RMS(Int)= 0.00888173 Iteration 64 RMS(Cart)= 0.00004228 RMS(Int)= 0.00879345 Iteration 65 RMS(Cart)= 0.00004133 RMS(Int)= 0.00870728 Iteration 66 RMS(Cart)= 0.00004040 RMS(Int)= 0.00862316 Iteration 67 RMS(Cart)= 0.00003951 RMS(Int)= 0.00854101 Iteration 68 RMS(Cart)= 0.00003865 RMS(Int)= 0.00846077 Iteration 69 RMS(Cart)= 0.00003782 RMS(Int)= 0.00838237 Iteration 70 RMS(Cart)= 0.00003701 RMS(Int)= 0.00830575 Iteration 71 RMS(Cart)= 0.00003623 RMS(Int)= 0.00823086 Iteration 72 RMS(Cart)= 0.00003548 RMS(Int)= 0.00815763 Iteration 73 RMS(Cart)= 0.00003474 RMS(Int)= 0.00808601 Iteration 74 RMS(Cart)= 0.00003404 RMS(Int)= 0.00801594 Iteration 75 RMS(Cart)= 0.00003335 RMS(Int)= 0.00794739 Iteration 76 RMS(Cart)= 0.00003268 RMS(Int)= 0.00788030 Iteration 77 RMS(Cart)= 0.00003204 RMS(Int)= 0.00781463 Iteration 78 RMS(Cart)= 0.00003141 RMS(Int)= 0.00775033 Iteration 79 RMS(Cart)= 0.00003080 RMS(Int)= 0.00768737 Iteration 80 RMS(Cart)= 0.00003021 RMS(Int)= 0.00762569 Iteration 81 RMS(Cart)= 0.00002964 RMS(Int)= 0.00756526 Iteration 82 RMS(Cart)= 0.00002908 RMS(Int)= 0.00750605 Iteration 83 RMS(Cart)= 0.00002854 RMS(Int)= 0.00744801 Iteration 84 RMS(Cart)= 0.00002801 RMS(Int)= 0.00739112 Iteration 85 RMS(Cart)= 0.00002750 RMS(Int)= 0.00733534 Iteration 86 RMS(Cart)= 0.00002700 RMS(Int)= 0.00728064 Iteration 87 RMS(Cart)= 0.00002652 RMS(Int)= 0.00722698 Iteration 88 RMS(Cart)= 0.00002605 RMS(Int)= 0.00717433 Iteration 89 RMS(Cart)= 0.00002559 RMS(Int)= 0.00712268 Iteration 90 RMS(Cart)= 0.00002514 RMS(Int)= 0.00707198 Iteration 91 RMS(Cart)= 0.00002470 RMS(Int)= 0.00702221 Iteration 92 RMS(Cart)= 0.00002428 RMS(Int)= 0.00697334 Iteration 93 RMS(Cart)= 0.00002387 RMS(Int)= 0.00692534 Iteration 94 RMS(Cart)= 0.00002346 RMS(Int)= 0.00687820 Iteration 95 RMS(Cart)= 0.00002307 RMS(Int)= 0.00683188 Iteration 96 RMS(Cart)= 0.00002268 RMS(Int)= 0.00678636 Iteration 97 RMS(Cart)= 0.00002231 RMS(Int)= 0.00674161 Iteration 98 RMS(Cart)= 0.00002194 RMS(Int)= 0.00669761 Iteration 99 RMS(Cart)= 0.00002159 RMS(Int)= 0.00665433 Iteration100 RMS(Cart)= 0.00002124 RMS(Int)= 0.00661175 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 3.74D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.06551194 RMS(Int)= 0.02985052 Iteration 2 RMS(Cart)= 0.00069772 RMS(Int)= 0.02800316 Iteration 3 RMS(Cart)= 0.00059113 RMS(Int)= 0.02645109 Iteration 4 RMS(Cart)= 0.00051102 RMS(Int)= 0.02511845 Iteration 5 RMS(Cart)= 0.00044877 RMS(Int)= 0.02395479 Iteration 6 RMS(Cart)= 0.00039905 RMS(Int)= 0.02292500 Iteration 7 RMS(Cart)= 0.00035851 RMS(Int)= 0.02200371 Iteration 8 RMS(Cart)= 0.00032483 RMS(Int)= 0.02117206 Iteration 9 RMS(Cart)= 0.00029643 RMS(Int)= 0.02041568 Iteration 10 RMS(Cart)= 0.00027215 RMS(Int)= 0.01972334 Iteration 11 RMS(Cart)= 0.00025118 RMS(Int)= 0.01908615 Iteration 12 RMS(Cart)= 0.00023284 RMS(Int)= 0.01849701 Iteration 13 RMS(Cart)= 0.00021675 RMS(Int)= 0.01794990 Iteration 14 RMS(Cart)= 0.00020248 RMS(Int)= 0.01743995 Iteration 15 RMS(Cart)= 0.00018975 RMS(Int)= 0.01696310 Iteration 16 RMS(Cart)= 0.00017832 RMS(Int)= 0.01651589 Iteration 17 RMS(Cart)= 0.00016800 RMS(Int)= 0.01609535 Iteration 18 RMS(Cart)= 0.00015865 RMS(Int)= 0.01569896 Iteration 19 RMS(Cart)= 0.00015014 RMS(Int)= 0.01532450 Iteration 20 RMS(Cart)= 0.00014236 RMS(Int)= 0.01497005 Iteration 21 RMS(Cart)= 0.00013523 RMS(Int)= 0.01463392 Iteration 22 RMS(Cart)= 0.00012867 RMS(Int)= 0.01431461 Iteration 23 RMS(Cart)= 0.00012261 RMS(Int)= 0.01401081 Iteration 24 RMS(Cart)= 0.00011701 RMS(Int)= 0.01372134 Iteration 25 RMS(Cart)= 0.00011181 RMS(Int)= 0.01344513 Iteration 26 RMS(Cart)= 0.00010698 RMS(Int)= 0.01318125 Iteration 27 RMS(Cart)= 0.00010248 RMS(Int)= 0.01292884 Iteration 28 RMS(Cart)= 0.00009827 RMS(Int)= 0.01268713 Iteration 29 RMS(Cart)= 0.00009434 RMS(Int)= 0.01245542 Iteration 30 RMS(Cart)= 0.00009065 RMS(Int)= 0.01223306 Iteration 31 RMS(Cart)= 0.00008719 RMS(Int)= 0.01201949 Iteration 32 RMS(Cart)= 0.00008393 RMS(Int)= 0.01181416 Iteration 33 RMS(Cart)= 0.00008087 RMS(Int)= 0.01161659 Iteration 34 RMS(Cart)= 0.00007798 RMS(Int)= 0.01142633 Iteration 35 RMS(Cart)= 0.00007524 RMS(Int)= 0.01124297 Iteration 36 RMS(Cart)= 0.00007266 RMS(Int)= 0.01106612 Iteration 37 RMS(Cart)= 0.00007022 RMS(Int)= 0.01089544 Iteration 38 RMS(Cart)= 0.00006790 RMS(Int)= 0.01073060 Iteration 39 RMS(Cart)= 0.00006570 RMS(Int)= 0.01057129 Iteration 40 RMS(Cart)= 0.00006361 RMS(Int)= 0.01041724 Iteration 41 RMS(Cart)= 0.00006162 RMS(Int)= 0.01026819 Iteration 42 RMS(Cart)= 0.00005973 RMS(Int)= 0.01012388 Iteration 43 RMS(Cart)= 0.00005793 RMS(Int)= 0.00998409 Iteration 44 RMS(Cart)= 0.00005621 RMS(Int)= 0.00984862 Iteration 45 RMS(Cart)= 0.00005457 RMS(Int)= 0.00971725 Iteration 46 RMS(Cart)= 0.00005301 RMS(Int)= 0.00958980 Iteration 47 RMS(Cart)= 0.00005151 RMS(Int)= 0.00946610 Iteration 48 RMS(Cart)= 0.00005008 RMS(Int)= 0.00934598 Iteration 49 RMS(Cart)= 0.00004871 RMS(Int)= 0.00922929 Iteration 50 RMS(Cart)= 0.00004739 RMS(Int)= 0.00911588 Iteration 51 RMS(Cart)= 0.00004613 RMS(Int)= 0.00900561 Iteration 52 RMS(Cart)= 0.00004493 RMS(Int)= 0.00889835 Iteration 53 RMS(Cart)= 0.00004377 RMS(Int)= 0.00879399 Iteration 54 RMS(Cart)= 0.00004265 RMS(Int)= 0.00869240 Iteration 55 RMS(Cart)= 0.00004158 RMS(Int)= 0.00859348 Iteration 56 RMS(Cart)= 0.00004055 RMS(Int)= 0.00849712 Iteration 57 RMS(Cart)= 0.00003956 RMS(Int)= 0.00840322 Iteration 58 RMS(Cart)= 0.00003860 RMS(Int)= 0.00831169 Iteration 59 RMS(Cart)= 0.00003769 RMS(Int)= 0.00822245 Iteration 60 RMS(Cart)= 0.00003680 RMS(Int)= 0.00813540 Iteration 61 RMS(Cart)= 0.00003595 RMS(Int)= 0.00805047 Iteration 62 RMS(Cart)= 0.00003512 RMS(Int)= 0.00796758 Iteration 63 RMS(Cart)= 0.00003433 RMS(Int)= 0.00788666 Iteration 64 RMS(Cart)= 0.00003356 RMS(Int)= 0.00780764 Iteration 65 RMS(Cart)= 0.00003282 RMS(Int)= 0.00773046 Iteration 66 RMS(Cart)= 0.00003210 RMS(Int)= 0.00765504 Iteration 67 RMS(Cart)= 0.00003141 RMS(Int)= 0.00758134 Iteration 68 RMS(Cart)= 0.00003074 RMS(Int)= 0.00750929 Iteration 69 RMS(Cart)= 0.00003009 RMS(Int)= 0.00743884 Iteration 70 RMS(Cart)= 0.00002946 RMS(Int)= 0.00736994 Iteration 71 RMS(Cart)= 0.00002885 RMS(Int)= 0.00730254 Iteration 72 RMS(Cart)= 0.00002826 RMS(Int)= 0.00723658 Iteration 73 RMS(Cart)= 0.00002769 RMS(Int)= 0.00717203 Iteration 74 RMS(Cart)= 0.00002714 RMS(Int)= 0.00710884 Iteration 75 RMS(Cart)= 0.00002660 RMS(Int)= 0.00704696 Iteration 76 RMS(Cart)= 0.00002608 RMS(Int)= 0.00698636 Iteration 77 RMS(Cart)= 0.00002557 RMS(Int)= 0.00692700 Iteration 78 RMS(Cart)= 0.00002508 RMS(Int)= 0.00686884 Iteration 79 RMS(Cart)= 0.00002460 RMS(Int)= 0.00681184 Iteration 80 RMS(Cart)= 0.00002414 RMS(Int)= 0.00675597 Iteration 81 RMS(Cart)= 0.00002369 RMS(Int)= 0.00670120 Iteration 82 RMS(Cart)= 0.00002325 RMS(Int)= 0.00664749 Iteration 83 RMS(Cart)= 0.00002283 RMS(Int)= 0.00659481 Iteration 84 RMS(Cart)= 0.00002241 RMS(Int)= 0.00654314 Iteration 85 RMS(Cart)= 0.00002201 RMS(Int)= 0.00649244 Iteration 86 RMS(Cart)= 0.00002162 RMS(Int)= 0.00644268 Iteration 87 RMS(Cart)= 0.00002124 RMS(Int)= 0.00639385 Iteration 88 RMS(Cart)= 0.00002087 RMS(Int)= 0.00634591 Iteration 89 RMS(Cart)= 0.00002051 RMS(Int)= 0.00629883 Iteration 90 RMS(Cart)= 0.00002015 RMS(Int)= 0.00625260 Iteration 91 RMS(Cart)= 0.00001981 RMS(Int)= 0.00620718 Iteration 92 RMS(Cart)= 0.00001947 RMS(Int)= 0.00616256 Iteration 93 RMS(Cart)= 0.00001915 RMS(Int)= 0.00611871 Iteration 94 RMS(Cart)= 0.00001883 RMS(Int)= 0.00607561 Iteration 95 RMS(Cart)= 0.00001852 RMS(Int)= 0.00603324 Iteration 96 RMS(Cart)= 0.00001822 RMS(Int)= 0.00599157 Iteration 97 RMS(Cart)= 0.00001792 RMS(Int)= 0.00595059 Iteration 98 RMS(Cart)= 0.00001763 RMS(Int)= 0.00591026 Iteration 99 RMS(Cart)= 0.00001735 RMS(Int)= 0.00587058 Iteration100 RMS(Cart)= 0.00001707 RMS(Int)= 0.00583151 New curvilinear step not converged. ITry= 3 IFail=1 DXMaxC= 3.35D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.05910078 RMS(Int)= 0.02070023 Iteration 2 RMS(Cart)= 0.00027048 RMS(Int)= 0.01990665 Iteration 3 RMS(Cart)= 0.00024683 RMS(Int)= 0.01918488 Iteration 4 RMS(Cart)= 0.00022639 RMS(Int)= 0.01852486 Iteration 5 RMS(Cart)= 0.00020902 RMS(Int)= 0.01791722 Iteration 6 RMS(Cart)= 0.00019381 RMS(Int)= 0.01735521 Iteration 7 RMS(Cart)= 0.00018041 RMS(Int)= 0.01683329 Iteration 8 RMS(Cart)= 0.00016851 RMS(Int)= 0.01634686 Iteration 9 RMS(Cart)= 0.00015789 RMS(Int)= 0.01589202 Iteration 10 RMS(Cart)= 0.00014835 RMS(Int)= 0.01546548 Iteration 11 RMS(Cart)= 0.00013974 RMS(Int)= 0.01506444 Iteration 12 RMS(Cart)= 0.00013194 RMS(Int)= 0.01468645 Iteration 13 RMS(Cart)= 0.00012483 RMS(Int)= 0.01432941 Iteration 14 RMS(Cart)= 0.00011834 RMS(Int)= 0.01399148 Iteration 15 RMS(Cart)= 0.00011238 RMS(Int)= 0.01367105 Iteration 16 RMS(Cart)= 0.00010690 RMS(Int)= 0.01336669 Iteration 17 RMS(Cart)= 0.00010185 RMS(Int)= 0.01307714 Iteration 18 RMS(Cart)= 0.00009717 RMS(Int)= 0.01280125 Iteration 19 RMS(Cart)= 0.00009283 RMS(Int)= 0.01253804 Iteration 20 RMS(Cart)= 0.00008880 RMS(Int)= 0.01228658 Iteration 21 RMS(Cart)= 0.00008504 RMS(Int)= 0.01204607 Iteration 22 RMS(Cart)= 0.00008153 RMS(Int)= 0.01181577 Iteration 23 RMS(Cart)= 0.00007825 RMS(Int)= 0.01159500 Iteration 24 RMS(Cart)= 0.00007517 RMS(Int)= 0.01138315 Iteration 25 RMS(Cart)= 0.00007229 RMS(Int)= 0.01117968 Iteration 26 RMS(Cart)= 0.00006957 RMS(Int)= 0.01098406 Iteration 27 RMS(Cart)= 0.00006702 RMS(Int)= 0.01079584 Iteration 28 RMS(Cart)= 0.00006461 RMS(Int)= 0.01061458 Iteration 29 RMS(Cart)= 0.00006233 RMS(Int)= 0.01043990 Iteration 30 RMS(Cart)= 0.00006018 RMS(Int)= 0.01027142 Iteration 31 RMS(Cart)= 0.00005814 RMS(Int)= 0.01010881 Iteration 32 RMS(Cart)= 0.00005621 RMS(Int)= 0.00995176 Iteration 33 RMS(Cart)= 0.00005438 RMS(Int)= 0.00979999 Iteration 34 RMS(Cart)= 0.00005264 RMS(Int)= 0.00965321 Iteration 35 RMS(Cart)= 0.00005099 RMS(Int)= 0.00951118 Iteration 36 RMS(Cart)= 0.00004941 RMS(Int)= 0.00937367 Iteration 37 RMS(Cart)= 0.00004791 RMS(Int)= 0.00924046 Iteration 38 RMS(Cart)= 0.00004648 RMS(Int)= 0.00911135 Iteration 39 RMS(Cart)= 0.00004512 RMS(Int)= 0.00898615 Iteration 40 RMS(Cart)= 0.00004382 RMS(Int)= 0.00886467 Iteration 41 RMS(Cart)= 0.00004257 RMS(Int)= 0.00874675 Iteration 42 RMS(Cart)= 0.00004138 RMS(Int)= 0.00863224 Iteration 43 RMS(Cart)= 0.00004024 RMS(Int)= 0.00852098 Iteration 44 RMS(Cart)= 0.00003915 RMS(Int)= 0.00841283 Iteration 45 RMS(Cart)= 0.00003810 RMS(Int)= 0.00830768 Iteration 46 RMS(Cart)= 0.00003710 RMS(Int)= 0.00820538 Iteration 47 RMS(Cart)= 0.00003613 RMS(Int)= 0.00810583 Iteration 48 RMS(Cart)= 0.00003521 RMS(Int)= 0.00800891 Iteration 49 RMS(Cart)= 0.00003432 RMS(Int)= 0.00791452 Iteration 50 RMS(Cart)= 0.00003346 RMS(Int)= 0.00782256 Iteration 51 RMS(Cart)= 0.00003264 RMS(Int)= 0.00773294 Iteration 52 RMS(Cart)= 0.00003185 RMS(Int)= 0.00764557 Iteration 53 RMS(Cart)= 0.00003108 RMS(Int)= 0.00756036 Iteration 54 RMS(Cart)= 0.00003035 RMS(Int)= 0.00747723 Iteration 55 RMS(Cart)= 0.00002964 RMS(Int)= 0.00739611 Iteration 56 RMS(Cart)= 0.00002896 RMS(Int)= 0.00731693 Iteration 57 RMS(Cart)= 0.00002830 RMS(Int)= 0.00723961 Iteration 58 RMS(Cart)= 0.00002766 RMS(Int)= 0.00716408 Iteration 59 RMS(Cart)= 0.00002704 RMS(Int)= 0.00709030 Iteration 60 RMS(Cart)= 0.00002645 RMS(Int)= 0.00701819 Iteration 61 RMS(Cart)= 0.00002587 RMS(Int)= 0.00694770 Iteration 62 RMS(Cart)= 0.00002532 RMS(Int)= 0.00687878 Iteration 63 RMS(Cart)= 0.00002478 RMS(Int)= 0.00681137 Iteration 64 RMS(Cart)= 0.00002426 RMS(Int)= 0.00674542 Iteration 65 RMS(Cart)= 0.00002375 RMS(Int)= 0.00668089 Iteration 66 RMS(Cart)= 0.00002327 RMS(Int)= 0.00661772 Iteration 67 RMS(Cart)= 0.00002279 RMS(Int)= 0.00655589 Iteration 68 RMS(Cart)= 0.00002233 RMS(Int)= 0.00649533 Iteration 69 RMS(Cart)= 0.00002189 RMS(Int)= 0.00643602 Iteration 70 RMS(Cart)= 0.00002146 RMS(Int)= 0.00637791 Iteration 71 RMS(Cart)= 0.00002104 RMS(Int)= 0.00632096 Iteration 72 RMS(Cart)= 0.00002063 RMS(Int)= 0.00626515 Iteration 73 RMS(Cart)= 0.00002024 RMS(Int)= 0.00621043 Iteration 74 RMS(Cart)= 0.00001985 RMS(Int)= 0.00615677 Iteration 75 RMS(Cart)= 0.00001948 RMS(Int)= 0.00610414 Iteration 76 RMS(Cart)= 0.00001912 RMS(Int)= 0.00605250 Iteration 77 RMS(Cart)= 0.00001876 RMS(Int)= 0.00600184 Iteration 78 RMS(Cart)= 0.00001842 RMS(Int)= 0.00595211 Iteration 79 RMS(Cart)= 0.00001809 RMS(Int)= 0.00590329 Iteration 80 RMS(Cart)= 0.00001776 RMS(Int)= 0.00585535 Iteration 81 RMS(Cart)= 0.00001745 RMS(Int)= 0.00580827 Iteration 82 RMS(Cart)= 0.00001714 RMS(Int)= 0.00576201 Iteration 83 RMS(Cart)= 0.00001684 RMS(Int)= 0.00571655 Iteration 84 RMS(Cart)= 0.00001655 RMS(Int)= 0.00567187 Iteration 85 RMS(Cart)= 0.00001626 RMS(Int)= 0.00562794 Iteration 86 RMS(Cart)= 0.00001599 RMS(Int)= 0.00558472 Iteration 87 RMS(Cart)= 0.00001571 RMS(Int)= 0.00554221 Iteration 88 RMS(Cart)= 0.00001545 RMS(Int)= 0.00550036 Iteration 89 RMS(Cart)= 0.00001519 RMS(Int)= 0.00545915 Iteration 90 RMS(Cart)= 0.00001494 RMS(Int)= 0.00541855 Iteration 91 RMS(Cart)= 0.00001469 RMS(Int)= 0.00537853 Iteration 92 RMS(Cart)= 0.00001445 RMS(Int)= 0.00533906 Iteration 93 RMS(Cart)= 0.00001422 RMS(Int)= 0.00530009 Iteration 94 RMS(Cart)= 0.00001399 RMS(Int)= 0.00526159 Iteration 95 RMS(Cart)= 0.00001376 RMS(Int)= 0.00522348 Iteration 96 RMS(Cart)= 0.00001354 RMS(Int)= 0.00518571 Iteration 97 RMS(Cart)= 0.00001332 RMS(Int)= 0.00514817 Iteration 98 RMS(Cart)= 0.00001311 RMS(Int)= 0.00511072 Iteration 99 RMS(Cart)= 0.00001290 RMS(Int)= 0.00507315 Iteration100 RMS(Cart)= 0.00001269 RMS(Int)= 0.00503507 New curvilinear step not converged. ITry= 4 IFail=1 DXMaxC= 2.96D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00528402 RMS(Int)= 0.05291439 Iteration 2 RMS(Cart)= 0.00223492 RMS(Int)= 0.05044769 Iteration 3 RMS(Cart)= 0.00203570 RMS(Int)= 0.04819963 Iteration 4 RMS(Cart)= 0.00183284 RMS(Int)= 0.04617855 Iteration 5 RMS(Cart)= 0.00166165 RMS(Int)= 0.04434845 Iteration 6 RMS(Cart)= 0.00151544 RMS(Int)= 0.04268127 Iteration 7 RMS(Cart)= 0.00138907 RMS(Int)= 0.04115457 Iteration 8 RMS(Cart)= 0.00127927 RMS(Int)= 0.03974973 Iteration 9 RMS(Cart)= 0.00118303 RMS(Int)= 0.03845154 Iteration 10 RMS(Cart)= 0.00109809 RMS(Int)= 0.03724735 Iteration 11 RMS(Cart)= 0.00102264 RMS(Int)= 0.03612652 Iteration 12 RMS(Cart)= 0.00095525 RMS(Int)= 0.03508006 Iteration 13 RMS(Cart)= 0.00089477 RMS(Int)= 0.03410024 Iteration 14 RMS(Cart)= 0.00084022 RMS(Int)= 0.03318044 Iteration 15 RMS(Cart)= 0.00079082 RMS(Int)= 0.03231492 Iteration 16 RMS(Cart)= 0.00074584 RMS(Int)= 0.03149871 Iteration 17 RMS(Cart)= 0.00070481 RMS(Int)= 0.03072741 Iteration 18 RMS(Cart)= 0.00066724 RMS(Int)= 0.02999714 Iteration 19 RMS(Cart)= 0.00063270 RMS(Int)= 0.02930446 Iteration 20 RMS(Cart)= 0.00060076 RMS(Int)= 0.02864642 Iteration 21 RMS(Cart)= 0.00057138 RMS(Int)= 0.02802007 Iteration 22 RMS(Cart)= 0.00054425 RMS(Int)= 0.02742282 Iteration 23 RMS(Cart)= 0.00051854 RMS(Int)= 0.02685277 Iteration 24 RMS(Cart)= 0.00049484 RMS(Int)= 0.02630739 Iteration 25 RMS(Cart)= 0.00047254 RMS(Int)= 0.02578449 New curvilinear step failed, DQL= 5.45D+00 SP=-7.80D-02. ITry= 5 IFail=1 DXMaxC= 1.45D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00447351 RMS(Int)= 0.04379949 Iteration 2 RMS(Cart)= 0.00154853 RMS(Int)= 0.04210234 Iteration 3 RMS(Cart)= 0.00141508 RMS(Int)= 0.04055305 Iteration 4 RMS(Cart)= 0.00129912 RMS(Int)= 0.03913200 Iteration 5 RMS(Cart)= 0.00119798 RMS(Int)= 0.03782267 Iteration 6 RMS(Cart)= 0.00110926 RMS(Int)= 0.03661120 Iteration 7 RMS(Cart)= 0.00103085 RMS(Int)= 0.03548610 Iteration 8 RMS(Cart)= 0.00096090 RMS(Int)= 0.03443805 Iteration 9 RMS(Cart)= 0.00089848 RMS(Int)= 0.03345865 Iteration 10 RMS(Cart)= 0.00084242 RMS(Int)= 0.03254085 Iteration 11 RMS(Cart)= 0.00079185 RMS(Int)= 0.03167859 Iteration 12 RMS(Cart)= 0.00074604 RMS(Int)= 0.03086659 Iteration 13 RMS(Cart)= 0.00070438 RMS(Int)= 0.03010028 Iteration 14 RMS(Cart)= 0.00066637 RMS(Int)= 0.02937561 Iteration 15 RMS(Cart)= 0.00063158 RMS(Int)= 0.02868905 Iteration 16 RMS(Cart)= 0.00059963 RMS(Int)= 0.02803746 Iteration 17 RMS(Cart)= 0.00057021 RMS(Int)= 0.02741806 Iteration 18 RMS(Cart)= 0.00054304 RMS(Int)= 0.02682836 Iteration 19 RMS(Cart)= 0.00051790 RMS(Int)= 0.02626613 Iteration 20 RMS(Cart)= 0.00049457 RMS(Int)= 0.02572939 Iteration 21 RMS(Cart)= 0.00047288 RMS(Int)= 0.02521632 Iteration 22 RMS(Cart)= 0.00045268 RMS(Int)= 0.02472531 Iteration 23 RMS(Cart)= 0.00043381 RMS(Int)= 0.02425487 Iteration 24 RMS(Cart)= 0.00041617 RMS(Int)= 0.02380366 Iteration 25 RMS(Cart)= 0.00039964 RMS(Int)= 0.02337047 Iteration 26 RMS(Cart)= 0.00038413 RMS(Int)= 0.02295418 Iteration 27 RMS(Cart)= 0.00036956 RMS(Int)= 0.02255376 Iteration 28 RMS(Cart)= 0.00035584 RMS(Int)= 0.02216828 Iteration 29 RMS(Cart)= 0.00034290 RMS(Int)= 0.02179687 Iteration 30 RMS(Cart)= 0.00033070 RMS(Int)= 0.02143874 Iteration 31 RMS(Cart)= 0.00031916 RMS(Int)= 0.02109315 Iteration 32 RMS(Cart)= 0.00030824 RMS(Int)= 0.02075942 Iteration 33 RMS(Cart)= 0.00029790 RMS(Int)= 0.02043692 Iteration 34 RMS(Cart)= 0.00028809 RMS(Int)= 0.02012508 Iteration 35 RMS(Cart)= 0.00027878 RMS(Int)= 0.01982334 Iteration 36 RMS(Cart)= 0.00026993 RMS(Int)= 0.01953120 Iteration 37 RMS(Cart)= 0.00026150 RMS(Int)= 0.01924819 Iteration 38 RMS(Cart)= 0.00025348 RMS(Int)= 0.01897387 Iteration 39 RMS(Cart)= 0.00024584 RMS(Int)= 0.01870782 Iteration 40 RMS(Cart)= 0.00023854 RMS(Int)= 0.01844966 Iteration 41 RMS(Cart)= 0.00023158 RMS(Int)= 0.01819903 Iteration 42 RMS(Cart)= 0.00022492 RMS(Int)= 0.01795558 Iteration 43 RMS(Cart)= 0.00021855 RMS(Int)= 0.01771901 Iteration 44 RMS(Cart)= 0.00021245 RMS(Int)= 0.01748900 Iteration 45 RMS(Cart)= 0.00020661 RMS(Int)= 0.01726527 Iteration 46 RMS(Cart)= 0.00020101 RMS(Int)= 0.01704755 Iteration 47 RMS(Cart)= 0.00019563 RMS(Int)= 0.01683558 Iteration 48 RMS(Cart)= 0.00019047 RMS(Int)= 0.01662913 Iteration 49 RMS(Cart)= 0.00018550 RMS(Int)= 0.01642796 Iteration 50 RMS(Cart)= 0.00018072 RMS(Int)= 0.01623184 Iteration 51 RMS(Cart)= 0.00017612 RMS(Int)= 0.01604056 Iteration 52 RMS(Cart)= 0.00017168 RMS(Int)= 0.01585390 Iteration 53 RMS(Cart)= 0.00006163 RMS(Int)= 0.01578752 Iteration 54 RMS(Cart)= 0.00006107 RMS(Int)= 0.01572174 New curvilinear step failed, DQL= 5.44D+00 SP=-9.76D-02. ITry= 6 IFail=1 DXMaxC= 1.47D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00357881 RMS(Int)= 0.03506073 Iteration 2 RMS(Cart)= 0.00103102 RMS(Int)= 0.03393320 Iteration 3 RMS(Cart)= 0.00095942 RMS(Int)= 0.03288460 Iteration 4 RMS(Cart)= 0.00089376 RMS(Int)= 0.03190831 Iteration 5 RMS(Cart)= 0.00083482 RMS(Int)= 0.03099688 Iteration 6 RMS(Cart)= 0.00078172 RMS(Int)= 0.03014383 Iteration 7 RMS(Cart)= 0.00073374 RMS(Int)= 0.02934351 Iteration 8 RMS(Cart)= 0.00069022 RMS(Int)= 0.02859097 Iteration 9 RMS(Cart)= 0.00065065 RMS(Int)= 0.02788185 Iteration 10 RMS(Cart)= 0.00061457 RMS(Int)= 0.02721230 Iteration 11 RMS(Cart)= 0.00058157 RMS(Int)= 0.02657892 Iteration 12 RMS(Cart)= 0.00055132 RMS(Int)= 0.02597868 Iteration 13 RMS(Cart)= 0.00052352 RMS(Int)= 0.02540888 Iteration 14 RMS(Cart)= 0.00049791 RMS(Int)= 0.02486712 Iteration 15 RMS(Cart)= 0.00047426 RMS(Int)= 0.02435124 Iteration 16 RMS(Cart)= 0.00045237 RMS(Int)= 0.02385930 Iteration 17 RMS(Cart)= 0.00043207 RMS(Int)= 0.02338955 Iteration 18 RMS(Cart)= 0.00041321 RMS(Int)= 0.02294042 Iteration 19 RMS(Cart)= 0.00039564 RMS(Int)= 0.02251049 Iteration 20 RMS(Cart)= 0.00037926 RMS(Int)= 0.02209845 Iteration 21 RMS(Cart)= 0.00036395 RMS(Int)= 0.02170313 Iteration 22 RMS(Cart)= 0.00034961 RMS(Int)= 0.02132346 Iteration 23 RMS(Cart)= 0.00033617 RMS(Int)= 0.02095846 Iteration 24 RMS(Cart)= 0.00032355 RMS(Int)= 0.02060723 Iteration 25 RMS(Cart)= 0.00031168 RMS(Int)= 0.02026894 Iteration 26 RMS(Cart)= 0.00030050 RMS(Int)= 0.01994286 Iteration 27 RMS(Cart)= 0.00028995 RMS(Int)= 0.01962827 Iteration 28 RMS(Cart)= 0.00027999 RMS(Int)= 0.01932454 Iteration 29 RMS(Cart)= 0.00027057 RMS(Int)= 0.01903107 Iteration 30 RMS(Cart)= 0.00026165 RMS(Int)= 0.01874732 Iteration 31 RMS(Cart)= 0.00025320 RMS(Int)= 0.01847278 Iteration 32 RMS(Cart)= 0.00024518 RMS(Int)= 0.01820697 Iteration 33 RMS(Cart)= 0.00023756 RMS(Int)= 0.01794946 Iteration 34 RMS(Cart)= 0.00023032 RMS(Int)= 0.01769984 Iteration 35 RMS(Cart)= 0.00022342 RMS(Int)= 0.01745772 Iteration 36 RMS(Cart)= 0.00021685 RMS(Int)= 0.01722276 Iteration 37 RMS(Cart)= 0.00021058 RMS(Int)= 0.01699462 Iteration 38 RMS(Cart)= 0.00020460 RMS(Int)= 0.01677298 Iteration 39 RMS(Cart)= 0.00019889 RMS(Int)= 0.01655757 Iteration 40 RMS(Cart)= 0.00019342 RMS(Int)= 0.01634809 Iteration 41 RMS(Cart)= 0.00018820 RMS(Int)= 0.01614429 Iteration 42 RMS(Cart)= 0.00018319 RMS(Int)= 0.01594594 Iteration 43 RMS(Cart)= 0.00017840 RMS(Int)= 0.01575281 Iteration 44 RMS(Cart)= 0.00017380 RMS(Int)= 0.01556467 Iteration 45 RMS(Cart)= 0.00016938 RMS(Int)= 0.01538133 Iteration 46 RMS(Cart)= 0.00016515 RMS(Int)= 0.01520260 Iteration 47 RMS(Cart)= 0.00016107 RMS(Int)= 0.01502829 Iteration 48 RMS(Cart)= 0.00015716 RMS(Int)= 0.01485823 Iteration 49 RMS(Cart)= 0.00015339 RMS(Int)= 0.01469227 Iteration 50 RMS(Cart)= 0.00014977 RMS(Int)= 0.01453024 Iteration 51 RMS(Cart)= 0.00014628 RMS(Int)= 0.01437200 Iteration 52 RMS(Cart)= 0.00014291 RMS(Int)= 0.01421742 Iteration 53 RMS(Cart)= 0.00013967 RMS(Int)= 0.01406636 Iteration 54 RMS(Cart)= 0.00013654 RMS(Int)= 0.01391870 Iteration 55 RMS(Cart)= 0.00013352 RMS(Int)= 0.01377432 Iteration 56 RMS(Cart)= 0.00013061 RMS(Int)= 0.01363310 Iteration 57 RMS(Cart)= 0.00012779 RMS(Int)= 0.01349494 Iteration 58 RMS(Cart)= 0.00012507 RMS(Int)= 0.01335973 Iteration 59 RMS(Cart)= 0.00012244 RMS(Int)= 0.01322738 Iteration 60 RMS(Cart)= 0.00011989 RMS(Int)= 0.01309779 Iteration 61 RMS(Cart)= 0.00011743 RMS(Int)= 0.01297088 Iteration 62 RMS(Cart)= 0.00011504 RMS(Int)= 0.01284655 Iteration 63 RMS(Cart)= 0.00011273 RMS(Int)= 0.01272473 Iteration 64 RMS(Cart)= 0.00011049 RMS(Int)= 0.01260534 Iteration 65 RMS(Cart)= 0.00010832 RMS(Int)= 0.01248830 Iteration 66 RMS(Cart)= 0.00010622 RMS(Int)= 0.01237355 Iteration 67 RMS(Cart)= 0.00010418 RMS(Int)= 0.01226100 Iteration 68 RMS(Cart)= 0.00010220 RMS(Int)= 0.01215060 Iteration 69 RMS(Cart)= 0.00010028 RMS(Int)= 0.01204229 Iteration 70 RMS(Cart)= 0.00009821 RMS(Int)= 0.01193621 Iteration 71 RMS(Cart)= 0.00009642 RMS(Int)= 0.01183207 Iteration 72 RMS(Cart)= 0.00009468 RMS(Int)= 0.01172982 Iteration 73 RMS(Cart)= 0.00009299 RMS(Int)= 0.01162940 Iteration 74 RMS(Cart)= 0.00009134 RMS(Int)= 0.01153077 Iteration 75 RMS(Cart)= 0.00008974 RMS(Int)= 0.01143388 Iteration 76 RMS(Cart)= 0.00008818 RMS(Int)= 0.01133868 Iteration 77 RMS(Cart)= 0.00008666 RMS(Int)= 0.01124512 Iteration 78 RMS(Cart)= 0.00008518 RMS(Int)= 0.01115318 Iteration 79 RMS(Cart)= 0.00008374 RMS(Int)= 0.01106279 Iteration 80 RMS(Cart)= 0.00008233 RMS(Int)= 0.01097392 Iteration 81 RMS(Cart)= 0.00008096 RMS(Int)= 0.01088654 Iteration 82 RMS(Cart)= 0.00007963 RMS(Int)= 0.01080061 Iteration 83 RMS(Cart)= 0.00007833 RMS(Int)= 0.01071608 Iteration 84 RMS(Cart)= 0.00007706 RMS(Int)= 0.01063293 Iteration 85 RMS(Cart)= 0.00007582 RMS(Int)= 0.01055112 Iteration 86 RMS(Cart)= 0.00007461 RMS(Int)= 0.01047062 Iteration 87 RMS(Cart)= 0.00007344 RMS(Int)= 0.01039139 Iteration 88 RMS(Cart)= 0.00007229 RMS(Int)= 0.01031341 Iteration 89 RMS(Cart)= 0.00007117 RMS(Int)= 0.01023664 Iteration 90 RMS(Cart)= 0.00007007 RMS(Int)= 0.01016106 Iteration 91 RMS(Cart)= 0.00006900 RMS(Int)= 0.01008664 Iteration 92 RMS(Cart)= 0.00006796 RMS(Int)= 0.01001335 Iteration 93 RMS(Cart)= 0.00006693 RMS(Int)= 0.00994116 Iteration 94 RMS(Cart)= 0.00006594 RMS(Int)= 0.00987005 Iteration 95 RMS(Cart)= 0.00006496 RMS(Int)= 0.00980000 Iteration 96 RMS(Cart)= 0.00006401 RMS(Int)= 0.00973098 Iteration 97 RMS(Cart)= 0.00006308 RMS(Int)= 0.00966297 Iteration 98 RMS(Cart)= 0.00006217 RMS(Int)= 0.00959594 Iteration 99 RMS(Cart)= 0.00006128 RMS(Int)= 0.00952988 Iteration100 RMS(Cart)= 0.00006041 RMS(Int)= 0.00946476 New curvilinear step not converged. ITry= 7 IFail=1 DXMaxC= 1.32D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00443928 RMS(Int)= 0.02432085 Iteration 2 RMS(Cart)= 0.00597485 RMS(Int)= 0.01760657 Iteration 3 RMS(Cart)= 0.00747852 RMS(Int)= 0.00924416 Iteration 4 RMS(Cart)= 0.00770909 RMS(Int)= 0.00201931 Iteration 5 RMS(Cart)= 0.00106225 RMS(Int)= 0.00041512 Iteration 6 RMS(Cart)= 0.00024683 RMS(Int)= 0.00033001 Iteration 7 RMS(Cart)= 0.00000011 RMS(Int)= 0.00033001 Iteration 1 RMS(Cart)= 0.00000611 RMS(Int)= 0.00000246 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000267 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000279 ITry= 8 IFail=0 DXMaxC= 1.31D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75983 0.00066 0.00000 -0.00294 -0.00079 2.75903 R2 2.72555 -0.00015 0.00000 0.00022 0.00007 2.72562 R3 4.53534 0.03275 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01335 0.00000 0.00000 0.00000 4.63088 R5 2.05582 -0.00003 0.00000 0.00032 0.00010 2.05591 R6 2.74570 -0.00007 0.00000 -0.00771 -0.00229 2.74341 R7 2.56422 -0.00029 0.00000 -0.00430 -0.00131 2.56291 R8 2.05341 -0.00003 0.00000 -0.00010 -0.00003 2.05338 R9 2.55380 -0.00011 0.00000 -0.00546 -0.00160 2.55220 R10 2.53700 0.00009 0.00000 0.00052 0.00015 2.53715 R11 2.80959 0.00041 0.00000 0.01289 0.00376 2.81335 R12 2.78809 0.00021 0.00000 0.00467 0.00138 2.78948 R13 2.04041 0.00000 0.00000 -0.00003 -0.00001 2.04040 R14 2.04070 0.00000 0.00000 0.00058 0.00017 2.04087 R15 2.53647 0.00012 0.00000 -0.00022 -0.00007 2.53640 R16 2.79638 0.00011 0.00000 0.00275 0.00075 2.79712 R17 2.03651 0.00000 0.00000 0.00035 0.00011 2.03661 R18 2.04082 0.00000 0.00000 -0.00020 -0.00006 2.04076 R19 2.07027 0.00000 0.00000 -0.00028 -0.00009 2.07018 R20 2.06332 0.00002 0.00000 0.00125 0.00038 2.06370 A1 1.88816 0.00344 0.00000 -0.02208 -0.00549 1.88267 A2 1.25342 -0.00344 0.00000 0.02214 0.00550 1.25892 A3 3.14075 -0.00021 0.00000 0.00255 0.00072 3.14147 A4 2.48821 0.00207 0.00000 0.00884 0.00036 2.48857 A5 2.05908 -0.00001 0.00000 -0.00262 -0.00073 2.05835 A6 2.13427 0.00014 0.00000 -0.00383 -0.00106 2.13320 A7 2.08558 -0.00014 0.00000 0.00605 0.00166 2.08724 A8 2.06104 0.00002 0.00000 0.00030 0.00010 2.06114 A9 2.08566 0.00018 0.00000 0.00117 0.00029 2.08595 A10 2.13247 -0.00016 0.00000 -0.00050 -0.00012 2.13235 A11 2.14876 0.00007 0.00000 -0.00274 -0.00080 2.14796 A12 2.10557 0.00001 0.00000 0.00161 0.00050 2.10607 A13 2.02886 -0.00008 0.00000 0.00114 0.00030 2.02916 A14 2.15895 0.00000 0.00000 0.00078 0.00024 2.15919 A15 2.15244 0.00000 0.00000 -0.00089 -0.00027 2.15217 A16 1.97175 0.00000 0.00000 0.00009 0.00003 1.97178 A17 2.15481 0.00014 0.00000 0.00208 0.00072 2.15554 A18 2.02294 -0.00020 0.00000 -0.00925 -0.00296 2.01998 A19 2.10522 0.00006 0.00000 0.00708 0.00222 2.10744 A20 2.16285 0.00000 0.00000 -0.00114 -0.00034 2.16251 A21 2.15315 0.00000 0.00000 0.00062 0.00019 2.15334 A22 1.96708 0.00000 0.00000 0.00044 0.00013 1.96721 A23 1.75220 -0.00084 0.00000 0.07697 0.02275 1.77495 A24 1.65873 -0.00104 0.00000 -0.07758 -0.02353 1.63520 A25 1.56802 0.00122 0.00000 -0.00872 -0.00209 1.56593 A26 2.13150 0.00038 0.00000 0.00043 0.00031 2.13182 A27 2.09626 -0.00007 0.00000 -0.00960 -0.00292 2.09334 A28 2.01237 -0.00009 0.00000 0.01097 0.00319 2.01556 A29 1.43783 0.00135 0.00000 -0.01464 -0.00471 1.43312 A30 1.30130 0.00144 0.00000 0.00835 0.00230 1.30361 A31 2.04822 -0.00224 0.00000 0.00492 0.00192 2.05015 A32 2.14959 -0.00004 0.00000 0.00228 0.00068 2.15027 A33 2.11046 0.00001 0.00000 -0.00685 -0.00203 2.10843 A34 2.02181 -0.00001 0.00000 0.00484 0.00143 2.02324 D1 2.98448 0.00003 0.00000 0.35929 0.10782 3.09229 D2 -0.15624 0.00025 0.00000 0.35660 0.10706 -0.04917 D3 1.13205 -0.00028 0.00000 -0.20045 -0.06029 1.07176 D4 -1.03183 -0.00020 0.00000 -0.19682 -0.05896 -1.09079 D5 -3.04577 -0.00018 0.00000 -0.20399 -0.06123 -3.10699 D6 -0.42423 -0.00008 0.00000 -0.21796 -0.06551 -0.48975 D7 -2.58812 0.00001 0.00000 -0.21434 -0.06418 -2.65230 D8 1.68113 0.00002 0.00000 -0.22151 -0.06645 1.61468 D9 -0.86974 0.00069 0.00000 -0.37500 -0.11257 -0.98232 D10 1.35648 -0.00051 0.00000 -0.36905 -0.11057 1.24590 D11 -2.98095 0.00033 0.00000 -0.36031 -0.10809 -3.08905 D12 -0.05204 0.00085 0.00000 0.04570 0.01373 -0.03830 D13 -3.09963 0.00040 0.00000 0.03436 0.01054 -3.08908 D14 2.99275 0.00087 0.00000 0.04096 0.01211 3.00486 D15 -0.05484 0.00042 0.00000 0.02962 0.00892 -0.04592 D16 1.57504 0.00125 0.00000 0.02493 0.00786 1.58290 D17 -2.91491 -0.00047 0.00000 -0.01730 -0.00533 -2.92024 D18 -0.09902 0.00033 0.00000 -0.00876 -0.00263 -0.10165 D19 -1.46541 0.00124 0.00000 0.02978 0.00952 -1.45589 D20 0.32782 -0.00049 0.00000 -0.01245 -0.00366 0.32416 D21 -3.13947 0.00031 0.00000 -0.00391 -0.00096 -3.14043 D22 0.94299 0.00257 0.00000 0.00917 0.00219 0.94518 D23 -0.20723 -0.00033 0.00000 0.01090 0.00322 -0.20402 D24 2.99209 0.00075 0.00000 0.00500 0.00130 2.99338 D25 -2.10060 0.00208 0.00000 -0.00270 -0.00115 -2.10175 D26 3.03236 -0.00081 0.00000 -0.00097 -0.00012 3.03223 D27 -0.05151 0.00026 0.00000 -0.00687 -0.00204 -0.05355 D28 -0.00421 0.00018 0.00000 0.00513 0.00144 -0.00276 D29 3.12728 0.00018 0.00000 0.00285 0.00076 3.12804 D30 3.13900 -0.00018 0.00000 0.00328 0.00108 3.14008 D31 -0.01270 -0.00018 0.00000 0.00099 0.00039 -0.01231 D32 0.09327 -0.00073 0.00000 0.07788 0.02335 0.11662 D33 -3.07038 -0.00083 0.00000 0.07354 0.02221 -3.04817 D34 -3.04988 -0.00038 0.00000 0.07966 0.02370 -3.02617 D35 0.06966 -0.00048 0.00000 0.07532 0.02256 0.09222 D36 2.11108 -0.00225 0.00000 -0.04948 -0.01440 2.09668 D37 -2.95333 0.00068 0.00000 -0.06320 -0.01908 -2.97242 D38 0.13324 -0.00034 0.00000 -0.05793 -0.01736 0.11588 D39 -1.02901 -0.00259 0.00000 -0.05120 -0.01474 -1.04375 D40 0.18977 0.00034 0.00000 -0.06492 -0.01943 0.17034 D41 -3.00684 -0.00068 0.00000 -0.05965 -0.01770 -3.02454 D42 3.13317 -0.00005 0.00000 -0.00475 -0.00134 3.13183 D43 0.00865 -0.00005 0.00000 0.00140 0.00051 0.00915 D44 0.01463 0.00005 0.00000 0.00000 -0.00008 0.01455 D45 -3.10989 0.00006 0.00000 0.00615 0.00176 -3.10813 D46 1.51523 -0.00109 0.00000 0.00080 -0.00036 1.51487 D47 -0.32814 0.00053 0.00000 -0.04000 -0.01207 -0.34021 D48 3.12462 -0.00023 0.00000 -0.04468 -0.01362 3.11100 D49 -1.64774 -0.00118 0.00000 -0.00347 -0.00148 -1.64923 D50 2.79207 0.00043 0.00000 -0.04428 -0.01319 2.77888 D51 -0.03835 -0.00033 0.00000 -0.04895 -0.01474 -0.05309 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.130659 0.001800 NO RMS Displacement 0.026906 0.001200 NO Predicted change in Energy=-5.488231D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.942129 0.126271 -0.210607 2 8 0 0.766792 -0.436429 -0.869090 3 8 0 2.992846 0.229823 -1.193255 4 6 0 -0.033312 -1.383231 1.444156 5 1 0 0.491846 -2.050993 2.123806 6 6 0 -0.909534 -1.976127 0.450030 7 1 0 -0.973524 -3.059930 0.405546 8 6 0 -1.570250 0.289585 -0.335038 9 6 0 -2.357909 1.017524 -1.142679 10 1 0 -2.426768 2.094265 -1.101268 11 1 0 -2.982673 0.584354 -1.909749 12 6 0 -0.698399 0.893727 0.709611 13 6 0 -0.715909 2.198052 1.025746 14 1 0 -0.093981 2.640590 1.786580 15 1 0 -1.370570 2.915186 0.553125 16 6 0 0.193855 -0.046300 1.424555 17 1 0 0.854900 0.406963 2.171334 18 6 0 -1.529616 -1.181577 -0.448982 19 1 0 -2.081287 -1.610855 -1.288015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.460017 0.000000 3 O 1.442334 2.346122 0.000000 4 C 2.986504 2.624445 4.326143 0.000000 5 H 3.506178 3.411720 4.739200 1.087943 0.000000 6 C 3.603957 2.630745 4.774429 1.451750 2.184261 7 H 4.362631 3.396491 5.395436 2.184955 2.473394 8 C 3.518375 2.504811 4.643485 2.885486 3.971960 9 C 4.489256 3.457252 5.408661 4.226003 5.311010 10 H 4.873761 4.081317 5.732087 4.929584 6.008542 11 H 5.229780 4.022867 6.028754 4.880452 5.940278 12 C 2.899686 2.531481 4.205587 2.483231 3.476781 13 C 3.589710 3.567814 4.748974 3.669687 4.551790 14 H 3.802144 4.154703 4.921353 4.038820 4.740028 15 H 4.397193 4.221888 5.412986 4.588964 5.531597 16 C 2.399999 2.396094 3.842333 1.356236 2.143956 17 H 2.633344 3.156462 3.990320 2.126617 2.485078 18 C 3.717567 2.450557 4.795692 2.421479 3.385473 19 H 4.512903 3.109072 5.398509 3.422101 4.295958 6 7 8 9 10 6 C 0.000000 7 H 1.086601 0.000000 8 C 2.487234 3.481925 0.000000 9 C 3.687338 4.575932 1.342604 0.000000 10 H 4.612659 5.563104 2.139533 1.079735 0.000000 11 H 4.052472 4.762150 2.135777 1.079982 1.800695 12 C 2.889295 3.974865 1.488759 2.490036 2.776299 13 C 4.218141 5.300697 2.494770 2.965110 2.731667 14 H 4.874994 5.931001 3.493974 4.042310 3.752337 15 H 4.914075 5.990111 2.778936 2.729782 2.127554 16 C 2.427221 3.388675 2.514171 3.772786 4.222496 17 H 3.428590 4.298893 3.489560 4.655922 4.932166 18 C 1.350568 2.137209 1.476128 2.450170 3.458541 19 H 2.127729 2.488996 2.186549 2.646889 3.725875 11 12 13 14 15 11 H 0.000000 12 C 3.489221 0.000000 13 C 4.044672 1.342205 0.000000 14 H 5.122059 2.139325 1.077730 0.000000 15 H 3.754651 2.136024 1.079922 1.796244 0.000000 16 C 4.648187 1.480173 2.454351 2.726406 3.460812 17 H 5.604790 2.187764 2.643447 2.457133 3.723238 18 C 2.713620 2.517965 3.776088 4.654862 4.220543 19 H 2.453160 3.489386 4.661065 5.610463 4.937607 16 17 18 19 16 C 0.000000 17 H 1.095493 0.000000 18 C 2.787355 3.882709 0.000000 19 H 3.870677 4.965871 1.092061 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 1.866580 0.234412 -0.046334 2 8 0 0.786908 -0.306188 -0.867131 3 8 0 2.987334 0.506435 -0.912498 4 6 0 -0.144066 -1.558284 1.243142 5 1 0 0.362382 -2.273684 1.887605 6 6 0 -0.896371 -2.074048 0.113717 7 1 0 -0.890040 -3.146927 -0.058305 8 6 0 -1.626553 0.231579 -0.467019 9 6 0 -2.387091 1.008311 -1.254963 10 1 0 -2.524871 2.067761 -1.098730 11 1 0 -2.918002 0.637078 -2.119070 12 6 0 -0.883500 0.752326 0.713276 13 6 0 -1.007047 2.007772 1.171647 14 1 0 -0.479009 2.388884 2.030385 15 1 0 -1.662599 2.741155 0.725965 16 6 0 0.001776 -0.218489 1.394979 17 1 0 0.569238 0.176912 2.244538 18 6 0 -1.486679 -1.211940 -0.742053 19 1 0 -1.939121 -1.567110 -1.670356 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4463937 0.8639962 0.7712980 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8226946991 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 -0.011967 0.002139 0.010265 Ang= -1.82 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) = 0.334935146678E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-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 0.001581544 -0.012563839 -0.053143436 2 8 0.008915662 0.003025059 -0.001491871 3 8 0.016247972 0.009644213 0.017756747 4 6 0.000296401 -0.000301911 0.000375033 5 1 0.000027202 -0.000041216 0.000097726 6 6 -0.000224483 -0.000644548 0.000180357 7 1 0.000045162 -0.000102503 -0.000066190 8 6 0.000292486 0.000140050 0.000450012 9 6 0.000172432 -0.000119629 0.000165689 10 1 0.000000469 -0.000016626 0.000001258 11 1 0.000005142 0.000001803 0.000014748 12 6 -0.000370526 -0.000717551 -0.000382696 13 6 -0.000019708 -0.000256557 -0.000087894 14 1 0.000016911 -0.000005877 0.000009035 15 1 -0.000016083 -0.000002021 -0.000005073 16 6 -0.016715871 0.004075090 0.034941357 17 1 -0.000101770 0.000156863 0.000009291 18 6 -0.010120512 -0.002503604 0.001211872 19 1 -0.000032432 0.000232805 -0.000035965 ------------------------------------------------------------------- Cartesian Forces: Max 0.053143436 RMS 0.009712561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032801194 RMS 0.003558812 Search for a saddle point. Step number 85 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 76 78 79 80 81 83 84 85 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 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.02469 -0.00192 0.00063 0.01158 0.01245 Eigenvalues --- 0.01729 0.01866 0.01963 0.02094 0.02160 Eigenvalues --- 0.02512 0.02823 0.03579 0.04051 0.04467 Eigenvalues --- 0.04565 0.06288 0.07836 0.08327 0.08566 Eigenvalues --- 0.08635 0.10048 0.10389 0.10573 0.10806 Eigenvalues --- 0.10917 0.10953 0.12998 0.15205 0.16027 Eigenvalues --- 0.17785 0.26048 0.26221 0.26847 0.26892 Eigenvalues --- 0.26957 0.27713 0.27937 0.28035 0.35506 Eigenvalues --- 0.36686 0.38660 0.40867 0.46525 0.53085 Eigenvalues --- 0.60334 0.66310 0.75388 0.768051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 A3 D7 D6 D8 1 0.51305 0.46505 0.41586 0.41417 0.39619 D11 D10 D5 D9 D3 1 -0.05475 -0.05178 -0.04550 -0.04276 -0.02751 RFO step: Lambda0=4.920409456D-07 Lambda=-1.92847219D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01354114 RMS(Int)= 0.53118353 Iteration 2 RMS(Cart)= 0.01244871 RMS(Int)= 0.52671215 Iteration 3 RMS(Cart)= 0.01009413 RMS(Int)= 0.52290595 Iteration 4 RMS(Cart)= 0.00892702 RMS(Int)= 0.51935238 Iteration 5 RMS(Cart)= 0.00796001 RMS(Int)= 0.51596750 Iteration 6 RMS(Cart)= 0.00713129 RMS(Int)= 0.51271359 Iteration 7 RMS(Cart)= 0.00639984 RMS(Int)= 0.50955986 Iteration 8 RMS(Cart)= 0.00581842 RMS(Int)= 0.50648205 Iteration 9 RMS(Cart)= 0.00527240 RMS(Int)= 0.50344156 Iteration 10 RMS(Cart)= 0.00482597 RMS(Int)= 0.50042971 Iteration 11 RMS(Cart)= 0.00441864 RMS(Int)= 0.49739608 Iteration 12 RMS(Cart)= 0.00406517 RMS(Int)= 0.49432150 Iteration 13 RMS(Cart)= 0.00374146 RMS(Int)= 0.49105991 Iteration 14 RMS(Cart)= 0.00345288 RMS(Int)= 0.48735358 Iteration 15 RMS(Cart)= 0.00318975 RMS(Int)= 0.48119246 Iteration 16 RMS(Cart)= 0.00304522 RMS(Int)= 0.47793618 New curvilinear step failed, DQL= 5.35D+00 SP=-8.17D-01. ITry= 1 IFail=1 DXMaxC= 3.73D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01265674 RMS(Int)= 0.53079714 Iteration 2 RMS(Cart)= 0.01000255 RMS(Int)= 0.52700909 Iteration 3 RMS(Cart)= 0.00883490 RMS(Int)= 0.52347016 Iteration 4 RMS(Cart)= 0.00786509 RMS(Int)= 0.52009612 Iteration 5 RMS(Cart)= 0.00704607 RMS(Int)= 0.51685125 Iteration 6 RMS(Cart)= 0.00634948 RMS(Int)= 0.51370629 Iteration 7 RMS(Cart)= 0.00574061 RMS(Int)= 0.51063259 Iteration 8 RMS(Cart)= 0.00521114 RMS(Int)= 0.50760338 Iteration 9 RMS(Cart)= 0.00476107 RMS(Int)= 0.50458878 Iteration 10 RMS(Cart)= 0.00436343 RMS(Int)= 0.50155561 Iteration 11 RMS(Cart)= 0.00401765 RMS(Int)= 0.49848246 Iteration 12 RMS(Cart)= 0.00370485 RMS(Int)= 0.49526560 Iteration 13 RMS(Cart)= 0.00341434 RMS(Int)= 0.49165749 Iteration 14 RMS(Cart)= 0.00315174 RMS(Int)= 0.48522641 Iteration 15 RMS(Cart)= 0.00298680 RMS(Int)= 0.48204196 New curvilinear step failed, DQL= 5.43D+00 SP=-8.31D-01. ITry= 2 IFail=1 DXMaxC= 3.21D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01159782 RMS(Int)= 0.53050201 Iteration 2 RMS(Cart)= 0.00845508 RMS(Int)= 0.52702408 Iteration 3 RMS(Cart)= 0.00755118 RMS(Int)= 0.52369601 Iteration 4 RMS(Cart)= 0.00678445 RMS(Int)= 0.52048702 Iteration 5 RMS(Cart)= 0.00612699 RMS(Int)= 0.51737131 Iteration 6 RMS(Cart)= 0.00555778 RMS(Int)= 0.51432599 Iteration 7 RMS(Cart)= 0.00508476 RMS(Int)= 0.51133600 Iteration 8 RMS(Cart)= 0.00453382 RMS(Int)= 0.50803891 Iteration 9 RMS(Cart)= 0.00422342 RMS(Int)= 0.50502923 Iteration 10 RMS(Cart)= 0.00388354 RMS(Int)= 0.50194729 Iteration 11 RMS(Cart)= 0.00354484 RMS(Int)= 0.49238295 Iteration 12 RMS(Cart)= 0.00329312 RMS(Int)= 0.48959979 Iteration 13 RMS(Cart)= 0.00105869 RMS(Int)= 0.48868736 Iteration 14 RMS(Cart)= 0.00297385 RMS(Int)= 0.48454795 New curvilinear step failed, DQL= 5.39D+00 SP=-8.24D-01. ITry= 3 IFail=1 DXMaxC= 2.65D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01024405 RMS(Int)= 0.53028187 Iteration 2 RMS(Cart)= 0.00717755 RMS(Int)= 0.52700423 Iteration 3 RMS(Cart)= 0.00643067 RMS(Int)= 0.52384409 Iteration 4 RMS(Cart)= 0.00581437 RMS(Int)= 0.52077209 Iteration 5 RMS(Cart)= 0.00528057 RMS(Int)= 0.51776833 Iteration 6 RMS(Cart)= 0.00482122 RMS(Int)= 0.51481599 Iteration 7 RMS(Cart)= 0.00439434 RMS(Int)= 0.51189124 Iteration 8 RMS(Cart)= 0.00402674 RMS(Int)= 0.50897255 Iteration 9 RMS(Cart)= 0.00369509 RMS(Int)= 0.50600552 Iteration 10 RMS(Cart)= 0.00335159 RMS(Int)= 0.49569027 Iteration 11 RMS(Cart)= 0.00315523 RMS(Int)= 0.49293991 Iteration 12 RMS(Cart)= 0.00288349 RMS(Int)= 0.48928193 Iteration 13 RMS(Cart)= 0.00263775 RMS(Int)= 0.48558216 New curvilinear step failed, DQL= 5.35D+00 SP=-8.53D-01. ITry= 4 IFail=1 DXMaxC= 2.26D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00878062 RMS(Int)= 0.53013948 Iteration 2 RMS(Cart)= 0.00595649 RMS(Int)= 0.52704085 Iteration 3 RMS(Cart)= 0.00536377 RMS(Int)= 0.52402683 Iteration 4 RMS(Cart)= 0.00489869 RMS(Int)= 0.52107252 Iteration 5 RMS(Cart)= 0.00446577 RMS(Int)= 0.51816529 Iteration 6 RMS(Cart)= 0.00408593 RMS(Int)= 0.51528902 Iteration 7 RMS(Cart)= 0.00375282 RMS(Int)= 0.51242922 Iteration 8 RMS(Cart)= 0.00344586 RMS(Int)= 0.50955770 Iteration 9 RMS(Cart)= 0.00310489 RMS(Int)= 0.49838661 Iteration 10 RMS(Cart)= 0.00292546 RMS(Int)= 0.49569608 Iteration 11 RMS(Cart)= 0.00268002 RMS(Int)= 0.49206783 Iteration 12 RMS(Cart)= 0.00258722 RMS(Int)= 0.48804255 New curvilinear step failed, DQL= 5.38D+00 SP=-8.68D-01. ITry= 5 IFail=1 DXMaxC= 1.83D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00731732 RMS(Int)= 0.53007848 Iteration 2 RMS(Cart)= 0.00487049 RMS(Int)= 0.52711215 Iteration 3 RMS(Cart)= 0.00442465 RMS(Int)= 0.52420757 Iteration 4 RMS(Cart)= 0.00403673 RMS(Int)= 0.52135021 Iteration 5 RMS(Cart)= 0.00369135 RMS(Int)= 0.51852754 Iteration 6 RMS(Cart)= 0.00338632 RMS(Int)= 0.51572570 Iteration 7 RMS(Cart)= 0.00311621 RMS(Int)= 0.51293541 Iteration 8 RMS(Cart)= 0.00286843 RMS(Int)= 0.51013319 Iteration 9 RMS(Cart)= 0.00258110 RMS(Int)= 0.49873894 Iteration 10 RMS(Cart)= 0.00245001 RMS(Int)= 0.49607944 Iteration 11 RMS(Cart)= 0.00223709 RMS(Int)= 0.49251577 Iteration 12 RMS(Cart)= 0.00215653 RMS(Int)= 0.48867879 New curvilinear step failed, DQL= 5.39D+00 SP=-9.03D-01. ITry= 6 IFail=1 DXMaxC= 1.52D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.44D+00 SP=-2.57D-03. ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.44D+00 SP=-1.63D-02. ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.44D+00 SP=-3.01D-02. ITry= 9 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 116 Max:0.314024E-03 RMS:0.879274E-04 Conv:0.257912E-04 New curvilinear step failed, DQL= 5.44D+00 SP=-4.41D-02. ITry=10 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.02926872 RMS(Int)= 0.53781744 XScale= 0.13803441 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00585374 RMS(Int)= 0.53972323 XScale= 0.13795130 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00117075 RMS(Int)= 0.07265510 XScale=124.73954130 RedQX1 iteration 3 Try 2 RMS(Cart)= 0.00117075 RMS(Int)= 0.53766196 XScale= 0.13792658 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00116138 RMS(Int)= 0.53480335 XScale= 0.13792663 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00023228 RMS(Int)= 0.07253754 XScale=103.79860013 RedQX1 iteration 5 Try 2 RMS(Cart)= 0.00023228 RMS(Int)= 0.07241499 XScale= 87.09589267 RedQX1 iteration 5 Try 3 RMS(Cart)= 0.00023228 RMS(Int)= 0.53154350 XScale= 0.13797378 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00023153 RMS(Int)= 0.53154199 XScale= 0.13797419 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00004631 RMS(Int)= 0.07238642 XScale= 82.13874928 RedQX1 iteration 7 Try 2 RMS(Cart)= 0.00004631 RMS(Int)= 0.07234500 XScale= 67.67914809 RedQX1 iteration 7 Try 3 RMS(Cart)= 0.00004631 RMS(Int)= 0.52968989 XScale= 0.13846350 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00004628 RMS(Int)= 0.52968406 XScale= 0.13846504 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000926 RMS(Int)= 0.07232999 XScale= 59.60438882 RedQX1 iteration 9 Try 2 RMS(Cart)= 0.00000926 RMS(Int)= 0.07230595 XScale= 46.30857494 RedQX1 iteration 9 Try 3 RMS(Cart)= 0.00000926 RMS(Int)= 0.07225694 XScale= 24.91161094 RedQX1 iteration 9 Try 4 RMS(Cart)= 0.00000926 RMS(Int)= 0.51511442 XScale= 0.14242628 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000925 RMS(Int)= 0.51509165 XScale= 0.14243264 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000185 RMS(Int)= 0.07224452 XScale= 19.56903950 RedQX1 iteration 11 Try 2 RMS(Cart)= 0.00000185 RMS(Int)= 0.07224774 XScale= 13.91763657 RedQX1 iteration 11 Try 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.07240510 XScale= 8.00906997 RedQX1 iteration 11 Try 4 RMS(Cart)= 0.00000185 RMS(Int)= 0.07984461 XScale= 1.91533585 RedQX1 iteration 11 Try 5 RMS(Cart)= 0.00000185 RMS(Int)= 0.51586109 XScale= 0.14221772 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000185 RMS(Int)= 0.51585989 XScale= 0.14221806 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.12056357 XScale= 0.72697382 RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.08235575 XScale= 1.67311085 RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00048649 XScale= 0.00024125 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009638 XScale= 0.00121772 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001924 XScale= 0.00610011 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000385 XScale= 0.03052308 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 XScale= 0.15259616 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 XScale= 0.76191498 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 XScale= 3.88254524 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75903 0.00152 0.00000 0.00625 0.00008 2.75911 R2 2.72562 0.00043 0.00000 0.00314 0.00004 2.72565 R3 4.53534 0.03280 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01304 0.00000 0.00000 0.00000 4.63088 R5 2.05591 0.00010 0.00000 0.00004 0.00000 2.05592 R6 2.74341 0.00064 0.00000 0.00733 0.00009 2.74350 R7 2.56291 0.00039 0.00000 0.00656 0.00008 2.56299 R8 2.05338 0.00010 0.00000 0.00040 0.00001 2.05338 R9 2.55220 0.00090 0.00000 0.00611 0.00007 2.55228 R10 2.53715 -0.00029 0.00000 0.00029 0.00001 2.53716 R11 2.81335 -0.00062 0.00000 -0.01472 -0.00018 2.81317 R12 2.78948 -0.00041 0.00000 -0.00849 -0.00010 2.78938 R13 2.04040 -0.00002 0.00000 -0.00086 -0.00001 2.04039 R14 2.04087 -0.00001 0.00000 -0.00014 0.00000 2.04087 R15 2.53640 -0.00028 0.00000 -0.00069 -0.00001 2.53639 R16 2.79712 -0.00038 0.00000 -0.00704 -0.00008 2.79704 R17 2.03661 0.00001 0.00000 0.00040 0.00000 2.03662 R18 2.04076 0.00001 0.00000 -0.00007 0.00000 2.04076 R19 2.07018 0.00001 0.00000 -0.00094 -0.00001 2.07017 R20 2.06370 -0.00005 0.00000 -0.00017 0.00000 2.06369 A1 1.88267 0.00396 0.00000 0.02424 0.00029 1.88296 A2 1.25892 -0.00396 0.00000 -0.02415 -0.00029 1.25863 A3 3.14147 -0.00009 0.00000 0.00985 0.00012 3.14159 A4 2.48857 0.00259 0.00000 0.02856 0.00034 2.48891 A5 2.05835 0.00018 0.00000 0.00097 0.00001 2.05836 A6 2.13320 0.00024 0.00000 0.00253 0.00003 2.13323 A7 2.08724 -0.00042 0.00000 -0.00363 -0.00004 2.08719 A8 2.06114 0.00014 0.00000 0.00046 0.00001 2.06114 A9 2.08595 -0.00007 0.00000 0.00049 0.00001 2.08596 A10 2.13235 -0.00004 0.00000 -0.00105 -0.00001 2.13234 A11 2.14796 -0.00006 0.00000 -0.00242 -0.00003 2.14793 A12 2.10607 -0.00001 0.00000 0.00755 0.00009 2.10616 A13 2.02916 0.00007 0.00000 -0.00517 -0.00006 2.02910 A14 2.15919 0.00000 0.00000 0.00053 0.00001 2.15920 A15 2.15217 0.00000 0.00000 -0.00067 -0.00001 2.15216 A16 1.97178 0.00000 0.00000 0.00010 0.00000 1.97178 A17 2.15554 -0.00022 0.00000 -0.00215 -0.00003 2.15551 A18 2.01998 0.00040 0.00000 0.00601 0.00007 2.02005 A19 2.10744 -0.00018 0.00000 -0.00421 -0.00005 2.10739 A20 2.16251 -0.00001 0.00000 -0.00214 -0.00003 2.16248 A21 2.15334 0.00000 0.00000 0.00052 0.00001 2.15335 A22 1.96721 0.00002 0.00000 0.00163 0.00002 1.96723 A23 1.77495 -0.00081 0.00000 -0.00711 -0.00009 1.77487 A24 1.63520 -0.00077 0.00000 0.04853 0.00058 1.63579 A25 1.56593 0.00108 0.00000 -0.02144 -0.00026 1.56567 A26 2.13182 0.00018 0.00000 -0.01603 -0.00019 2.13162 A27 2.09334 0.00002 0.00000 0.01178 0.00014 2.09348 A28 2.01556 -0.00002 0.00000 -0.00186 -0.00002 2.01554 A29 1.43312 0.00142 0.00000 0.00595 0.00007 1.43319 A30 1.30361 0.00113 0.00000 -0.05716 -0.00069 1.30292 A31 2.05015 -0.00210 0.00000 0.05267 0.00063 2.05078 A32 2.15027 -0.00008 0.00000 0.00647 0.00008 2.15035 A33 2.10843 0.00009 0.00000 0.00198 0.00002 2.10845 A34 2.02324 -0.00006 0.00000 -0.00820 -0.00010 2.02315 D1 3.09229 -0.00012 0.00000 0.00445 0.00005 3.09235 D2 -0.04917 -0.00002 0.00000 -0.00589 -0.00007 -0.04924 D3 1.07176 0.00018 0.00000 0.00864 0.00010 1.07187 D4 -1.09079 0.00039 0.00000 0.01271 0.00015 -1.09063 D5 -3.10699 0.00036 0.00000 0.01482 0.00018 -3.10681 D6 -0.48975 -0.00013 0.00000 0.02155 0.25889 -0.23086 D7 -2.65230 0.00008 0.00000 0.02562 0.25894 -2.39336 D8 1.61468 0.00004 0.00000 0.02773 0.25896 1.87365 D9 -0.98232 0.00044 0.00000 0.01279 0.00015 -0.98216 D10 1.24590 -0.00073 0.00000 0.03933 0.00047 1.24638 D11 -3.08905 -0.00010 0.00000 -0.00035 0.00000 -3.08905 D12 -0.03830 0.00064 0.00000 0.05955 0.00072 -0.03759 D13 -3.08908 0.00024 0.00000 0.06089 0.00073 -3.08835 D14 3.00486 0.00073 0.00000 0.05820 0.00070 3.00556 D15 -0.04592 0.00033 0.00000 0.05954 0.00072 -0.04520 D16 1.58290 0.00105 0.00000 -0.04740 -0.00057 1.58233 D17 -2.92024 -0.00040 0.00000 0.00189 0.00002 -2.92022 D18 -0.10165 0.00025 0.00000 -0.02091 -0.00025 -0.10190 D19 -1.45589 0.00096 0.00000 -0.04588 -0.00055 -1.45644 D20 0.32416 -0.00049 0.00000 0.00342 0.00004 0.32420 D21 -3.14043 0.00016 0.00000 -0.01939 -0.00023 -3.14067 D22 0.94518 0.00231 0.00000 -0.04931 -0.00059 0.94459 D23 -0.20402 -0.00027 0.00000 0.02183 0.00026 -0.20375 D24 2.99338 0.00072 0.00000 0.01641 0.00020 2.99358 D25 -2.10175 0.00188 0.00000 -0.04800 -0.00058 -2.10233 D26 3.03223 -0.00070 0.00000 0.02314 0.00028 3.03251 D27 -0.05355 0.00028 0.00000 0.01772 0.00021 -0.05334 D28 -0.00276 0.00014 0.00000 -0.00977 -0.00012 -0.00288 D29 3.12804 0.00015 0.00000 -0.01486 -0.00018 3.12786 D30 3.14008 -0.00015 0.00000 0.03056 0.00037 3.14045 D31 -0.01231 -0.00014 0.00000 0.02548 0.00031 -0.01200 D32 0.11662 -0.00066 0.00000 0.26781 0.00323 0.11984 D33 -3.04817 -0.00074 0.00000 0.25094 0.00302 -3.04515 D34 -3.02617 -0.00038 0.00000 0.22913 0.00276 -3.02341 D35 0.09222 -0.00047 0.00000 0.21227 0.00256 0.09478 D36 2.09668 -0.00214 0.00000 -0.15727 -0.00189 2.09478 D37 -2.97242 0.00067 0.00000 -0.19869 -0.00239 -2.97481 D38 0.11588 -0.00027 0.00000 -0.19324 -0.00233 0.11355 D39 -1.04375 -0.00241 0.00000 -0.11958 -0.00144 -1.04519 D40 0.17034 0.00040 0.00000 -0.16100 -0.00194 0.16840 D41 -3.02454 -0.00054 0.00000 -0.15555 -0.00187 -3.02642 D42 3.13183 -0.00004 0.00000 0.01174 0.00014 3.13197 D43 0.00915 -0.00003 0.00000 0.01128 0.00014 0.00929 D44 0.01455 0.00005 0.00000 0.02929 0.00035 0.01490 D45 -3.10813 0.00005 0.00000 0.02883 0.00035 -3.10778 D46 1.51487 -0.00101 0.00000 -0.12526 -0.00151 1.51336 D47 -0.34021 0.00045 0.00000 -0.14534 -0.00175 -0.34196 D48 3.11100 -0.00017 0.00000 -0.12599 -0.00152 3.10949 D49 -1.64923 -0.00109 0.00000 -0.14160 -0.00171 -1.65093 D50 2.77888 0.00036 0.00000 -0.16168 -0.00195 2.77693 D51 -0.05309 -0.00026 0.00000 -0.14233 -0.00171 -0.05481 Item Value Threshold Converged? Maximum Force 0.000774 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.006153 0.001800 NO RMS Displacement 0.001763 0.001200 NO Predicted change in Energy= 2.691699D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.941920 0.126052 -0.211990 2 8 0 0.765920 -0.436630 -0.869394 3 8 0 2.992078 0.229488 -1.195277 4 6 0 -0.032614 -1.383036 1.444116 5 1 0 0.493279 -2.050753 2.123241 6 6 0 -0.909926 -1.976003 0.450924 7 1 0 -0.974483 -3.059797 0.407007 8 6 0 -1.569930 0.289644 -0.335056 9 6 0 -2.355776 1.017828 -1.144247 10 1 0 -2.423512 2.094671 -1.103751 11 1 0 -2.980003 0.584753 -1.911805 12 6 0 -0.698691 0.893641 0.710054 13 6 0 -0.717648 2.197621 1.027515 14 1 0 -0.096038 2.640090 1.788652 15 1 0 -1.373256 2.914475 0.555782 16 6 0 0.194513 -0.046061 1.424148 17 1 0 0.856146 0.407452 2.170244 18 6 0 -1.530326 -1.181569 -0.448029 19 1 0 -2.083016 -1.610969 -1.286329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.460057 0.000000 3 O 1.442354 2.346421 0.000000 4 C 2.986439 2.624056 4.326129 0.000000 5 H 3.505758 3.411099 4.738782 1.087944 0.000000 6 C 3.604319 2.630850 4.774914 1.451797 2.184312 7 H 4.363278 3.396941 5.396324 2.185004 2.473450 8 C 3.517811 2.503834 4.642791 2.885593 3.972092 9 C 4.487154 3.454848 5.405888 4.226210 5.311288 10 H 4.871108 4.078588 5.728516 4.929753 6.008801 11 H 5.227342 4.020172 6.025395 4.880728 5.940639 12 C 2.900376 2.531671 4.206324 2.483096 3.476686 13 C 3.591806 3.569105 4.751464 3.669323 4.551444 14 H 3.804763 4.156246 4.924560 4.038350 4.739541 15 H 4.399451 4.223399 5.415856 4.588579 5.531218 16 C 2.400000 2.395701 3.842354 1.356277 2.144011 17 H 2.633084 3.155950 3.990064 2.126736 2.485288 18 C 3.717806 2.450557 4.795998 2.421558 3.385542 19 H 4.513485 3.109556 5.399273 3.422196 4.296030 6 7 8 9 10 6 C 0.000000 7 H 1.086603 0.000000 8 C 2.487272 3.481949 0.000000 9 C 3.687557 4.576176 1.342608 0.000000 10 H 4.612845 5.563328 2.139537 1.079730 0.000000 11 H 4.052799 4.762536 2.135775 1.079982 1.800690 12 C 2.889052 3.974616 1.488665 2.489936 2.776215 13 C 4.217649 5.300136 2.494667 2.965118 2.731825 14 H 4.874448 5.930373 3.493865 4.042282 3.752415 15 H 4.913496 5.989414 2.778851 2.729965 2.128184 16 C 2.427267 3.388766 2.514111 3.772596 4.222210 17 H 3.428692 4.299073 3.489449 4.655626 4.931725 18 C 1.350607 2.137239 1.476075 2.450190 3.458539 19 H 2.127777 2.489043 2.186436 2.646726 3.725726 11 12 13 14 15 11 H 0.000000 12 C 3.489118 0.000000 13 C 4.044651 1.342202 0.000000 14 H 5.122016 2.139310 1.077732 0.000000 15 H 3.754761 2.136026 1.079923 1.796258 0.000000 16 C 4.648017 1.480129 2.454274 2.726295 3.460741 17 H 5.604517 2.187705 2.643362 2.457018 3.723155 18 C 2.713687 2.517790 3.775791 4.654568 4.220175 19 H 2.452958 3.489264 4.660843 5.610266 4.937283 16 17 18 19 16 C 0.000000 17 H 1.095488 0.000000 18 C 2.787381 3.882730 0.000000 19 H 3.870756 4.965943 1.092060 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 1.866597 0.234688 -0.045892 2 8 0 0.786874 -0.305759 -0.866795 3 8 0 2.987465 0.507303 -0.911756 4 6 0 -0.143976 -1.558747 1.242520 5 1 0 0.362871 -2.274289 1.886513 6 6 0 -0.896512 -2.074225 0.113057 7 1 0 -0.890497 -3.147094 -0.059055 8 6 0 -1.625823 0.231694 -0.467772 9 6 0 -2.383971 1.009274 -1.257188 10 1 0 -2.520844 2.068882 -1.101254 11 1 0 -2.913607 0.638627 -2.122327 12 6 0 -0.884375 0.751661 0.713759 13 6 0 -1.009990 2.006256 1.173887 14 1 0 -0.482993 2.386844 2.033500 15 1 0 -1.666320 2.739358 0.728888 16 6 0 0.001534 -0.218930 1.394860 17 1 0 0.568924 0.176438 2.244475 18 6 0 -1.486624 -1.211864 -0.742654 19 1 0 -1.939382 -1.566839 -1.670877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4459649 0.8639892 0.7714893 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8246290872 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000250 0.000242 -0.000073 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.334924040275E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-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 0.001532825 -0.012578134 -0.053162726 2 8 0.009013758 0.003048854 -0.001512556 3 8 0.016200222 0.009629197 0.017757555 4 6 0.000288601 -0.000273122 0.000357603 5 1 0.000020443 -0.000037165 0.000095853 6 6 -0.000219200 -0.000609175 0.000167122 7 1 0.000044171 -0.000096750 -0.000063610 8 6 0.000270268 0.000141921 0.000414359 9 6 0.000157893 -0.000119360 0.000164901 10 1 0.000001103 -0.000016952 0.000000764 11 1 0.000004484 0.000001842 0.000015458 12 6 -0.000354621 -0.000656238 -0.000354052 13 6 -0.000014610 -0.000243903 -0.000088639 14 1 0.000015220 -0.000004663 0.000010131 15 1 -0.000014446 -0.000002345 -0.000004970 16 6 -0.016703175 0.004008945 0.034979776 17 1 -0.000097932 0.000145707 0.000011612 18 6 -0.010119501 -0.002559261 0.001248500 19 1 -0.000025503 0.000220600 -0.000037081 ------------------------------------------------------------------- Cartesian Forces: Max 0.053162726 RMS 0.009716375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032503523 RMS 0.003772975 Search for a saddle point. Step number 86 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 79 80 81 83 84 85 86 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 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02620 -0.00192 0.00064 0.01157 0.01239 Eigenvalues --- 0.01729 0.01867 0.01964 0.02095 0.02162 Eigenvalues --- 0.02508 0.02823 0.03649 0.04066 0.04467 Eigenvalues --- 0.04566 0.06281 0.07828 0.08337 0.08566 Eigenvalues --- 0.08636 0.10046 0.10390 0.10578 0.10807 Eigenvalues --- 0.10918 0.10956 0.12997 0.15211 0.16026 Eigenvalues --- 0.17786 0.26047 0.26221 0.26847 0.26892 Eigenvalues --- 0.26957 0.27713 0.27937 0.28035 0.35505 Eigenvalues --- 0.36686 0.38660 0.40869 0.46536 0.53089 Eigenvalues --- 0.60340 0.66312 0.75388 0.768031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 A3 D7 D6 D8 1 0.51531 0.44972 0.41710 0.41207 0.39705 A1 D11 D10 D9 D5 1 0.10566 -0.05617 -0.05611 -0.04059 -0.03973 RFO step: Lambda0=2.614814894D-03 Lambda=-2.73043768D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00138403 RMS(Int)= 0.07551361 Iteration 2 RMS(Cart)= 0.00176596 RMS(Int)= 0.07248780 New curvilinear step failed: FormB failed. Iteration 1 RMS(Cart)= 0.00137616 RMS(Int)= 0.06746588 Iteration 2 RMS(Cart)= 0.00159223 RMS(Int)= 0.06509077 Iteration 3 RMS(Cart)= 0.02872878 RMS(Int)= 0.05534090 Iteration 4 RMS(Cart)= 0.11688201 RMS(Int)= 0.00560456 Iteration 5 RMS(Cart)= 0.00390397 RMS(Int)= 0.00335164 Iteration 6 RMS(Cart)= 0.00000072 RMS(Int)= 0.53086054 SLEqS3 Cycle: 571 Max:0.383542E-02 RMS:0.897247E-03 Conv:0.431658E-08 SLEqS3 Cycle: 571 Max:0.412558E-02 RMS:0.104205E-02 Conv:0.431658E-08 Iteration 1 RMS(Cart)= 0.00036808 RMS(Int)= 0.00053457 SLEqS3 Cycle: 571 Max:0.370025E-02 RMS:0.974316E-03 Conv:0.360539E-08 SLEqS3 Cycle: 571 Max:0.370032E-02 RMS:0.974331E-03 Conv:0.360539E-08 Iteration 2 RMS(Cart)= 0.00007906 RMS(Int)= 0.00053039 SLEqS3 Cycle: 571 Max:0.362590E-02 RMS:0.960058E-03 Conv:0.360551E-08 SLEqS3 Cycle: 571 Max:0.362590E-02 RMS:0.960059E-03 Conv:0.360551E-08 Iteration 3 RMS(Cart)= 0.00001698 RMS(Int)= 0.00053084 SLEqS3 Cycle: 571 Max:0.360991E-02 RMS:0.957006E-03 Conv:0.360554E-08 SLEqS3 Cycle: 571 Max:0.360991E-02 RMS:0.957005E-03 Conv:0.360554E-08 Iteration 4 RMS(Cart)= 0.00000364 RMS(Int)= 0.00053100 SLEqS3 Cycle: 571 Max:0.360623E-02 RMS:0.956300E-03 Conv:0.360554E-08 SLEqS3 Cycle: 571 Max:0.360649E-02 RMS:0.956352E-03 Conv:0.360554E-08 Iteration 5 RMS(Cart)= 0.00000079 RMS(Int)= 0.00053104 ITry= 2 IFail=0 DXMaxC= 4.66D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75911 0.00137 0.00000 0.00633 0.01447 2.77358 R2 2.72565 0.00038 0.00000 0.00318 0.00305 2.72870 R3 4.53534 0.03250 0.00000 0.00000 0.00507 4.54042 R4 4.63088 0.01318 0.00000 0.00000 0.00056 4.63144 R5 2.05592 0.00009 0.00000 0.00001 0.00200 2.05792 R6 2.74350 0.00086 0.00000 0.00718 0.01667 2.76017 R7 2.56299 0.00089 0.00000 0.00674 0.00566 2.56865 R8 2.05338 0.00010 0.00000 0.00038 -0.00204 2.05134 R9 2.55228 0.00054 0.00000 0.00613 0.00878 2.56106 R10 2.53716 -0.00028 0.00000 0.00043 0.01167 2.54883 R11 2.81317 -0.00059 0.00000 -0.01519 -0.01159 2.80158 R12 2.78938 0.00006 0.00000 -0.00866 -0.00258 2.78680 R13 2.04039 -0.00002 0.00000 -0.00087 0.00806 2.04846 R14 2.04087 -0.00001 0.00000 -0.00019 -0.00410 2.03677 R15 2.53639 -0.00026 0.00000 -0.00059 0.00948 2.54587 R16 2.79704 -0.00081 0.00000 -0.00692 0.00171 2.79874 R17 2.03662 0.00001 0.00000 0.00035 0.00263 2.03925 R18 2.04076 0.00001 0.00000 -0.00007 -0.00255 2.03821 R19 2.07017 0.00001 0.00000 -0.00087 0.00005 2.07022 R20 2.06369 -0.00005 0.00000 -0.00009 0.00135 2.06504 A1 1.88296 0.00601 0.00000 0.02544 0.02325 1.90621 A2 1.25863 -0.00342 0.00000 -0.02386 -0.02325 1.23538 A3 3.14159 0.00901 0.00000 0.00551 0.00000 3.14159 A4 2.48891 0.00199 0.00000 0.02640 0.02529 2.51421 A5 2.05836 -0.00005 0.00000 0.00111 0.00196 2.06032 A6 2.13323 0.00001 0.00000 0.00278 0.00228 2.13551 A7 2.08719 0.00004 0.00000 -0.00396 -0.00429 2.08291 A8 2.06114 0.00037 0.00000 0.00056 0.00181 2.06295 A9 2.08596 -0.00050 0.00000 0.00054 -0.00114 2.08482 A10 2.13234 0.00018 0.00000 -0.00113 -0.00071 2.13163 A11 2.14793 -0.00033 0.00000 -0.00218 -0.00161 2.14632 A12 2.10616 -0.00029 0.00000 0.00774 0.01074 2.11690 A13 2.02910 0.00062 0.00000 -0.00562 -0.00969 2.01940 A14 2.15920 0.00000 0.00000 0.00044 0.00021 2.15941 A15 2.15216 0.00000 0.00000 -0.00064 0.00290 2.15507 A16 1.97178 0.00000 0.00000 0.00015 -0.00319 1.96859 A17 2.15551 -0.00001 0.00000 -0.00188 -0.00509 2.15042 A18 2.02005 -0.00002 0.00000 0.00618 0.00153 2.02158 A19 2.10739 0.00002 0.00000 -0.00466 0.00308 2.11047 A20 2.16248 -0.00001 0.00000 -0.00217 -0.00207 2.16041 A21 2.15335 -0.00001 0.00000 0.00046 0.00221 2.15556 A22 1.96723 0.00002 0.00000 0.00173 -0.00010 1.96713 A23 1.77487 -0.00169 0.00000 -0.01900 -0.01109 1.76378 A24 1.63579 -0.00011 0.00000 0.06072 0.04719 1.68298 A25 1.56567 0.00128 0.00000 -0.02147 -0.01872 1.54695 A26 2.13162 0.00015 0.00000 -0.01622 -0.01625 2.11538 A27 2.09348 -0.00011 0.00000 0.01322 0.01281 2.10629 A28 2.01554 0.00016 0.00000 -0.00305 -0.00180 2.01373 A29 1.43319 0.00164 0.00000 0.01033 0.01235 1.44554 A30 1.30292 0.00108 0.00000 -0.06153 -0.06044 1.24248 A31 2.05078 -0.00230 0.00000 0.05188 0.04765 2.09843 A32 2.15035 -0.00019 0.00000 0.00664 0.00396 2.15431 A33 2.10845 0.00065 0.00000 0.00198 -0.00060 2.10785 A34 2.02315 -0.00051 0.00000 -0.00834 -0.00310 2.02005 D1 3.09235 0.00787 0.00000 -0.05338 -0.04891 3.04344 D2 -0.04924 -0.00202 0.00000 -0.05944 -0.04891 -0.09816 D3 1.07187 0.00090 0.00000 0.03847 0.03155 1.10342 D4 -1.09063 0.00115 0.00000 0.04175 0.03704 -1.05360 D5 -3.10681 0.00090 0.00000 0.04475 0.03932 -3.06749 D6 -0.23086 -0.00008 0.00000 -0.20758 2.95312 2.72227 D7 -2.39336 0.00016 0.00000 -0.20430 2.95861 0.56525 D8 1.87365 -0.00009 0.00000 -0.20130 2.96090 -1.44864 D9 -0.98216 0.00212 0.00000 0.07028 0.06116 -0.92101 D10 1.24638 0.00074 0.00000 0.09675 0.08437 1.33075 D11 -3.08905 0.00086 0.00000 0.05493 0.04637 -3.04268 D12 -0.03759 0.00073 0.00000 0.05875 0.05287 0.01528 D13 -3.08835 0.00017 0.00000 0.05912 0.05339 -3.03496 D14 3.00556 0.00075 0.00000 0.05810 0.05254 3.05810 D15 -0.04520 0.00018 0.00000 0.05847 0.05306 0.00786 D16 1.58233 0.00089 0.00000 -0.05259 -0.04403 1.53830 D17 -2.92022 -0.00036 0.00000 0.00347 0.00058 -2.91964 D18 -0.10190 0.00042 0.00000 -0.01928 -0.01841 -0.12031 D19 -1.45644 0.00087 0.00000 -0.05179 -0.04364 -1.50008 D20 0.32420 -0.00038 0.00000 0.00427 0.00097 0.32517 D21 -3.14067 0.00040 0.00000 -0.01848 -0.01802 3.12450 D22 0.94459 0.00258 0.00000 -0.05111 -0.04888 0.89571 D23 -0.20375 -0.00016 0.00000 0.02229 0.02086 -0.18289 D24 2.99358 0.00096 0.00000 0.01631 0.01467 3.00825 D25 -2.10233 0.00198 0.00000 -0.05082 -0.04848 -2.15081 D26 3.03251 -0.00076 0.00000 0.02258 0.02127 3.05378 D27 -0.05334 0.00036 0.00000 0.01660 0.01508 -0.03826 D28 -0.00288 0.00011 0.00000 -0.00919 -0.00860 -0.01149 D29 3.12786 0.00011 0.00000 -0.01490 -0.01541 3.11244 D30 3.14045 -0.00011 0.00000 0.03060 0.02749 -3.11525 D31 -0.01200 -0.00010 0.00000 0.02489 0.02068 0.00868 D32 0.11984 -0.00075 0.00000 0.26788 0.24128 0.36112 D33 -3.04515 -0.00088 0.00000 0.25010 0.22433 -2.82082 D34 -3.02341 -0.00054 0.00000 0.22973 0.20707 -2.81635 D35 0.09478 -0.00067 0.00000 0.21195 0.19012 0.28490 D36 2.09478 -0.00236 0.00000 -0.15861 -0.14223 1.95255 D37 -2.97481 0.00075 0.00000 -0.19793 -0.17812 3.13026 D38 0.11355 -0.00028 0.00000 -0.19195 -0.17215 -0.05860 D39 -1.04519 -0.00256 0.00000 -0.12143 -0.10864 -1.15383 D40 0.16840 0.00055 0.00000 -0.16075 -0.14452 0.02388 D41 -3.02642 -0.00048 0.00000 -0.15477 -0.13855 3.11821 D42 3.13197 -0.00007 0.00000 0.01185 0.01142 -3.13979 D43 0.00929 -0.00006 0.00000 0.01040 0.00771 0.01700 D44 0.01490 0.00007 0.00000 0.03034 0.02924 0.04414 D45 -3.10778 0.00007 0.00000 0.02889 0.02552 -3.08226 D46 1.51336 -0.00142 0.00000 -0.13171 -0.11519 1.39817 D47 -0.34196 0.00066 0.00000 -0.14558 -0.12894 -0.47090 D48 3.10949 -0.00004 0.00000 -0.12674 -0.11363 2.99586 D49 -1.65093 -0.00155 0.00000 -0.14893 -0.13184 -1.78277 D50 2.77693 0.00053 0.00000 -0.16280 -0.14559 2.63134 D51 -0.05481 -0.00017 0.00000 -0.14396 -0.13027 -0.18508 Item Value Threshold Converged? Maximum Force 0.009536 0.000450 NO RMS Force 0.001353 0.000300 NO Maximum Displacement 0.465551 0.001800 NO RMS Displacement 0.131718 0.001200 NO Predicted change in Energy=-1.714279D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.929806 0.102441 -0.314536 2 8 0 0.691613 -0.428295 -0.897102 3 8 0 2.942755 0.180015 -1.340673 4 6 0 0.022432 -1.366872 1.439400 5 1 0 0.602409 -2.031831 2.077665 6 6 0 -0.937330 -1.965926 0.515601 7 1 0 -1.042400 -3.046351 0.514370 8 6 0 -1.547147 0.295851 -0.336614 9 6 0 -2.196345 1.038538 -1.256489 10 1 0 -2.177154 2.122158 -1.277607 11 1 0 -2.777635 0.615509 -2.059500 12 6 0 -0.721184 0.888796 0.742326 13 6 0 -0.853678 2.163744 1.156988 14 1 0 -0.256605 2.605168 1.940033 15 1 0 -1.579248 2.849965 0.749591 16 6 0 0.244313 -0.026638 1.392903 17 1 0 0.947433 0.447954 2.086110 18 6 0 -1.583314 -1.177837 -0.377892 19 1 0 -2.210085 -1.615492 -1.158770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.467715 0.000000 3 O 1.443967 2.373697 0.000000 4 C 2.978799 2.605373 4.318559 0.000000 5 H 3.469830 3.380610 4.696224 1.089002 0.000000 6 C 3.631492 2.648300 4.806857 1.460621 2.194352 7 H 4.408626 3.442858 5.452713 2.193216 2.485666 8 C 3.482398 2.418798 4.602258 2.895247 3.983395 9 C 4.334591 3.258997 5.210998 4.239904 5.326985 10 H 4.676952 3.857385 5.476254 4.938991 6.019920 11 H 5.046597 3.804784 5.781801 4.900256 5.962318 12 C 2.960247 2.533466 4.273840 2.475261 3.473484 13 C 3.763261 3.650462 4.958467 3.648640 4.535492 14 H 4.015858 4.260323 5.184622 4.013178 4.717903 15 H 4.581999 4.314557 5.652110 4.563215 5.509568 16 C 2.402685 2.367599 3.846652 1.359272 2.148938 17 H 2.616780 3.119745 3.974411 2.137160 2.503687 18 C 3.739671 2.450854 4.822449 2.432428 3.396535 19 H 4.561000 3.146070 5.459734 3.434594 4.307896 6 7 8 9 10 6 C 0.000000 7 H 1.085522 0.000000 8 C 2.492746 3.485579 0.000000 9 C 3.708399 4.599331 1.348782 0.000000 10 H 4.633054 5.586800 2.148900 1.083996 0.000000 11 H 4.084321 4.800528 2.141172 1.077811 1.800535 12 C 2.871857 3.954810 1.482534 2.488731 2.778697 13 C 4.180018 5.252967 2.490134 2.982234 2.771384 14 H 4.836041 5.881297 3.490210 4.053971 3.778229 15 H 4.864115 5.925376 2.775674 2.772442 2.235335 16 C 2.434498 3.397958 2.510888 3.756420 4.196718 17 H 3.441751 4.317403 3.480755 4.626565 4.886777 18 C 1.355252 2.140108 1.474710 2.461718 3.471614 19 H 2.132188 2.492036 2.183726 2.655863 3.739684 11 12 13 14 15 11 H 0.000000 12 C 3.486245 0.000000 13 C 4.055174 1.347216 0.000000 14 H 5.129386 2.143892 1.079126 0.000000 15 H 3.784166 2.140680 1.078575 1.796237 0.000000 16 C 4.632883 1.481032 2.461506 2.734350 3.466132 17 H 5.575867 2.187323 2.655410 2.474796 3.733639 18 C 2.733185 2.503822 3.748918 4.630773 4.182634 19 H 2.472002 3.478857 4.635213 5.588617 4.896948 16 17 18 19 16 C 0.000000 17 H 1.095514 0.000000 18 C 2.793062 3.888340 0.000000 19 H 3.880665 4.975639 1.092774 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 1.871995 0.255320 0.004502 2 8 0 0.779730 -0.237300 -0.843124 3 8 0 3.012182 0.569069 -0.824097 4 6 0 -0.138136 -1.605263 1.175333 5 1 0 0.397524 -2.336117 1.779357 6 6 0 -0.900935 -2.089474 0.027686 7 1 0 -0.913619 -3.157484 -0.166098 8 6 0 -1.569273 0.246577 -0.529070 9 6 0 -2.139108 1.098772 -1.405576 10 1 0 -2.208145 2.168803 -1.246468 11 1 0 -2.560939 0.788664 -2.347685 12 6 0 -0.960254 0.690003 0.747792 13 6 0 -1.257750 1.863496 1.338895 14 1 0 -0.819023 2.196079 2.267022 15 1 0 -1.972037 2.566617 0.940475 16 6 0 -0.025217 -0.266741 1.383245 17 1 0 0.528238 0.120253 2.245843 18 6 0 -1.475219 -1.197046 -0.815213 19 1 0 -1.943856 -1.528033 -1.745257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4203903 0.8594282 0.7829089 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7251178135 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999432 -0.025041 0.021703 -0.006101 Ang= -3.86 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) = 0.340491395237E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-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 -0.005542966 -0.014342971 -0.055732081 2 8 0.020187976 0.006034350 -0.002095588 3 8 0.012220046 0.007911224 0.018225721 4 6 -0.002406625 0.000829018 -0.003004668 5 1 -0.001012453 0.000518542 -0.000601180 6 6 0.001530630 0.005626987 -0.000342397 7 1 0.000128007 0.000073461 0.000278942 8 6 -0.004364596 0.002919811 -0.006901220 9 6 0.003254025 -0.001818509 0.005960560 10 1 0.000308498 -0.002669820 0.000542383 11 1 -0.000262631 -0.000690026 -0.000118570 12 6 0.000268192 0.008689562 0.004271955 13 6 0.002353145 -0.006261044 -0.001451803 14 1 -0.000486068 -0.000638441 -0.000411832 15 1 -0.000240729 -0.000183717 -0.000397044 16 6 -0.017347795 0.000958350 0.036617806 17 1 -0.000180833 -0.000730966 -0.000204583 18 6 -0.009068619 -0.006239369 0.005143252 19 1 0.000662798 0.000013557 0.000220349 ------------------------------------------------------------------- Cartesian Forces: Max 0.055732081 RMS 0.010639414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032290967 RMS 0.004011370 Search for a saddle point. Step number 87 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 65 66 67 68 69 71 86 87 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 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00348 -0.00001 0.00172 0.00878 0.01171 Eigenvalues --- 0.01598 0.01755 0.01964 0.02034 0.02123 Eigenvalues --- 0.02189 0.02653 0.03405 0.03937 0.04459 Eigenvalues --- 0.04549 0.06417 0.07807 0.08469 0.08569 Eigenvalues --- 0.08808 0.09337 0.10187 0.10459 0.10766 Eigenvalues --- 0.10859 0.10940 0.13031 0.15047 0.15912 Eigenvalues --- 0.17782 0.26029 0.26229 0.26837 0.26887 Eigenvalues --- 0.26956 0.27718 0.27930 0.28034 0.35505 Eigenvalues --- 0.36728 0.38571 0.40917 0.46276 0.53116 Eigenvalues --- 0.60471 0.66335 0.75362 0.766571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D9 D10 D11 D2 1 0.54024 -0.38534 -0.37504 -0.37129 0.33923 A3 D5 D3 D4 D41 1 -0.19016 -0.18499 -0.17784 -0.17336 -0.05249 RFO step: Lambda0=2.587852600D-06 Lambda=-1.39629991D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08315931 RMS(Int)= 0.00634025 Iteration 2 RMS(Cart)= 0.01093119 RMS(Int)= 0.00084120 Iteration 3 RMS(Cart)= 0.00180305 RMS(Int)= 0.00041194 Iteration 4 RMS(Cart)= 0.00000129 RMS(Int)= 0.00041193 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041193 Iteration 1 RMS(Cart)= 0.00056394 RMS(Int)= 0.00015630 Iteration 2 RMS(Cart)= 0.00007955 RMS(Int)= 0.00016886 Iteration 3 RMS(Cart)= 0.00001963 RMS(Int)= 0.00017542 Iteration 4 RMS(Cart)= 0.00000488 RMS(Int)= 0.00017723 Iteration 5 RMS(Cart)= 0.00000121 RMS(Int)= 0.00017769 Iteration 6 RMS(Cart)= 0.00000030 RMS(Int)= 0.00017781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77358 -0.00767 0.00000 -0.01378 -0.01398 2.75960 R2 2.72870 -0.00395 0.00000 -0.00335 -0.00335 2.72535 R3 4.54042 0.03229 0.00000 0.00000 -0.00507 4.53534 R4 4.63144 0.01559 0.00000 0.00000 -0.00056 4.63088 R5 2.05792 -0.00121 0.00000 -0.00148 -0.00148 2.05644 R6 2.76017 -0.00491 0.00000 -0.01597 -0.01593 2.74425 R7 2.56865 -0.00362 0.00000 -0.00652 -0.00642 2.56223 R8 2.05134 -0.00009 0.00000 0.00181 0.00181 2.05315 R9 2.56106 -0.00464 0.00000 -0.00761 -0.00765 2.55340 R10 2.54883 -0.00879 0.00000 -0.01144 -0.01144 2.53739 R11 2.80158 0.00177 0.00000 0.01409 0.01402 2.81560 R12 2.78680 -0.00100 0.00000 0.00231 0.00239 2.78919 R13 2.04846 -0.00267 0.00000 -0.00821 -0.00821 2.04025 R14 2.03677 0.00050 0.00000 0.00368 0.00368 2.04045 R15 2.54587 -0.00756 0.00000 -0.01084 -0.01084 2.53503 R16 2.79874 -0.00147 0.00000 -0.00106 -0.00115 2.79759 R17 2.03925 -0.00083 0.00000 -0.00282 -0.00282 2.03643 R18 2.03821 0.00020 0.00000 0.00215 0.00215 2.04036 R19 2.07022 -0.00056 0.00000 -0.00036 -0.00036 2.06986 R20 2.06504 -0.00054 0.00000 -0.00031 -0.00031 2.06473 A1 1.90621 0.00160 0.00000 -0.01807 -0.01821 1.88800 A2 1.23538 -0.00154 0.00000 0.02022 0.02079 1.25617 A3 3.14159 -0.00107 0.00000 -0.04481 -0.04491 3.09668 A4 2.51421 0.00025 0.00000 -0.02456 -0.02544 2.48877 A5 2.06032 -0.00070 0.00000 -0.00292 -0.00279 2.05754 A6 2.13551 0.00019 0.00000 -0.00289 -0.00284 2.13267 A7 2.08291 0.00051 0.00000 0.00545 0.00527 2.08818 A8 2.06295 -0.00079 0.00000 -0.00169 -0.00156 2.06139 A9 2.08482 0.00126 0.00000 0.00168 0.00133 2.08615 A10 2.13163 -0.00042 0.00000 0.00103 0.00119 2.13282 A11 2.14632 0.00078 0.00000 -0.00144 -0.00074 2.14557 A12 2.11690 -0.00027 0.00000 -0.00895 -0.00825 2.10865 A13 2.01940 -0.00050 0.00000 0.01126 0.00952 2.02893 A14 2.15941 -0.00046 0.00000 -0.00085 -0.00085 2.15856 A15 2.15507 -0.00032 0.00000 -0.00240 -0.00240 2.15267 A16 1.96859 0.00078 0.00000 0.00328 0.00328 1.97187 A17 2.15042 0.00151 0.00000 0.00536 0.00632 2.15674 A18 2.02158 -0.00163 0.00000 -0.00359 -0.00561 2.01597 A19 2.11047 0.00011 0.00000 -0.00122 -0.00026 2.11021 A20 2.16041 -0.00005 0.00000 0.00149 0.00149 2.16190 A21 2.15556 -0.00044 0.00000 -0.00258 -0.00258 2.15297 A22 1.96713 0.00049 0.00000 0.00107 0.00107 1.96820 A23 1.76378 -0.00183 0.00000 -0.00058 -0.00024 1.76354 A24 1.68298 -0.00113 0.00000 -0.03055 -0.03037 1.65261 A25 1.54695 0.00202 0.00000 0.01405 0.01397 1.56092 A26 2.11538 0.00077 0.00000 0.01493 0.01416 2.12954 A27 2.10629 -0.00015 0.00000 -0.01526 -0.01527 2.09102 A28 2.01373 -0.00028 0.00000 0.00573 0.00636 2.02009 A29 1.44554 0.00125 0.00000 0.00529 0.00535 1.45089 A30 1.24248 0.00226 0.00000 0.02527 0.02450 1.26698 A31 2.09843 -0.00291 0.00000 -0.01895 -0.01849 2.07994 A32 2.15431 -0.00016 0.00000 -0.00215 -0.00313 2.15119 A33 2.10785 0.00021 0.00000 -0.00100 -0.00089 2.10696 A34 2.02005 -0.00010 0.00000 0.00241 0.00314 2.02318 D1 3.04344 0.00107 0.00000 0.02456 0.02446 3.06790 D2 -0.09816 -0.00006 0.00000 -0.02281 -0.02271 -0.12086 D3 1.10342 -0.00108 0.00000 0.00671 0.00727 1.11069 D4 -1.05360 -0.00105 0.00000 0.00059 0.00159 -1.05201 D5 -3.06749 -0.00096 0.00000 -0.00595 -0.00535 -3.07284 D6 2.72227 -0.00005 0.00000 0.02412 0.02396 2.74623 D7 0.56525 -0.00002 0.00000 0.01800 0.01828 0.58354 D8 -1.44864 0.00007 0.00000 0.01146 0.01134 -1.43730 D9 -0.92101 0.00144 0.00000 0.02646 0.02619 -0.89482 D10 1.33075 -0.00041 0.00000 0.01008 0.00964 1.34039 D11 -3.04268 0.00105 0.00000 0.02842 0.02785 -3.01484 D12 0.01528 0.00119 0.00000 -0.01051 -0.01078 0.00450 D13 -3.03496 0.00059 0.00000 -0.02294 -0.02334 -3.05830 D14 3.05810 0.00107 0.00000 -0.01462 -0.01481 3.04329 D15 0.00786 0.00047 0.00000 -0.02706 -0.02737 -0.01951 D16 1.53830 0.00195 0.00000 0.02120 0.02099 1.55929 D17 -2.91964 -0.00039 0.00000 -0.01119 -0.01142 -2.93106 D18 -0.12031 0.00071 0.00000 0.00864 0.00843 -0.11188 D19 -1.50008 0.00213 0.00000 0.02547 0.02517 -1.47491 D20 0.32517 -0.00022 0.00000 -0.00691 -0.00724 0.31793 D21 3.12450 0.00089 0.00000 0.01292 0.01261 3.13711 D22 0.89571 0.00349 0.00000 0.02379 0.02330 0.91900 D23 -0.18289 -0.00055 0.00000 -0.01438 -0.01404 -0.19693 D24 3.00825 0.00087 0.00000 0.00443 0.00457 3.01282 D25 -2.15081 0.00287 0.00000 0.01099 0.01036 -2.14045 D26 3.05378 -0.00116 0.00000 -0.02718 -0.02698 3.02680 D27 -0.03826 0.00025 0.00000 -0.00837 -0.00837 -0.04663 D28 -0.01149 0.00027 0.00000 0.00960 0.00939 -0.00209 D29 3.11244 0.00038 0.00000 0.01183 0.01162 3.12407 D30 -3.11525 -0.00026 0.00000 -0.01947 -0.01926 -3.13451 D31 0.00868 -0.00015 0.00000 -0.01724 -0.01703 -0.00835 D32 0.36112 -0.00150 0.00000 -0.16316 -0.16304 0.19808 D33 -2.82082 -0.00170 0.00000 -0.14764 -0.14732 -2.96814 D34 -2.81635 -0.00099 0.00000 -0.13598 -0.13596 -2.95230 D35 0.28490 -0.00119 0.00000 -0.12047 -0.12023 0.16466 D36 1.95255 -0.00258 0.00000 0.08510 0.08572 2.03827 D37 3.13026 0.00116 0.00000 0.11530 0.11536 -3.03756 D38 -0.05860 -0.00018 0.00000 0.09727 0.09748 0.03888 D39 -1.15383 -0.00310 0.00000 0.05826 0.05909 -1.09474 D40 0.02388 0.00064 0.00000 0.08846 0.08873 0.11262 D41 3.11821 -0.00070 0.00000 0.07044 0.07085 -3.09412 D42 -3.13979 -0.00033 0.00000 -0.00715 -0.00705 3.13634 D43 0.01700 -0.00017 0.00000 -0.00515 -0.00505 0.01195 D44 0.04414 -0.00008 0.00000 -0.02338 -0.02348 0.02066 D45 -3.08226 0.00008 0.00000 -0.02139 -0.02148 -3.10374 D46 1.39817 -0.00171 0.00000 0.06981 0.06966 1.46783 D47 -0.47090 0.00102 0.00000 0.08638 0.08630 -0.38460 D48 2.99586 -0.00004 0.00000 0.07159 0.07131 3.06717 D49 -1.78277 -0.00187 0.00000 0.08511 0.08509 -1.69767 D50 2.63134 0.00086 0.00000 0.10168 0.10174 2.73308 D51 -0.18508 -0.00020 0.00000 0.08688 0.08675 -0.09834 Item Value Threshold Converged? Maximum Force 0.008794 0.000450 NO RMS Force 0.001817 0.000300 NO Maximum Displacement 0.286182 0.001800 NO RMS Displacement 0.084611 0.001200 NO Predicted change in Energy=-6.430020D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.935799 0.102350 -0.242654 2 8 0 0.730014 -0.409237 -0.888318 3 8 0 2.956765 0.251713 -1.250247 4 6 0 -0.015021 -1.380360 1.442846 5 1 0 0.535617 -2.048219 2.102379 6 6 0 -0.920834 -1.975109 0.476075 7 1 0 -1.011050 -3.057681 0.457668 8 6 0 -1.556867 0.288553 -0.338010 9 6 0 -2.292523 1.022084 -1.188692 10 1 0 -2.328594 2.101005 -1.172099 11 1 0 -2.899981 0.591973 -1.970920 12 6 0 -0.704743 0.892630 0.724501 13 6 0 -0.759277 2.187015 1.072583 14 1 0 -0.148646 2.627862 1.843348 15 1 0 -1.434279 2.896243 0.617450 16 6 0 0.209017 -0.043360 1.417766 17 1 0 0.888450 0.408636 2.148382 18 6 0 -1.547519 -1.184932 -0.423167 19 1 0 -2.137693 -1.620268 -1.233087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.460315 0.000000 3 O 1.442195 2.350801 0.000000 4 C 2.974061 2.632960 4.329887 0.000000 5 H 3.476297 3.415893 4.731992 1.088221 0.000000 6 C 3.604547 2.653078 4.793193 1.452194 2.184367 7 H 4.377233 3.443434 5.441748 2.185419 2.473109 8 C 3.498926 2.453483 4.605041 2.886868 3.974229 9 C 4.429403 3.357773 5.305873 4.228917 5.315665 10 H 4.800369 3.966981 5.600090 4.930563 6.011820 11 H 5.158624 3.918075 5.910720 4.885374 5.946908 12 C 2.921026 2.520827 4.209162 2.481575 3.476440 13 C 3.652275 3.578218 4.790605 3.662946 4.546915 14 H 3.882593 4.178279 4.985980 4.030397 4.732975 15 H 4.461283 4.228204 5.455557 4.580928 5.525687 16 C 2.400000 2.392348 3.841286 1.355873 2.143554 17 H 2.628270 3.148899 3.981612 2.124746 2.482488 18 C 3.717954 2.450556 4.799644 2.422549 3.385721 19 H 4.532297 3.131966 5.427533 3.424019 4.295936 6 7 8 9 10 6 C 0.000000 7 H 1.086481 0.000000 8 C 2.488260 3.482572 0.000000 9 C 3.692715 4.582266 1.342727 0.000000 10 H 4.616597 5.568133 2.139217 1.079652 0.000000 11 H 4.061369 4.773476 2.135980 1.079759 1.800493 12 C 2.886578 3.971144 1.489951 2.489601 2.773834 13 C 4.207754 5.286620 2.496013 2.970063 2.740211 14 H 4.863440 5.915171 3.494821 4.045738 3.758014 15 H 4.900376 5.971086 2.779925 2.740658 2.152833 16 C 2.427962 3.390647 2.512223 3.766497 4.212502 17 H 3.428171 4.299066 3.489433 4.650911 4.923320 18 C 1.351203 2.137956 1.475974 2.451934 3.459532 19 H 2.127885 2.488801 2.186806 2.647257 3.726666 11 12 13 14 15 11 H 0.000000 12 C 3.489234 0.000000 13 C 4.048417 1.341480 0.000000 14 H 5.124775 2.138245 1.077633 0.000000 15 H 3.762659 2.134982 1.079713 1.796581 0.000000 16 C 4.642489 1.480423 2.455874 2.728456 3.461531 17 H 5.599506 2.190879 2.652353 2.468517 3.731891 18 C 2.716999 2.518666 3.772085 4.650950 4.213277 19 H 2.453465 3.492872 4.659566 5.609578 4.931344 16 17 18 19 16 C 0.000000 17 H 1.095321 0.000000 18 C 2.788842 3.884105 0.000000 19 H 3.875656 4.970747 1.092608 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 1.870182 0.210780 -0.029454 2 8 0 0.771062 -0.255015 -0.870579 3 8 0 2.978629 0.552861 -0.886339 4 6 0 -0.149770 -1.590748 1.203154 5 1 0 0.369688 -2.322330 1.818926 6 6 0 -0.912853 -2.077895 0.067698 7 1 0 -0.934264 -3.149020 -0.113058 8 6 0 -1.598801 0.249311 -0.484596 9 6 0 -2.286230 1.065391 -1.299686 10 1 0 -2.389783 2.127409 -1.135244 11 1 0 -2.782237 0.727462 -2.197272 12 6 0 -0.899471 0.729172 0.740405 13 6 0 -1.068755 1.954599 1.259287 14 1 0 -0.569072 2.304963 2.147462 15 1 0 -1.735308 2.691381 0.836630 16 6 0 -0.006586 -0.255727 1.391851 17 1 0 0.564864 0.114688 2.249737 18 6 0 -1.490553 -1.193740 -0.775086 19 1 0 -1.966224 -1.531978 -1.698733 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4317048 0.8668630 0.7790997 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9752563028 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999796 0.010323 -0.015917 0.006891 Ang= 2.31 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) = 0.334467233531E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-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 -0.000181978 -0.010089980 -0.053656667 2 8 0.010906224 0.001739797 -0.001589801 3 8 0.016202619 0.008307379 0.017693732 4 6 0.000500021 -0.000924300 -0.000415706 5 1 -0.000369924 0.000026078 0.000286831 6 6 -0.000622166 -0.000042135 0.000055356 7 1 0.000298207 -0.000078350 -0.000307200 8 6 0.000106242 0.000719273 0.000664555 9 6 0.000147511 -0.000178112 0.000372585 10 1 -0.000031037 -0.000044285 -0.000003234 11 1 -0.000025526 -0.000044910 0.000011607 12 6 -0.000582835 -0.001528185 -0.000779671 13 6 0.000150652 -0.000137853 -0.000082039 14 1 0.000029318 0.000056407 0.000103347 15 1 -0.000095571 0.000091234 -0.000016675 16 6 -0.015888576 0.004073350 0.035359527 17 1 -0.000239783 0.000645473 -0.000039540 18 6 -0.010945180 -0.002986215 0.002596396 19 1 0.000641781 0.000395334 -0.000253401 ------------------------------------------------------------------- Cartesian Forces: Max 0.053656667 RMS 0.009744539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032801436 RMS 0.003588454 Search for a saddle point. Step number 88 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 66 67 70 71 72 73 74 75 87 88 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 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01497 0.00155 0.00811 0.00823 0.01170 Eigenvalues --- 0.01581 0.01752 0.01965 0.02022 0.02119 Eigenvalues --- 0.02232 0.02637 0.03536 0.03952 0.04460 Eigenvalues --- 0.04550 0.06437 0.07824 0.08444 0.08569 Eigenvalues --- 0.08764 0.09328 0.10213 0.10454 0.10767 Eigenvalues --- 0.10853 0.10936 0.13058 0.15137 0.15900 Eigenvalues --- 0.17787 0.26044 0.26235 0.26839 0.26886 Eigenvalues --- 0.26958 0.27720 0.27930 0.28034 0.35553 Eigenvalues --- 0.36732 0.38653 0.40896 0.46383 0.53114 Eigenvalues --- 0.60523 0.66336 0.75374 0.766621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D7 D8 A3 D1 1 0.49777 0.49657 0.46576 -0.35165 0.31014 D10 D32 D9 D2 D25 1 0.07588 -0.07585 0.07465 -0.05852 -0.05779 RFO step: Lambda0=3.328429257D-04 Lambda=-2.45164297D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00417626 RMS(Int)= 0.02640403 Iteration 2 RMS(Cart)= 0.00081967 RMS(Int)= 0.02582550 Iteration 3 RMS(Cart)= 0.00078051 RMS(Int)= 0.02527480 Iteration 4 RMS(Cart)= 0.00074432 RMS(Int)= 0.02474983 Iteration 5 RMS(Cart)= 0.00071078 RMS(Int)= 0.02424866 Iteration 6 RMS(Cart)= 0.00067963 RMS(Int)= 0.02376961 Iteration 7 RMS(Cart)= 0.00065063 RMS(Int)= 0.02331114 Iteration 8 RMS(Cart)= 0.00062358 RMS(Int)= 0.02287184 Iteration 9 RMS(Cart)= 0.00059830 RMS(Int)= 0.02245046 Iteration 10 RMS(Cart)= 0.00057464 RMS(Int)= 0.02204585 Iteration 11 RMS(Cart)= 0.00055244 RMS(Int)= 0.02165696 Iteration 12 RMS(Cart)= 0.00053158 RMS(Int)= 0.02128284 Iteration 13 RMS(Cart)= 0.00051196 RMS(Int)= 0.02092261 Iteration 14 RMS(Cart)= 0.00049347 RMS(Int)= 0.02057546 Iteration 15 RMS(Cart)= 0.00047602 RMS(Int)= 0.02024065 Iteration 16 RMS(Cart)= 0.00045954 RMS(Int)= 0.01991749 Iteration 17 RMS(Cart)= 0.00044395 RMS(Int)= 0.01960536 Iteration 18 RMS(Cart)= 0.00042918 RMS(Int)= 0.01930366 Iteration 19 RMS(Cart)= 0.00041517 RMS(Int)= 0.01901185 Iteration 20 RMS(Cart)= 0.00040188 RMS(Int)= 0.01872944 Iteration 21 RMS(Cart)= 0.00038925 RMS(Int)= 0.01845594 Iteration 22 RMS(Cart)= 0.00037723 RMS(Int)= 0.01819092 Iteration 23 RMS(Cart)= 0.00036579 RMS(Int)= 0.01793398 Iteration 24 RMS(Cart)= 0.00035488 RMS(Int)= 0.01768473 Iteration 25 RMS(Cart)= 0.00034448 RMS(Int)= 0.01744282 Iteration 26 RMS(Cart)= 0.00033456 RMS(Int)= 0.01720790 Iteration 27 RMS(Cart)= 0.00032507 RMS(Int)= 0.01697968 Iteration 28 RMS(Cart)= 0.00031600 RMS(Int)= 0.01675784 Iteration 29 RMS(Cart)= 0.00030732 RMS(Int)= 0.01654212 Iteration 30 RMS(Cart)= 0.00029901 RMS(Int)= 0.01633226 Iteration 31 RMS(Cart)= 0.00029104 RMS(Int)= 0.01612801 Iteration 32 RMS(Cart)= 0.00028341 RMS(Int)= 0.01592913 Iteration 33 RMS(Cart)= 0.00027608 RMS(Int)= 0.01573541 Iteration 34 RMS(Cart)= 0.00026904 RMS(Int)= 0.01554665 Iteration 35 RMS(Cart)= 0.00026228 RMS(Int)= 0.01536265 Iteration 36 RMS(Cart)= 0.00025577 RMS(Int)= 0.01518321 Iteration 37 RMS(Cart)= 0.00024952 RMS(Int)= 0.01500818 Iteration 38 RMS(Cart)= 0.00024350 RMS(Int)= 0.01483738 Iteration 39 RMS(Cart)= 0.00023771 RMS(Int)= 0.01467065 Iteration 40 RMS(Cart)= 0.00023212 RMS(Int)= 0.01450785 Iteration 41 RMS(Cart)= 0.00022674 RMS(Int)= 0.01434883 Iteration 42 RMS(Cart)= 0.00022154 RMS(Int)= 0.01419346 Iteration 43 RMS(Cart)= 0.00021653 RMS(Int)= 0.01404161 Iteration 44 RMS(Cart)= 0.00021170 RMS(Int)= 0.01389315 Iteration 45 RMS(Cart)= 0.00020702 RMS(Int)= 0.01374798 Iteration 46 RMS(Cart)= 0.00020251 RMS(Int)= 0.01360597 Iteration 47 RMS(Cart)= 0.00019814 RMS(Int)= 0.01346702 Iteration 48 RMS(Cart)= 0.00019392 RMS(Int)= 0.01333103 Iteration 49 RMS(Cart)= 0.00018983 RMS(Int)= 0.01319791 Iteration 50 RMS(Cart)= 0.00018588 RMS(Int)= 0.01306756 Iteration 51 RMS(Cart)= 0.00018205 RMS(Int)= 0.01293989 Iteration 52 RMS(Cart)= 0.00017834 RMS(Int)= 0.01281482 Iteration 53 RMS(Cart)= 0.00017474 RMS(Int)= 0.01269226 Iteration 54 RMS(Cart)= 0.00017126 RMS(Int)= 0.01257214 Iteration 55 RMS(Cart)= 0.00016788 RMS(Int)= 0.01245438 Iteration 56 RMS(Cart)= 0.00016460 RMS(Int)= 0.01233891 Iteration 57 RMS(Cart)= 0.00016141 RMS(Int)= 0.01222567 Iteration 58 RMS(Cart)= 0.00015832 RMS(Int)= 0.01211458 Iteration 59 RMS(Cart)= 0.00015532 RMS(Int)= 0.01200558 Iteration 60 RMS(Cart)= 0.00015240 RMS(Int)= 0.01189862 Iteration 61 RMS(Cart)= 0.00014956 RMS(Int)= 0.01179362 Iteration 62 RMS(Cart)= 0.00014680 RMS(Int)= 0.01169054 Iteration 63 RMS(Cart)= 0.00014412 RMS(Int)= 0.01158931 Iteration 64 RMS(Cart)= 0.00014151 RMS(Int)= 0.01148989 Iteration 65 RMS(Cart)= 0.00013897 RMS(Int)= 0.01139222 Iteration 66 RMS(Cart)= 0.00013649 RMS(Int)= 0.01129626 Iteration 67 RMS(Cart)= 0.00013408 RMS(Int)= 0.01120195 Iteration 68 RMS(Cart)= 0.00013173 RMS(Int)= 0.01110924 Iteration 69 RMS(Cart)= 0.00012944 RMS(Int)= 0.01101808 Iteration 70 RMS(Cart)= 0.00012720 RMS(Int)= 0.01092843 Iteration 71 RMS(Cart)= 0.00012502 RMS(Int)= 0.01084025 Iteration 72 RMS(Cart)= 0.00012288 RMS(Int)= 0.01075347 Iteration 73 RMS(Cart)= 0.00012080 RMS(Int)= 0.01066804 Iteration 74 RMS(Cart)= 0.00011876 RMS(Int)= 0.01058391 Iteration 75 RMS(Cart)= 0.00011675 RMS(Int)= 0.01050102 Iteration 76 RMS(Cart)= 0.00011479 RMS(Int)= 0.01041927 Iteration 77 RMS(Cart)= 0.00011286 RMS(Int)= 0.01033855 Iteration 78 RMS(Cart)= 0.00011094 RMS(Int)= 0.01025868 Iteration 79 RMS(Cart)= 0.00010904 RMS(Int)= 0.01017935 Iteration 80 RMS(Cart)= 0.00010713 RMS(Int)= 0.01009977 Iteration 81 RMS(Cart)= 0.00010514 RMS(Int)= 0.01001700 Iteration 82 RMS(Cart)= 0.00010285 RMS(Int)= 0.00976773 Iteration 83 RMS(Cart)= 0.00002847 RMS(Int)= 0.52801944 Iteration 84 RMS(Cart)= 0.00086680 RMS(Int)= 0.00888777 Iteration 85 RMS(Cart)= 0.00001442 RMS(Int)= 0.00887802 Iteration 86 RMS(Cart)= 0.00001437 RMS(Int)= 0.00886738 Iteration 87 RMS(Cart)= 0.00001429 RMS(Int)= 0.52943841 Iteration 88 RMS(Cart)= 0.00080432 RMS(Int)= 0.00831166 Iteration 89 RMS(Cart)= 0.00000955 RMS(Int)= 0.00830539 Iteration 90 RMS(Cart)= 0.00000953 RMS(Int)= 0.00829911 Iteration 91 RMS(Cart)= 0.00000951 RMS(Int)= 0.00829281 Iteration 92 RMS(Cart)= 0.00000949 RMS(Int)= 0.00828637 Iteration 93 RMS(Cart)= 0.00000946 RMS(Int)= 0.52989516 Iteration 94 RMS(Cart)= 0.00024343 RMS(Int)= 0.00811677 Iteration 95 RMS(Cart)= 0.00000795 RMS(Int)= 0.00811151 Iteration 96 RMS(Cart)= 0.00000793 RMS(Int)= 0.00810556 Iteration 97 RMS(Cart)= 0.00000788 RMS(Int)= 0.53006444 Iteration 98 RMS(Cart)= 0.00073254 RMS(Int)= 0.00763945 Iteration 99 RMS(Cart)= 0.00000481 RMS(Int)= 0.00763633 Iteration100 RMS(Cart)= 0.00000481 RMS(Int)= 0.00763320 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 1.09D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00375864 RMS(Int)= 0.02377227 Iteration 2 RMS(Cart)= 0.00066675 RMS(Int)= 0.02330199 Iteration 3 RMS(Cart)= 0.00063786 RMS(Int)= 0.02285221 Iteration 4 RMS(Cart)= 0.00061096 RMS(Int)= 0.02242152 Iteration 5 RMS(Cart)= 0.00058588 RMS(Int)= 0.02200862 Iteration 6 RMS(Cart)= 0.00056243 RMS(Int)= 0.02161235 Iteration 7 RMS(Cart)= 0.00054047 RMS(Int)= 0.02123164 Iteration 8 RMS(Cart)= 0.00051987 RMS(Int)= 0.02086552 Iteration 9 RMS(Cart)= 0.00050051 RMS(Int)= 0.02051311 Iteration 10 RMS(Cart)= 0.00048229 RMS(Int)= 0.02017360 Iteration 11 RMS(Cart)= 0.00046512 RMS(Int)= 0.01984625 Iteration 12 RMS(Cart)= 0.00044892 RMS(Int)= 0.01953036 Iteration 13 RMS(Cart)= 0.00043360 RMS(Int)= 0.01922531 Iteration 14 RMS(Cart)= 0.00041910 RMS(Int)= 0.01893050 Iteration 15 RMS(Cart)= 0.00040537 RMS(Int)= 0.01864541 Iteration 16 RMS(Cart)= 0.00039234 RMS(Int)= 0.01836952 Iteration 17 RMS(Cart)= 0.00037997 RMS(Int)= 0.01810238 Iteration 18 RMS(Cart)= 0.00036821 RMS(Int)= 0.01784354 Iteration 19 RMS(Cart)= 0.00035702 RMS(Int)= 0.01759261 Iteration 20 RMS(Cart)= 0.00034636 RMS(Int)= 0.01734920 Iteration 21 RMS(Cart)= 0.00033620 RMS(Int)= 0.01711297 Iteration 22 RMS(Cart)= 0.00032650 RMS(Int)= 0.01688358 Iteration 23 RMS(Cart)= 0.00031724 RMS(Int)= 0.01666073 Iteration 24 RMS(Cart)= 0.00030839 RMS(Int)= 0.01644412 Iteration 25 RMS(Cart)= 0.00029993 RMS(Int)= 0.01623348 Iteration 26 RMS(Cart)= 0.00029182 RMS(Int)= 0.01602856 Iteration 27 RMS(Cart)= 0.00028406 RMS(Int)= 0.01582911 Iteration 28 RMS(Cart)= 0.00027662 RMS(Int)= 0.01563491 Iteration 29 RMS(Cart)= 0.00026948 RMS(Int)= 0.01544574 Iteration 30 RMS(Cart)= 0.00026262 RMS(Int)= 0.01526141 Iteration 31 RMS(Cart)= 0.00025604 RMS(Int)= 0.01508171 Iteration 32 RMS(Cart)= 0.00024971 RMS(Int)= 0.01490647 Iteration 33 RMS(Cart)= 0.00024363 RMS(Int)= 0.01473552 Iteration 34 RMS(Cart)= 0.00023777 RMS(Int)= 0.01456869 Iteration 35 RMS(Cart)= 0.00023213 RMS(Int)= 0.01440584 Iteration 36 RMS(Cart)= 0.00022670 RMS(Int)= 0.01424681 Iteration 37 RMS(Cart)= 0.00022147 RMS(Int)= 0.01409146 Iteration 38 RMS(Cart)= 0.00021642 RMS(Int)= 0.01393967 Iteration 39 RMS(Cart)= 0.00021155 RMS(Int)= 0.01379130 Iteration 40 RMS(Cart)= 0.00020684 RMS(Int)= 0.01364625 Iteration 41 RMS(Cart)= 0.00020230 RMS(Int)= 0.01350439 Iteration 42 RMS(Cart)= 0.00019792 RMS(Int)= 0.01336561 Iteration 43 RMS(Cart)= 0.00019368 RMS(Int)= 0.01322982 Iteration 44 RMS(Cart)= 0.00018958 RMS(Int)= 0.01309691 Iteration 45 RMS(Cart)= 0.00018561 RMS(Int)= 0.01296679 Iteration 46 RMS(Cart)= 0.00018177 RMS(Int)= 0.01283938 Iteration 47 RMS(Cart)= 0.00017806 RMS(Int)= 0.01271457 Iteration 48 RMS(Cart)= 0.00017446 RMS(Int)= 0.01259230 Iteration 49 RMS(Cart)= 0.00017097 RMS(Int)= 0.01247247 Iteration 50 RMS(Cart)= 0.00016759 RMS(Int)= 0.01235503 Iteration 51 RMS(Cart)= 0.00016431 RMS(Int)= 0.01223989 Iteration 52 RMS(Cart)= 0.00016113 RMS(Int)= 0.01212698 Iteration 53 RMS(Cart)= 0.00015804 RMS(Int)= 0.01201624 Iteration 54 RMS(Cart)= 0.00015505 RMS(Int)= 0.01190760 Iteration 55 RMS(Cart)= 0.00015214 RMS(Int)= 0.01180101 Iteration 56 RMS(Cart)= 0.00014932 RMS(Int)= 0.01169640 Iteration 57 RMS(Cart)= 0.00014657 RMS(Int)= 0.01159372 Iteration 58 RMS(Cart)= 0.00014391 RMS(Int)= 0.01149291 Iteration 59 RMS(Cart)= 0.00014131 RMS(Int)= 0.01139392 Iteration 60 RMS(Cart)= 0.00013879 RMS(Int)= 0.01129671 Iteration 61 RMS(Cart)= 0.00013634 RMS(Int)= 0.01120121 Iteration 62 RMS(Cart)= 0.00013395 RMS(Int)= 0.01110739 Iteration 63 RMS(Cart)= 0.00013163 RMS(Int)= 0.01101519 Iteration 64 RMS(Cart)= 0.00012937 RMS(Int)= 0.01092459 Iteration 65 RMS(Cart)= 0.00012717 RMS(Int)= 0.01083552 Iteration 66 RMS(Cart)= 0.00012503 RMS(Int)= 0.01074797 Iteration 67 RMS(Cart)= 0.00012294 RMS(Int)= 0.01066187 Iteration 68 RMS(Cart)= 0.00012090 RMS(Int)= 0.01057721 Iteration 69 RMS(Cart)= 0.00011892 RMS(Int)= 0.01049394 Iteration 70 RMS(Cart)= 0.00011698 RMS(Int)= 0.01041202 Iteration 71 RMS(Cart)= 0.00011510 RMS(Int)= 0.01033143 Iteration 72 RMS(Cart)= 0.00011326 RMS(Int)= 0.01025213 Iteration 73 RMS(Cart)= 0.00011146 RMS(Int)= 0.01017408 Iteration 74 RMS(Cart)= 0.00010971 RMS(Int)= 0.01009727 Iteration 75 RMS(Cart)= 0.00010800 RMS(Int)= 0.01002165 Iteration 76 RMS(Cart)= 0.00010633 RMS(Int)= 0.00994720 Iteration 77 RMS(Cart)= 0.00010470 RMS(Int)= 0.00987390 Iteration 78 RMS(Cart)= 0.00010311 RMS(Int)= 0.00980171 Iteration 79 RMS(Cart)= 0.00010155 RMS(Int)= 0.00973061 Iteration 80 RMS(Cart)= 0.00010003 RMS(Int)= 0.00966058 Iteration 81 RMS(Cart)= 0.00009855 RMS(Int)= 0.00959158 Iteration 82 RMS(Cart)= 0.00009709 RMS(Int)= 0.00952360 Iteration 83 RMS(Cart)= 0.00009567 RMS(Int)= 0.00945662 Iteration 84 RMS(Cart)= 0.00009429 RMS(Int)= 0.00939061 Iteration 85 RMS(Cart)= 0.00009293 RMS(Int)= 0.00932554 Iteration 86 RMS(Cart)= 0.00009160 RMS(Int)= 0.00926141 Iteration 87 RMS(Cart)= 0.00009030 RMS(Int)= 0.00919818 Iteration 88 RMS(Cart)= 0.00008903 RMS(Int)= 0.00913585 Iteration 89 RMS(Cart)= 0.00008779 RMS(Int)= 0.00907438 Iteration 90 RMS(Cart)= 0.00008657 RMS(Int)= 0.00901377 Iteration 91 RMS(Cart)= 0.00008538 RMS(Int)= 0.00895399 Iteration 92 RMS(Cart)= 0.00008421 RMS(Int)= 0.00889502 Iteration 93 RMS(Cart)= 0.00008306 RMS(Int)= 0.00883686 Iteration 94 RMS(Cart)= 0.00008194 RMS(Int)= 0.00877947 Iteration 95 RMS(Cart)= 0.00008085 RMS(Int)= 0.00872285 Iteration 96 RMS(Cart)= 0.00007977 RMS(Int)= 0.00866699 Iteration 97 RMS(Cart)= 0.00007871 RMS(Int)= 0.00861186 Iteration 98 RMS(Cart)= 0.00007768 RMS(Int)= 0.00855744 Iteration 99 RMS(Cart)= 0.00007667 RMS(Int)= 0.00850374 Iteration100 RMS(Cart)= 0.00007567 RMS(Int)= 0.00845072 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 9.23D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00334101 RMS(Int)= 0.02113834 Iteration 2 RMS(Cart)= 0.00053682 RMS(Int)= 0.02075988 Iteration 3 RMS(Cart)= 0.00051540 RMS(Int)= 0.02039662 Iteration 4 RMS(Cart)= 0.00049535 RMS(Int)= 0.02004755 Iteration 5 RMS(Cart)= 0.00047657 RMS(Int)= 0.01971180 Iteration 6 RMS(Cart)= 0.00045893 RMS(Int)= 0.01938853 Iteration 7 RMS(Cart)= 0.00044235 RMS(Int)= 0.01907701 Iteration 8 RMS(Cart)= 0.00042673 RMS(Int)= 0.01877654 Iteration 9 RMS(Cart)= 0.00041199 RMS(Int)= 0.01848650 Iteration 10 RMS(Cart)= 0.00039807 RMS(Int)= 0.01820631 Iteration 11 RMS(Cart)= 0.00038490 RMS(Int)= 0.01793543 Iteration 12 RMS(Cart)= 0.00037243 RMS(Int)= 0.01767337 Iteration 13 RMS(Cart)= 0.00036060 RMS(Int)= 0.01741967 Iteration 14 RMS(Cart)= 0.00034938 RMS(Int)= 0.01717391 Iteration 15 RMS(Cart)= 0.00033871 RMS(Int)= 0.01693568 Iteration 16 RMS(Cart)= 0.00032855 RMS(Int)= 0.01670463 Iteration 17 RMS(Cart)= 0.00031888 RMS(Int)= 0.01648041 Iteration 18 RMS(Cart)= 0.00030966 RMS(Int)= 0.01626270 Iteration 19 RMS(Cart)= 0.00030087 RMS(Int)= 0.01605120 Iteration 20 RMS(Cart)= 0.00029247 RMS(Int)= 0.01584563 Iteration 21 RMS(Cart)= 0.00028444 RMS(Int)= 0.01564572 Iteration 22 RMS(Cart)= 0.00027675 RMS(Int)= 0.01545124 Iteration 23 RMS(Cart)= 0.00026940 RMS(Int)= 0.01526195 Iteration 24 RMS(Cart)= 0.00026235 RMS(Int)= 0.01507763 Iteration 25 RMS(Cart)= 0.00025560 RMS(Int)= 0.01489807 Iteration 26 RMS(Cart)= 0.00024911 RMS(Int)= 0.01472309 Iteration 27 RMS(Cart)= 0.00024289 RMS(Int)= 0.01455250 Iteration 28 RMS(Cart)= 0.00023691 RMS(Int)= 0.01438612 Iteration 29 RMS(Cart)= 0.00023116 RMS(Int)= 0.01422379 Iteration 30 RMS(Cart)= 0.00022563 RMS(Int)= 0.01406537 Iteration 31 RMS(Cart)= 0.00022031 RMS(Int)= 0.01391069 Iteration 32 RMS(Cart)= 0.00021518 RMS(Int)= 0.01375963 Iteration 33 RMS(Cart)= 0.00021024 RMS(Int)= 0.01361204 Iteration 34 RMS(Cart)= 0.00020548 RMS(Int)= 0.01346782 Iteration 35 RMS(Cart)= 0.00020088 RMS(Int)= 0.01332682 Iteration 36 RMS(Cart)= 0.00019645 RMS(Int)= 0.01318896 Iteration 37 RMS(Cart)= 0.00019217 RMS(Int)= 0.01305410 Iteration 38 RMS(Cart)= 0.00018803 RMS(Int)= 0.01292216 Iteration 39 RMS(Cart)= 0.00018404 RMS(Int)= 0.01279303 Iteration 40 RMS(Cart)= 0.00018017 RMS(Int)= 0.01266663 Iteration 41 RMS(Cart)= 0.00017643 RMS(Int)= 0.01254285 Iteration 42 RMS(Cart)= 0.00017281 RMS(Int)= 0.01242162 Iteration 43 RMS(Cart)= 0.00016931 RMS(Int)= 0.01230286 Iteration 44 RMS(Cart)= 0.00016592 RMS(Int)= 0.01218648 Iteration 45 RMS(Cart)= 0.00016263 RMS(Int)= 0.01207242 Iteration 46 RMS(Cart)= 0.00015945 RMS(Int)= 0.01196060 Iteration 47 RMS(Cart)= 0.00015636 RMS(Int)= 0.01185095 Iteration 48 RMS(Cart)= 0.00015336 RMS(Int)= 0.01174341 Iteration 49 RMS(Cart)= 0.00015045 RMS(Int)= 0.01163791 Iteration 50 RMS(Cart)= 0.00014763 RMS(Int)= 0.01153440 Iteration 51 RMS(Cart)= 0.00014489 RMS(Int)= 0.01143281 Iteration 52 RMS(Cart)= 0.00014223 RMS(Int)= 0.01133310 Iteration 53 RMS(Cart)= 0.00013965 RMS(Int)= 0.01123520 Iteration 54 RMS(Cart)= 0.00013713 RMS(Int)= 0.01113908 Iteration 55 RMS(Cart)= 0.00013469 RMS(Int)= 0.01104467 Iteration 56 RMS(Cart)= 0.00013231 RMS(Int)= 0.01095192 Iteration 57 RMS(Cart)= 0.00013000 RMS(Int)= 0.01086081 Iteration 58 RMS(Cart)= 0.00012775 RMS(Int)= 0.01077127 Iteration 59 RMS(Cart)= 0.00012557 RMS(Int)= 0.01068328 Iteration 60 RMS(Cart)= 0.00012343 RMS(Int)= 0.01059678 Iteration 61 RMS(Cart)= 0.00012136 RMS(Int)= 0.01051173 Iteration 62 RMS(Cart)= 0.00011934 RMS(Int)= 0.01042811 Iteration 63 RMS(Cart)= 0.00011737 RMS(Int)= 0.01034588 Iteration 64 RMS(Cart)= 0.00011545 RMS(Int)= 0.01026499 Iteration 65 RMS(Cart)= 0.00011358 RMS(Int)= 0.01018541 Iteration 66 RMS(Cart)= 0.00011175 RMS(Int)= 0.01010712 Iteration 67 RMS(Cart)= 0.00010997 RMS(Int)= 0.01003008 Iteration 68 RMS(Cart)= 0.00010824 RMS(Int)= 0.00995425 Iteration 69 RMS(Cart)= 0.00010654 RMS(Int)= 0.00987962 Iteration 70 RMS(Cart)= 0.00010489 RMS(Int)= 0.00980615 Iteration 71 RMS(Cart)= 0.00010328 RMS(Int)= 0.00973381 Iteration 72 RMS(Cart)= 0.00010170 RMS(Int)= 0.00966257 Iteration 73 RMS(Cart)= 0.00010016 RMS(Int)= 0.00959242 Iteration 74 RMS(Cart)= 0.00009866 RMS(Int)= 0.00952332 Iteration 75 RMS(Cart)= 0.00009719 RMS(Int)= 0.00945526 Iteration 76 RMS(Cart)= 0.00009576 RMS(Int)= 0.00938820 Iteration 77 RMS(Cart)= 0.00009436 RMS(Int)= 0.00932212 Iteration 78 RMS(Cart)= 0.00009299 RMS(Int)= 0.00925701 Iteration 79 RMS(Cart)= 0.00009165 RMS(Int)= 0.00919283 Iteration 80 RMS(Cart)= 0.00009034 RMS(Int)= 0.00912958 Iteration 81 RMS(Cart)= 0.00008905 RMS(Int)= 0.00906723 Iteration 82 RMS(Cart)= 0.00008780 RMS(Int)= 0.00900575 Iteration 83 RMS(Cart)= 0.00008657 RMS(Int)= 0.00894514 Iteration 84 RMS(Cart)= 0.00008537 RMS(Int)= 0.00888537 Iteration 85 RMS(Cart)= 0.00008420 RMS(Int)= 0.00882642 Iteration 86 RMS(Cart)= 0.00008305 RMS(Int)= 0.00876829 Iteration 87 RMS(Cart)= 0.00008192 RMS(Int)= 0.00871094 Iteration 88 RMS(Cart)= 0.00008082 RMS(Int)= 0.00865436 Iteration 89 RMS(Cart)= 0.00007974 RMS(Int)= 0.00859855 Iteration 90 RMS(Cart)= 0.00007868 RMS(Int)= 0.00854347 Iteration 91 RMS(Cart)= 0.00007764 RMS(Int)= 0.00848913 Iteration 92 RMS(Cart)= 0.00007663 RMS(Int)= 0.00843549 Iteration 93 RMS(Cart)= 0.00007563 RMS(Int)= 0.00838256 Iteration 94 RMS(Cart)= 0.00007466 RMS(Int)= 0.00833030 Iteration 95 RMS(Cart)= 0.00007370 RMS(Int)= 0.00827872 Iteration 96 RMS(Cart)= 0.00007276 RMS(Int)= 0.00822780 Iteration 97 RMS(Cart)= 0.00007184 RMS(Int)= 0.00817752 Iteration 98 RMS(Cart)= 0.00007094 RMS(Int)= 0.00812788 Iteration 99 RMS(Cart)= 0.00007006 RMS(Int)= 0.00807885 Iteration100 RMS(Cart)= 0.00006919 RMS(Int)= 0.00803043 New curvilinear step not converged. ITry= 3 IFail=1 DXMaxC= 7.94D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00292338 RMS(Int)= 0.01850235 Iteration 2 RMS(Cart)= 0.00046889 RMS(Int)= 0.01817180 Iteration 3 RMS(Cart)= 0.00044837 RMS(Int)= 0.01785579 Iteration 4 RMS(Cart)= 0.00042936 RMS(Int)= 0.01755325 Iteration 5 RMS(Cart)= 0.00041169 RMS(Int)= 0.01726321 Iteration 6 RMS(Cart)= 0.00039523 RMS(Int)= 0.01698482 Iteration 7 RMS(Cart)= 0.00037988 RMS(Int)= 0.01671728 Iteration 8 RMS(Cart)= 0.00036552 RMS(Int)= 0.01645991 Iteration 9 RMS(Cart)= 0.00035207 RMS(Int)= 0.01621204 Iteration 10 RMS(Cart)= 0.00033945 RMS(Int)= 0.01597310 Iteration 11 RMS(Cart)= 0.00032758 RMS(Int)= 0.01574255 Iteration 12 RMS(Cart)= 0.00031641 RMS(Int)= 0.01551989 Iteration 13 RMS(Cart)= 0.00030587 RMS(Int)= 0.01530468 Iteration 14 RMS(Cart)= 0.00029591 RMS(Int)= 0.01509651 Iteration 15 RMS(Cart)= 0.00028650 RMS(Int)= 0.01489498 Iteration 16 RMS(Cart)= 0.00027758 RMS(Int)= 0.01469975 Iteration 17 RMS(Cart)= 0.00026912 RMS(Int)= 0.01451049 Iteration 18 RMS(Cart)= 0.00026109 RMS(Int)= 0.01432690 Iteration 19 RMS(Cart)= 0.00025346 RMS(Int)= 0.01414869 Iteration 20 RMS(Cart)= 0.00024620 RMS(Int)= 0.01397561 Iteration 21 RMS(Cart)= 0.00023928 RMS(Int)= 0.01380741 Iteration 22 RMS(Cart)= 0.00023268 RMS(Int)= 0.01364387 Iteration 23 RMS(Cart)= 0.00022638 RMS(Int)= 0.01348477 Iteration 24 RMS(Cart)= 0.00022036 RMS(Int)= 0.01332991 Iteration 25 RMS(Cart)= 0.00021461 RMS(Int)= 0.01317911 Iteration 26 RMS(Cart)= 0.00020910 RMS(Int)= 0.01303219 Iteration 27 RMS(Cart)= 0.00020383 RMS(Int)= 0.01288899 Iteration 28 RMS(Cart)= 0.00019877 RMS(Int)= 0.01274935 Iteration 29 RMS(Cart)= 0.00019392 RMS(Int)= 0.01261313 Iteration 30 RMS(Cart)= 0.00018926 RMS(Int)= 0.01248019 Iteration 31 RMS(Cart)= 0.00018479 RMS(Int)= 0.01235041 Iteration 32 RMS(Cart)= 0.00018049 RMS(Int)= 0.01222365 Iteration 33 RMS(Cart)= 0.00017635 RMS(Int)= 0.01209981 Iteration 34 RMS(Cart)= 0.00017237 RMS(Int)= 0.01197878 Iteration 35 RMS(Cart)= 0.00016853 RMS(Int)= 0.01186045 Iteration 36 RMS(Cart)= 0.00016483 RMS(Int)= 0.01174472 Iteration 37 RMS(Cart)= 0.00016127 RMS(Int)= 0.01163151 Iteration 38 RMS(Cart)= 0.00015782 RMS(Int)= 0.01152072 Iteration 39 RMS(Cart)= 0.00015450 RMS(Int)= 0.01141226 Iteration 40 RMS(Cart)= 0.00015129 RMS(Int)= 0.01130607 Iteration 41 RMS(Cart)= 0.00014819 RMS(Int)= 0.01120206 Iteration 42 RMS(Cart)= 0.00014519 RMS(Int)= 0.01110016 Iteration 43 RMS(Cart)= 0.00014229 RMS(Int)= 0.01100030 Iteration 44 RMS(Cart)= 0.00013949 RMS(Int)= 0.01090241 Iteration 45 RMS(Cart)= 0.00013677 RMS(Int)= 0.01080644 Iteration 46 RMS(Cart)= 0.00013414 RMS(Int)= 0.01071232 Iteration 47 RMS(Cart)= 0.00013159 RMS(Int)= 0.01061999 Iteration 48 RMS(Cart)= 0.00012911 RMS(Int)= 0.01052941 Iteration 49 RMS(Cart)= 0.00012671 RMS(Int)= 0.01044051 Iteration 50 RMS(Cart)= 0.00012439 RMS(Int)= 0.01035325 Iteration 51 RMS(Cart)= 0.00012213 RMS(Int)= 0.01026758 Iteration 52 RMS(Cart)= 0.00011994 RMS(Int)= 0.01018344 Iteration 53 RMS(Cart)= 0.00011781 RMS(Int)= 0.01010081 Iteration 54 RMS(Cart)= 0.00011574 RMS(Int)= 0.01001963 Iteration 55 RMS(Cart)= 0.00011373 RMS(Int)= 0.00993987 Iteration 56 RMS(Cart)= 0.00011177 RMS(Int)= 0.00986148 Iteration 57 RMS(Cart)= 0.00010987 RMS(Int)= 0.00978443 Iteration 58 RMS(Cart)= 0.00010802 RMS(Int)= 0.00970868 Iteration 59 RMS(Cart)= 0.00010622 RMS(Int)= 0.00963419 Iteration 60 RMS(Cart)= 0.00010447 RMS(Int)= 0.00956094 Iteration 61 RMS(Cart)= 0.00010276 RMS(Int)= 0.00948889 Iteration 62 RMS(Cart)= 0.00010110 RMS(Int)= 0.00941800 Iteration 63 RMS(Cart)= 0.00009948 RMS(Int)= 0.00934826 Iteration 64 RMS(Cart)= 0.00009790 RMS(Int)= 0.00927962 Iteration 65 RMS(Cart)= 0.00009636 RMS(Int)= 0.00921206 Iteration 66 RMS(Cart)= 0.00009486 RMS(Int)= 0.00914556 Iteration 67 RMS(Cart)= 0.00009339 RMS(Int)= 0.00908009 Iteration 68 RMS(Cart)= 0.00009197 RMS(Int)= 0.00901562 Iteration 69 RMS(Cart)= 0.00009057 RMS(Int)= 0.00895213 Iteration 70 RMS(Cart)= 0.00008921 RMS(Int)= 0.00888960 Iteration 71 RMS(Cart)= 0.00008789 RMS(Int)= 0.00882799 Iteration 72 RMS(Cart)= 0.00008659 RMS(Int)= 0.00876730 Iteration 73 RMS(Cart)= 0.00008532 RMS(Int)= 0.00870750 Iteration 74 RMS(Cart)= 0.00008409 RMS(Int)= 0.00864857 Iteration 75 RMS(Cart)= 0.00008288 RMS(Int)= 0.00859048 Iteration 76 RMS(Cart)= 0.00008170 RMS(Int)= 0.00853323 Iteration 77 RMS(Cart)= 0.00008054 RMS(Int)= 0.00847678 Iteration 78 RMS(Cart)= 0.00007941 RMS(Int)= 0.00842113 Iteration 79 RMS(Cart)= 0.00007831 RMS(Int)= 0.00836626 Iteration 80 RMS(Cart)= 0.00007723 RMS(Int)= 0.00831214 Iteration 81 RMS(Cart)= 0.00007617 RMS(Int)= 0.00825877 Iteration 82 RMS(Cart)= 0.00007514 RMS(Int)= 0.00820612 Iteration 83 RMS(Cart)= 0.00007413 RMS(Int)= 0.00815418 Iteration 84 RMS(Cart)= 0.00007314 RMS(Int)= 0.00810294 Iteration 85 RMS(Cart)= 0.00007217 RMS(Int)= 0.00805238 Iteration 86 RMS(Cart)= 0.00007122 RMS(Int)= 0.00800249 Iteration 87 RMS(Cart)= 0.00007029 RMS(Int)= 0.00795324 Iteration 88 RMS(Cart)= 0.00006937 RMS(Int)= 0.00790464 Iteration 89 RMS(Cart)= 0.00006848 RMS(Int)= 0.00785667 Iteration 90 RMS(Cart)= 0.00006761 RMS(Int)= 0.00780931 Iteration 91 RMS(Cart)= 0.00006675 RMS(Int)= 0.00776255 Iteration 92 RMS(Cart)= 0.00006591 RMS(Int)= 0.00771638 Iteration 93 RMS(Cart)= 0.00006509 RMS(Int)= 0.00767078 Iteration 94 RMS(Cart)= 0.00006428 RMS(Int)= 0.00762576 Iteration 95 RMS(Cart)= 0.00006349 RMS(Int)= 0.00758129 Iteration 96 RMS(Cart)= 0.00006271 RMS(Int)= 0.00753737 Iteration 97 RMS(Cart)= 0.00006195 RMS(Int)= 0.00749398 Iteration 98 RMS(Cart)= 0.00006120 RMS(Int)= 0.00745111 Iteration 99 RMS(Cart)= 0.00006047 RMS(Int)= 0.00740876 Iteration100 RMS(Cart)= 0.00005975 RMS(Int)= 0.00736692 New curvilinear step not converged. ITry= 4 IFail=1 DXMaxC= 6.78D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00330440 RMS(Int)= 0.01527930 Iteration 2 RMS(Cart)= 0.00328845 RMS(Int)= 0.01291584 Iteration 3 RMS(Cart)= 0.00333907 RMS(Int)= 0.01052011 Iteration 4 RMS(Cart)= 0.00346608 RMS(Int)= 0.00803832 Iteration 5 RMS(Cart)= 0.00369701 RMS(Int)= 0.00540207 Iteration 6 RMS(Cart)= 0.00407023 RMS(Int)= 0.00256162 Iteration 7 RMS(Cart)= 0.00378282 RMS(Int)= 0.00039255 Iteration 8 RMS(Cart)= 0.00015535 RMS(Int)= 0.00009627 Iteration 9 RMS(Cart)= 0.00000971 RMS(Int)= 0.00009607 Iteration 10 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009607 Iteration 1 RMS(Cart)= 0.00000439 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000175 ITry= 5 IFail=0 DXMaxC= 9.06D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75960 0.00067 0.00000 -0.00069 -0.00044 2.75915 R2 2.72535 -0.00003 0.00000 -0.00020 -0.00012 2.72523 R3 4.53534 0.03280 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01368 0.00000 0.00000 0.00000 4.63088 R5 2.05644 -0.00003 0.00000 -0.00083 -0.00050 2.05594 R6 2.74425 0.00010 0.00000 0.00110 0.00067 2.74492 R7 2.56223 0.00081 0.00000 0.00161 0.00096 2.56319 R8 2.05315 0.00006 0.00000 0.00036 0.00022 2.05337 R9 2.55340 -0.00013 0.00000 -0.00070 -0.00041 2.55300 R10 2.53739 -0.00044 0.00000 -0.00039 -0.00023 2.53715 R11 2.81560 -0.00079 0.00000 -0.00506 -0.00300 2.81260 R12 2.78919 -0.00008 0.00000 -0.00050 -0.00029 2.78890 R13 2.04025 -0.00004 0.00000 -0.00007 -0.00004 2.04021 R14 2.04045 0.00002 0.00000 0.00051 0.00031 2.04076 R15 2.53503 0.00001 0.00000 0.00143 0.00086 2.53589 R16 2.79759 -0.00059 0.00000 -0.00080 -0.00046 2.79714 R17 2.03643 0.00011 0.00000 0.00027 0.00016 2.03659 R18 2.04036 0.00013 0.00000 0.00054 0.00032 2.04068 R19 2.06986 0.00009 0.00000 0.00021 0.00013 2.06998 R20 2.06473 -0.00032 0.00000 -0.00159 -0.00095 2.06378 A1 1.88800 0.00385 0.00000 -0.00523 -0.00250 1.88550 A2 1.25617 -0.00375 0.00000 0.00016 0.00009 1.25625 A3 3.09668 -0.00125 0.00000 0.06824 0.04093 3.13762 A4 2.48877 0.00233 0.00000 0.00440 0.00218 2.49095 A5 2.05754 0.00006 0.00000 0.00104 0.00064 2.05818 A6 2.13267 0.00025 0.00000 0.00129 0.00080 2.13347 A7 2.08818 -0.00029 0.00000 -0.00167 -0.00105 2.08713 A8 2.06139 0.00014 0.00000 -0.00045 -0.00027 2.06112 A9 2.08615 -0.00004 0.00000 0.00023 0.00010 2.08625 A10 2.13282 -0.00007 0.00000 -0.00087 -0.00052 2.13230 A11 2.14557 0.00012 0.00000 0.00192 0.00123 2.14681 A12 2.10865 -0.00008 0.00000 -0.00204 -0.00114 2.10751 A13 2.02893 -0.00003 0.00000 0.00011 -0.00010 2.02883 A14 2.15856 0.00006 0.00000 0.00091 0.00055 2.15910 A15 2.15267 -0.00007 0.00000 -0.00084 -0.00050 2.15217 A16 1.97187 0.00001 0.00000 -0.00001 0.00000 1.97187 A17 2.15674 -0.00010 0.00000 -0.00151 -0.00083 2.15592 A18 2.01597 0.00038 0.00000 0.00614 0.00352 2.01949 A19 2.11021 -0.00029 0.00000 -0.00472 -0.00275 2.10745 A20 2.16190 0.00001 0.00000 0.00048 0.00029 2.16219 A21 2.15297 0.00002 0.00000 0.00037 0.00022 2.15320 A22 1.96820 -0.00003 0.00000 -0.00087 -0.00052 1.96767 A23 1.76354 -0.00117 0.00000 0.01005 0.00595 1.76949 A24 1.65261 -0.00043 0.00000 -0.00990 -0.00596 1.64665 A25 1.56092 0.00116 0.00000 0.00083 0.00056 1.56148 A26 2.12954 -0.00002 0.00000 -0.00028 -0.00021 2.12932 A27 2.09102 0.00021 0.00000 0.00653 0.00392 2.09494 A28 2.02009 -0.00002 0.00000 -0.00682 -0.00404 2.01606 A29 1.45089 0.00123 0.00000 -0.01776 -0.01066 1.44023 A30 1.26698 0.00156 0.00000 0.03359 0.02006 1.28704 A31 2.07994 -0.00243 0.00000 -0.03294 -0.01977 2.06017 A32 2.15119 0.00011 0.00000 -0.00063 -0.00048 2.15071 A33 2.10696 0.00001 0.00000 0.00377 0.00213 2.10909 A34 2.02318 -0.00017 0.00000 -0.00205 -0.00105 2.02213 D1 3.06790 0.00140 0.00000 -0.00831 -0.00502 3.06288 D2 -0.12086 0.00003 0.00000 0.06333 0.03798 -0.08289 D3 1.11069 -0.00015 0.00000 -0.03387 -0.02026 1.09043 D4 -1.05201 0.00026 0.00000 -0.03302 -0.01966 -1.07166 D5 -3.07284 0.00020 0.00000 -0.02596 -0.01549 -3.08833 D6 2.74623 0.00072 0.00000 -0.07071 -0.04247 2.70376 D7 0.58354 0.00114 0.00000 -0.06986 -0.04187 0.54167 D8 -1.43730 0.00107 0.00000 -0.06281 -0.03770 -1.47500 D9 -0.89482 0.00019 0.00000 -0.07872 -0.04716 -0.94197 D10 1.34039 -0.00091 0.00000 -0.08407 -0.05050 1.28990 D11 -3.01484 -0.00005 0.00000 -0.06619 -0.03999 -3.05483 D12 0.00450 0.00039 0.00000 -0.04783 -0.02868 -0.02418 D13 -3.05830 0.00006 0.00000 -0.03257 -0.01950 -3.07780 D14 3.04329 0.00061 0.00000 -0.04069 -0.02443 3.01886 D15 -0.01951 0.00028 0.00000 -0.02543 -0.01525 -0.03476 D16 1.55929 0.00110 0.00000 0.02375 0.01433 1.57362 D17 -2.93106 -0.00024 0.00000 0.01839 0.01101 -2.92005 D18 -0.11188 0.00037 0.00000 0.01513 0.00908 -0.10279 D19 -1.47491 0.00089 0.00000 0.01632 0.00990 -1.46501 D20 0.31793 -0.00045 0.00000 0.01096 0.00659 0.32451 D21 3.13711 0.00016 0.00000 0.00769 0.00466 -3.14142 D22 0.91900 0.00260 0.00000 0.02378 0.01421 0.93321 D23 -0.19693 -0.00032 0.00000 -0.00547 -0.00328 -0.20021 D24 3.01282 0.00049 0.00000 -0.02531 -0.01522 2.99760 D25 -2.14045 0.00225 0.00000 0.03967 0.02377 -2.11668 D26 3.02680 -0.00068 0.00000 0.01042 0.00628 3.03309 D27 -0.04663 0.00014 0.00000 -0.00942 -0.00566 -0.05229 D28 -0.00209 0.00011 0.00000 -0.00385 -0.00232 -0.00441 D29 3.12407 0.00015 0.00000 0.00223 0.00133 3.12540 D30 -3.13451 -0.00015 0.00000 -0.00284 -0.00170 -3.13621 D31 -0.00835 -0.00010 0.00000 0.00323 0.00195 -0.00639 D32 0.19808 -0.00068 0.00000 -0.05156 -0.03095 0.16713 D33 -2.96814 -0.00077 0.00000 -0.05611 -0.03367 -3.00181 D34 -2.95230 -0.00044 0.00000 -0.05253 -0.03155 -2.98386 D35 0.16466 -0.00053 0.00000 -0.05708 -0.03427 0.13039 D36 2.03827 -0.00209 0.00000 0.04247 0.02552 2.06379 D37 -3.03756 0.00077 0.00000 0.04676 0.02803 -3.00953 D38 0.03888 0.00000 0.00000 0.06593 0.03954 0.07842 D39 -1.09474 -0.00233 0.00000 0.04340 0.02610 -1.06864 D40 0.11262 0.00053 0.00000 0.04769 0.02861 0.14123 D41 -3.09412 -0.00024 0.00000 0.06686 0.04012 -3.05400 D42 3.13634 -0.00007 0.00000 -0.00498 -0.00298 3.13336 D43 0.01195 -0.00001 0.00000 -0.00328 -0.00196 0.00999 D44 0.02066 0.00001 0.00000 -0.00035 -0.00021 0.02044 D45 -3.10374 0.00007 0.00000 0.00135 0.00081 -3.10293 D46 1.46783 -0.00118 0.00000 0.03623 0.02164 1.48947 D47 -0.38460 0.00053 0.00000 0.03083 0.01852 -0.36609 D48 3.06717 -0.00009 0.00000 0.03171 0.01902 3.08619 D49 -1.69767 -0.00126 0.00000 0.03186 0.01903 -1.67865 D50 2.73308 0.00045 0.00000 0.02646 0.01590 2.74898 D51 -0.09834 -0.00018 0.00000 0.02734 0.01641 -0.08193 Item Value Threshold Converged? Maximum Force 0.001436 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.090595 0.001800 NO RMS Displacement 0.025110 0.001200 NO Predicted change in Energy= 3.387827D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.939992 0.115732 -0.230571 2 8 0 0.748246 -0.423419 -0.879336 3 8 0 2.981700 0.215984 -1.222808 4 6 0 -0.021762 -1.379392 1.443057 5 1 0 0.514850 -2.046410 2.114463 6 6 0 -0.913758 -1.974034 0.462936 7 1 0 -0.987466 -3.057598 0.429090 8 6 0 -1.565430 0.290126 -0.335266 9 6 0 -2.325004 1.021252 -1.166581 10 1 0 -2.376535 2.099300 -1.139010 11 1 0 -2.941258 0.589380 -1.941145 12 6 0 -0.703134 0.893757 0.717019 13 6 0 -0.743978 2.192040 1.054036 14 1 0 -0.127610 2.633675 1.819886 15 1 0 -1.413263 2.904183 0.594624 16 6 0 0.203779 -0.042112 1.418867 17 1 0 0.875205 0.413993 2.154415 18 6 0 -1.539215 -1.182069 -0.435263 19 1 0 -2.106724 -1.613489 -1.262609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.460082 0.000000 3 O 1.442131 2.348431 0.000000 4 C 2.980756 2.626843 4.321209 0.000000 5 H 3.493576 3.413416 4.726644 1.087958 0.000000 6 C 3.604436 2.639764 4.776244 1.452547 2.184880 7 H 4.367515 3.415198 5.403646 2.185655 2.473851 8 C 3.511319 2.481583 4.633532 2.886630 3.973429 9 C 4.459403 3.407998 5.367749 4.228265 5.314186 10 H 4.836549 4.024400 5.680192 4.930853 6.010999 11 H 5.193940 3.970598 5.978033 4.883886 5.944749 12 C 2.913652 2.527807 4.219042 2.481653 3.475761 13 C 3.628356 3.578448 4.792650 3.664432 4.546825 14 H 3.849596 4.171180 4.977050 4.032109 4.733152 15 H 4.438550 4.232920 5.463073 4.583134 5.525930 16 C 2.399999 2.392400 3.842123 1.356381 2.144255 17 H 2.628857 3.149765 3.985244 2.127630 2.486973 18 C 3.719015 2.450557 4.797235 2.422743 3.386351 19 H 4.520091 3.116732 5.407460 3.423813 4.297056 6 7 8 9 10 6 C 0.000000 7 H 1.086596 0.000000 8 C 2.487614 3.482174 0.000000 9 C 3.690349 4.579541 1.342603 0.000000 10 H 4.614975 5.566152 2.139393 1.079630 0.000000 11 H 4.057272 4.768204 2.135721 1.079923 1.800609 12 C 2.886718 3.972021 1.488364 2.488909 2.774608 13 C 4.211223 5.292310 2.494438 2.966737 2.735561 14 H 4.867270 5.921507 3.493455 4.043195 3.754768 15 H 4.905491 5.979259 2.778694 2.734692 2.140377 16 C 2.427965 3.389967 2.513457 3.769619 4.217393 17 H 3.429892 4.300957 3.488632 4.651786 4.925517 18 C 1.350987 2.137555 1.475820 2.450901 3.458865 19 H 2.128536 2.489987 2.185570 2.645511 3.724631 11 12 13 14 15 11 H 0.000000 12 C 3.488221 0.000000 13 C 4.045698 1.341935 0.000000 14 H 5.122608 2.138891 1.077718 0.000000 15 H 3.758086 2.135667 1.079883 1.796481 0.000000 16 C 4.645398 1.480180 2.454136 2.725889 3.460470 17 H 5.600872 2.188021 2.644625 2.458564 3.724389 18 C 2.715039 2.517109 3.772933 4.651691 4.215920 19 H 2.451426 3.489309 4.658967 5.608660 4.933514 16 17 18 19 16 C 0.000000 17 H 1.095388 0.000000 18 C 2.788428 3.883719 0.000000 19 H 3.872721 4.967760 1.092104 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 1.867604 0.237752 -0.038568 2 8 0 0.781795 -0.280706 -0.865648 3 8 0 2.989090 0.520415 -0.900027 4 6 0 -0.137266 -1.563756 1.234213 5 1 0 0.377637 -2.279286 1.871822 6 6 0 -0.890313 -2.078619 0.103846 7 1 0 -0.886733 -3.151642 -0.067328 8 6 0 -1.616000 0.228363 -0.478763 9 6 0 -2.341613 1.015159 -1.289331 10 1 0 -2.468615 2.076531 -1.137798 11 1 0 -2.851246 0.650910 -2.169007 12 6 0 -0.899874 0.741359 0.720915 13 6 0 -1.060427 1.982370 1.205582 14 1 0 -0.550522 2.357394 2.077838 15 1 0 -1.730176 2.708423 0.769198 16 6 0 -0.001796 -0.223657 1.394066 17 1 0 0.564671 0.172594 2.243757 18 6 0 -1.480537 -1.215646 -0.751770 19 1 0 -1.936804 -1.570064 -1.678538 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4407430 0.8634750 0.7745779 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8675310474 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 0.011193 -0.002331 -0.003136 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) = 0.334956431168E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-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 0.000706283 -0.011954572 -0.053172815 2 8 0.009705655 0.002913669 -0.001737019 3 8 0.016317304 0.009113736 0.017576781 4 6 0.000095182 -0.000337998 -0.000059666 5 1 -0.000066596 -0.000017329 0.000087145 6 6 -0.000181722 -0.000176431 0.000184813 7 1 0.000118459 -0.000042992 -0.000097579 8 6 0.000286587 0.000293903 0.000131052 9 6 -0.000067113 -0.000135728 0.000217215 10 1 -0.000009975 -0.000006731 -0.000002929 11 1 0.000003556 0.000000148 0.000002969 12 6 -0.000364742 -0.000649569 -0.000069697 13 6 0.000073372 -0.000084360 -0.000135382 14 1 0.000008755 0.000022486 0.000036457 15 1 -0.000013743 0.000022561 -0.000005966 16 6 -0.016394530 0.003673057 0.035135431 17 1 -0.000153440 0.000134012 0.000079435 18 6 -0.010187097 -0.002884304 0.001876185 19 1 0.000123804 0.000116441 -0.000046429 ------------------------------------------------------------------- Cartesian Forces: Max 0.053172815 RMS 0.009704675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032846878 RMS 0.003570291 Search for a saddle point. Step number 89 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 70 71 72 73 74 75 87 88 89 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 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01562 -0.00184 0.00253 0.01147 0.01234 Eigenvalues --- 0.01648 0.01776 0.01970 0.01989 0.02121 Eigenvalues --- 0.02214 0.02622 0.03417 0.03953 0.04460 Eigenvalues --- 0.04550 0.06434 0.07837 0.08397 0.08569 Eigenvalues --- 0.08727 0.09405 0.10227 0.10460 0.10767 Eigenvalues --- 0.10854 0.10943 0.13059 0.15140 0.15884 Eigenvalues --- 0.17794 0.26045 0.26235 0.26840 0.26885 Eigenvalues --- 0.26958 0.27720 0.27930 0.28035 0.35549 Eigenvalues --- 0.36746 0.38668 0.40840 0.46390 0.53087 Eigenvalues --- 0.60528 0.66327 0.75376 0.766591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D1 A3 1 0.47976 0.47954 0.44674 0.38989 -0.36838 D41 D12 D25 D14 A31 1 -0.07072 0.06816 -0.06638 0.06035 0.05376 RFO step: Lambda0=4.397556751D-05 Lambda=-1.93512319D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13424121 RMS(Int)= 0.01026118 Iteration 2 RMS(Cart)= 0.01209278 RMS(Int)= 0.00131023 Iteration 3 RMS(Cart)= 0.00010738 RMS(Int)= 0.00130813 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00130813 Iteration 1 RMS(Cart)= 0.00018092 RMS(Int)= 0.00007908 Iteration 2 RMS(Cart)= 0.00004242 RMS(Int)= 0.00008614 Iteration 3 RMS(Cart)= 0.00001062 RMS(Int)= 0.00008987 Iteration 4 RMS(Cart)= 0.00000266 RMS(Int)= 0.00009091 Iteration 5 RMS(Cart)= 0.00000067 RMS(Int)= 0.00009118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75915 0.00113 0.00000 0.00716 0.00718 2.76633 R2 2.72523 0.00033 0.00000 0.00644 0.00644 2.73167 R3 4.53534 0.03285 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01333 0.00000 0.00000 0.00000 4.63088 R5 2.05594 0.00003 0.00000 0.00188 0.00188 2.05783 R6 2.74492 0.00013 0.00000 -0.00008 0.00000 2.74492 R7 2.56319 0.00024 0.00000 0.00324 0.00342 2.56661 R8 2.05337 0.00004 0.00000 -0.00002 -0.00002 2.05335 R9 2.55300 0.00034 0.00000 0.00521 0.00518 2.55818 R10 2.53715 -0.00017 0.00000 0.00116 0.00116 2.53832 R11 2.81260 -0.00031 0.00000 -0.00739 -0.00807 2.80453 R12 2.78890 -0.00015 0.00000 -0.00333 -0.00361 2.78529 R13 2.04021 -0.00001 0.00000 0.00094 0.00094 2.04115 R14 2.04076 0.00000 0.00000 -0.00060 -0.00060 2.04016 R15 2.53589 -0.00007 0.00000 0.00102 0.00102 2.53691 R16 2.79714 -0.00031 0.00000 -0.00614 -0.00652 2.79061 R17 2.03659 0.00004 0.00000 -0.00088 -0.00088 2.03571 R18 2.04068 0.00003 0.00000 -0.00048 -0.00048 2.04020 R19 2.06998 0.00002 0.00000 0.00127 0.00127 2.07125 R20 2.06378 -0.00008 0.00000 0.00145 0.00145 2.06522 A1 1.88550 0.00381 0.00000 0.01481 0.00623 1.89174 A2 1.25625 -0.00377 0.00000 -0.01116 -0.01501 1.24125 A3 3.13762 -0.00095 0.00000 -0.09893 -0.09852 3.03909 A4 2.49095 0.00232 0.00000 0.00346 0.00319 2.49414 A5 2.05818 0.00008 0.00000 0.00225 0.00277 2.06095 A6 2.13347 0.00021 0.00000 -0.00229 -0.00181 2.13166 A7 2.08713 -0.00029 0.00000 -0.00042 -0.00142 2.08571 A8 2.06112 0.00009 0.00000 0.00289 0.00344 2.06456 A9 2.08625 0.00001 0.00000 -0.00623 -0.00743 2.07882 A10 2.13230 -0.00006 0.00000 0.00310 0.00372 2.13602 A11 2.14681 0.00011 0.00000 0.00364 0.00537 2.15218 A12 2.10751 -0.00005 0.00000 -0.01240 -0.01071 2.09680 A13 2.02883 -0.00005 0.00000 0.00921 0.00448 2.03331 A14 2.15910 0.00001 0.00000 -0.00057 -0.00057 2.15853 A15 2.15217 -0.00001 0.00000 0.00225 0.00224 2.15441 A16 1.97187 0.00000 0.00000 -0.00170 -0.00171 1.97016 A17 2.15592 -0.00011 0.00000 0.00078 0.00277 2.15869 A18 2.01949 0.00021 0.00000 0.00337 -0.00110 2.01839 A19 2.10745 -0.00010 0.00000 -0.00336 -0.00137 2.10609 A20 2.16219 0.00001 0.00000 0.00059 0.00059 2.16278 A21 2.15320 0.00000 0.00000 0.00094 0.00094 2.15413 A22 1.96767 -0.00001 0.00000 -0.00149 -0.00149 1.96618 A23 1.76949 -0.00100 0.00000 -0.01494 -0.01445 1.75504 A24 1.64665 -0.00064 0.00000 -0.00533 -0.00467 1.64198 A25 1.56148 0.00116 0.00000 0.02321 0.02274 1.58422 A26 2.12932 0.00021 0.00000 0.01343 0.01185 2.14117 A27 2.09494 0.00000 0.00000 -0.01573 -0.01529 2.07965 A28 2.01606 -0.00004 0.00000 0.00165 0.00266 2.01872 A29 1.44023 0.00134 0.00000 -0.00375 -0.00433 1.43591 A30 1.28704 0.00136 0.00000 0.03478 0.03291 1.31995 A31 2.06017 -0.00222 0.00000 -0.00712 -0.00563 2.05454 A32 2.15071 0.00002 0.00000 -0.00371 -0.00545 2.14525 A33 2.10909 0.00004 0.00000 0.00272 0.00303 2.11212 A34 2.02213 -0.00010 0.00000 -0.00049 0.00057 2.02270 D1 3.06288 0.00088 0.00000 -0.01094 -0.01137 3.05151 D2 -0.08289 -0.00013 0.00000 -0.11493 -0.11499 -0.19787 D3 1.09043 0.00007 0.00000 0.06497 0.06513 1.15556 D4 -1.07166 0.00026 0.00000 0.05589 0.05729 -1.01437 D5 -3.08833 0.00023 0.00000 0.05252 0.05292 -3.03541 D6 2.70376 -0.00003 0.00000 -0.04399 -0.04419 2.65957 D7 0.54167 0.00016 0.00000 -0.05307 -0.05203 0.48964 D8 -1.47500 0.00013 0.00000 -0.05644 -0.05641 -1.53140 D9 -0.94197 0.00059 0.00000 0.11019 0.10976 -0.83222 D10 1.28990 -0.00056 0.00000 0.09416 0.09325 1.38314 D11 -3.05483 0.00020 0.00000 0.11031 0.10954 -2.94529 D12 -0.02418 0.00063 0.00000 -0.05034 -0.05067 -0.07485 D13 -3.07780 0.00021 0.00000 -0.04754 -0.04763 -3.12543 D14 3.01886 0.00074 0.00000 -0.05553 -0.05577 2.96308 D15 -0.03476 0.00031 0.00000 -0.05273 -0.05274 -0.08750 D16 1.57362 0.00105 0.00000 0.00536 0.00505 1.57867 D17 -2.92005 -0.00035 0.00000 -0.00679 -0.00670 -2.92674 D18 -0.10279 0.00028 0.00000 -0.00898 -0.00921 -0.11201 D19 -1.46501 0.00094 0.00000 0.01050 0.01010 -1.45491 D20 0.32451 -0.00045 0.00000 -0.00165 -0.00164 0.32287 D21 -3.14142 0.00018 0.00000 -0.00384 -0.00416 3.13760 D22 0.93321 0.00250 0.00000 0.02296 0.02128 0.95449 D23 -0.20021 -0.00028 0.00000 -0.02021 -0.01955 -0.21976 D24 2.99760 0.00071 0.00000 0.01277 0.01252 3.01012 D25 -2.11668 0.00205 0.00000 0.02592 0.02449 -2.09219 D26 3.03309 -0.00073 0.00000 -0.01726 -0.01634 3.01675 D27 -0.05229 0.00026 0.00000 0.01573 0.01573 -0.03656 D28 -0.00441 0.00017 0.00000 0.02108 0.02084 0.01642 D29 3.12540 0.00017 0.00000 0.01807 0.01783 -3.13996 D30 -3.13621 -0.00018 0.00000 -0.03639 -0.03615 3.11083 D31 -0.00639 -0.00018 0.00000 -0.03940 -0.03916 -0.04555 D32 0.16713 -0.00077 0.00000 -0.27338 -0.27328 -0.10615 D33 -3.00181 -0.00084 0.00000 -0.24047 -0.24009 3.04129 D34 -2.98386 -0.00043 0.00000 -0.21842 -0.21829 3.08104 D35 0.13039 -0.00051 0.00000 -0.18552 -0.18510 -0.05471 D36 2.06379 -0.00212 0.00000 0.17171 0.17309 2.23688 D37 -3.00953 0.00075 0.00000 0.19702 0.19642 -2.81311 D38 0.07842 -0.00020 0.00000 0.16565 0.16596 0.24438 D39 -1.06864 -0.00245 0.00000 0.11800 0.11987 -0.94877 D40 0.14123 0.00042 0.00000 0.14330 0.14319 0.28442 D41 -3.05400 -0.00053 0.00000 0.11194 0.11273 -2.94127 D42 3.13336 -0.00005 0.00000 -0.00071 -0.00062 3.13275 D43 0.00999 -0.00004 0.00000 -0.00338 -0.00329 0.00670 D44 0.02044 0.00003 0.00000 -0.03532 -0.03541 -0.01497 D45 -3.10293 0.00004 0.00000 -0.03799 -0.03808 -3.14102 D46 1.48947 -0.00109 0.00000 0.10654 0.10656 1.59603 D47 -0.36609 0.00050 0.00000 0.12466 0.12420 -0.24188 D48 3.08619 -0.00011 0.00000 0.12992 0.12985 -3.06715 D49 -1.67865 -0.00116 0.00000 0.13853 0.13874 -1.53991 D50 2.74898 0.00043 0.00000 0.15665 0.15638 2.90536 D51 -0.08193 -0.00018 0.00000 0.16191 0.16202 0.08009 Item Value Threshold Converged? Maximum Force 0.001080 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.481569 0.001800 NO RMS Displacement 0.142964 0.001200 NO Predicted change in Energy=-7.967582D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.994247 0.075030 -0.097552 2 8 0 0.804124 -0.370810 -0.824034 3 8 0 3.057666 0.290115 -1.052779 4 6 0 -0.074727 -1.393772 1.439002 5 1 0 0.413619 -2.061827 2.146848 6 6 0 -0.888572 -1.984583 0.390910 7 1 0 -0.920035 -3.067861 0.312273 8 6 0 -1.586727 0.286027 -0.337295 9 6 0 -2.492454 0.989997 -1.036096 10 1 0 -2.631370 2.056198 -0.933164 11 1 0 -3.150070 0.549954 -1.770569 12 6 0 -0.685456 0.893565 0.673217 13 6 0 -0.605566 2.214067 0.901540 14 1 0 0.041438 2.658468 1.639353 15 1 0 -1.196405 2.946002 0.371657 16 6 0 0.151916 -0.054632 1.435095 17 1 0 0.763713 0.385715 2.230798 18 6 0 -1.489783 -1.174321 -0.511645 19 1 0 -2.006920 -1.586435 -1.381757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.463879 0.000000 3 O 1.445539 2.359576 0.000000 4 C 2.966316 2.634419 4.342388 0.000000 5 H 3.478774 3.440664 4.770768 1.088956 0.000000 6 C 3.576484 2.635445 4.778209 1.452549 2.187460 7 H 4.305666 3.396763 5.381587 2.187839 2.481210 8 C 3.595187 2.526761 4.699183 2.874561 3.960400 9 C 4.674239 3.572701 5.594099 4.201651 5.281100 10 H 5.100942 4.207719 5.958061 4.905699 5.976333 11 H 5.430335 4.168859 6.254496 4.851511 5.904865 12 C 2.906010 2.461555 4.165835 2.488238 3.480502 13 C 3.511793 3.412685 4.576049 3.686076 4.568676 14 H 3.674841 3.978252 4.685542 4.058852 4.762064 15 H 4.317742 4.053768 5.213432 4.607714 5.551742 16 C 2.400000 2.372553 3.840801 1.358190 2.145673 17 H 2.651783 3.147374 4.006649 2.120494 2.473879 18 C 3.724354 2.450556 4.807982 2.419827 3.387947 19 H 4.518737 3.113000 5.411072 3.424496 4.305352 6 7 8 9 10 6 C 0.000000 7 H 1.086584 0.000000 8 C 2.484628 3.480658 0.000000 9 C 3.668367 4.555965 1.343219 0.000000 10 H 4.595479 5.543984 2.140056 1.080128 0.000000 11 H 4.026195 4.732850 2.137281 1.079605 1.799741 12 C 2.899084 3.984747 1.484092 2.489235 2.778265 13 C 4.239044 5.323992 2.492936 2.968692 2.737690 14 H 4.897086 5.956208 3.490922 4.045050 3.758254 15 H 4.940223 6.020503 2.780365 2.736323 2.133877 16 C 2.428508 3.389596 2.506052 3.767058 4.220300 17 H 3.425426 4.294524 3.482759 4.651922 4.932317 18 C 1.353730 2.142182 1.473911 2.442268 3.452123 19 H 2.133442 2.499135 2.184852 2.644471 3.722895 11 12 13 14 15 11 H 0.000000 12 C 3.487762 0.000000 13 C 4.047709 1.342475 0.000000 14 H 5.124366 2.139317 1.077253 0.000000 15 H 3.761248 2.136470 1.079628 1.794989 0.000000 16 C 4.641650 1.476728 2.450602 2.723019 3.457264 17 H 5.599608 2.187250 2.642862 2.457009 3.722034 18 C 2.704546 2.515352 3.776256 4.654213 4.224140 19 H 2.454002 3.481320 4.649845 5.598400 4.926904 16 17 18 19 16 C 0.000000 17 H 1.096058 0.000000 18 C 2.781847 3.877235 0.000000 19 H 3.865443 4.961485 1.092870 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 1.901126 0.156968 -0.059947 2 8 0 0.758277 -0.263237 -0.872514 3 8 0 2.985523 0.512249 -0.947326 4 6 0 -0.149348 -1.545775 1.242072 5 1 0 0.344758 -2.260606 1.898349 6 6 0 -0.898885 -2.061669 0.109841 7 1 0 -0.877775 -3.131826 -0.077199 8 6 0 -1.675486 0.239252 -0.415543 9 6 0 -2.588248 0.971193 -1.075365 10 1 0 -2.779501 2.014706 -0.872439 11 1 0 -3.199459 0.580108 -1.874754 12 6 0 -0.838152 0.779269 0.684357 13 6 0 -0.826939 2.072160 1.045670 14 1 0 -0.226638 2.466789 1.848403 15 1 0 -1.432386 2.828177 0.568733 16 6 0 0.015449 -0.204694 1.379992 17 1 0 0.578811 0.178569 2.238524 18 6 0 -1.505564 -1.190606 -0.730262 19 1 0 -1.973180 -1.534283 -1.656320 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4940412 0.8580943 0.7534984 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8715097071 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999751 0.008669 -0.018877 0.008201 Ang= 2.56 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) = 0.345267877022E-01 A.U. after 16 cycles NFock= 15 Conv=0.23D-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 0.002161005 -0.007046130 -0.057031301 2 8 0.015091246 0.001208598 -0.000929731 3 8 0.012143376 0.005912991 0.020819367 4 6 0.000730518 0.000266706 -0.000587650 5 1 -0.000499359 0.000308101 -0.000334111 6 6 -0.001039669 0.002170182 -0.001983205 7 1 -0.000107529 0.000409319 -0.000019963 8 6 -0.004076248 0.000738160 -0.000382253 9 6 0.001318459 0.000799923 -0.000378647 10 1 0.000008183 -0.000134348 0.000162374 11 1 0.000002024 -0.000138919 -0.000023585 12 6 0.001235167 0.001795817 -0.000603326 13 6 -0.000711730 0.000336602 0.000302913 14 1 0.000100075 0.000116904 0.000070621 15 1 -0.000227127 -0.000010624 0.000000986 16 6 -0.018284043 -0.000474292 0.038295836 17 1 0.000466314 0.000938852 -0.000676954 18 6 -0.009268115 -0.007314421 0.003137931 19 1 0.000957452 0.000116577 0.000160697 ------------------------------------------------------------------- Cartesian Forces: Max 0.057031301 RMS 0.010381156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032810450 RMS 0.003758497 Search for a saddle point. Step number 90 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 89 90 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 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01560 -0.00002 0.00258 0.01156 0.01275 Eigenvalues --- 0.01692 0.01863 0.01988 0.02033 0.02137 Eigenvalues --- 0.02402 0.02678 0.03550 0.03966 0.04461 Eigenvalues --- 0.04550 0.06444 0.07846 0.08461 0.08569 Eigenvalues --- 0.08764 0.09258 0.10168 0.10442 0.10762 Eigenvalues --- 0.10840 0.10922 0.13056 0.15022 0.15862 Eigenvalues --- 0.17775 0.26042 0.26234 0.26839 0.26885 Eigenvalues --- 0.26955 0.27719 0.27931 0.28034 0.35616 Eigenvalues --- 0.36708 0.38750 0.40649 0.46359 0.53205 Eigenvalues --- 0.60480 0.66339 0.75365 0.766521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D7 D8 D1 A3 1 0.47922 0.47813 0.44540 0.39212 -0.36866 D41 D12 D25 D14 A31 1 -0.07072 0.06789 -0.06739 0.06014 0.05543 RFO step: Lambda0=4.567453290D-07 Lambda=-2.18024874D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00370019 RMS(Int)= 0.02464274 Iteration 2 RMS(Cart)= 0.00081457 RMS(Int)= 0.02403441 Iteration 3 RMS(Cart)= 0.00077064 RMS(Int)= 0.02345891 Iteration 4 RMS(Cart)= 0.00073046 RMS(Int)= 0.02291347 Iteration 5 RMS(Cart)= 0.00069358 RMS(Int)= 0.02239560 Iteration 6 RMS(Cart)= 0.00065964 RMS(Int)= 0.02190312 Iteration 7 RMS(Cart)= 0.00062830 RMS(Int)= 0.02143409 Iteration 8 RMS(Cart)= 0.00059931 RMS(Int)= 0.02098675 Iteration 9 RMS(Cart)= 0.00057241 RMS(Int)= 0.02055954 Iteration 10 RMS(Cart)= 0.00054740 RMS(Int)= 0.02015105 Iteration 11 RMS(Cart)= 0.00052410 RMS(Int)= 0.01975999 Iteration 12 RMS(Cart)= 0.00050235 RMS(Int)= 0.01938522 Iteration 13 RMS(Cart)= 0.00048201 RMS(Int)= 0.01902567 Iteration 14 RMS(Cart)= 0.00046295 RMS(Int)= 0.01868038 Iteration 15 RMS(Cart)= 0.00044507 RMS(Int)= 0.01834849 Iteration 16 RMS(Cart)= 0.00042826 RMS(Int)= 0.01802918 Iteration 17 RMS(Cart)= 0.00041243 RMS(Int)= 0.01772173 Iteration 18 RMS(Cart)= 0.00039751 RMS(Int)= 0.01742543 Iteration 19 RMS(Cart)= 0.00038343 RMS(Int)= 0.01713969 Iteration 20 RMS(Cart)= 0.00037012 RMS(Int)= 0.01686390 Iteration 21 RMS(Cart)= 0.00035753 RMS(Int)= 0.01659755 Iteration 22 RMS(Cart)= 0.00034560 RMS(Int)= 0.01634012 Iteration 23 RMS(Cart)= 0.00033428 RMS(Int)= 0.01609117 Iteration 24 RMS(Cart)= 0.00032354 RMS(Int)= 0.01585026 Iteration 25 RMS(Cart)= 0.00031333 RMS(Int)= 0.01561700 Iteration 26 RMS(Cart)= 0.00030361 RMS(Int)= 0.01539100 Iteration 27 RMS(Cart)= 0.00029436 RMS(Int)= 0.01517194 Iteration 28 RMS(Cart)= 0.00028555 RMS(Int)= 0.01495947 Iteration 29 RMS(Cart)= 0.00027714 RMS(Int)= 0.01475329 Iteration 30 RMS(Cart)= 0.00026911 RMS(Int)= 0.01455313 Iteration 31 RMS(Cart)= 0.00026144 RMS(Int)= 0.01435871 Iteration 32 RMS(Cart)= 0.00025410 RMS(Int)= 0.01416977 Iteration 33 RMS(Cart)= 0.00024708 RMS(Int)= 0.01398609 Iteration 34 RMS(Cart)= 0.00024036 RMS(Int)= 0.01380745 Iteration 35 RMS(Cart)= 0.00023392 RMS(Int)= 0.01363362 Iteration 36 RMS(Cart)= 0.00022774 RMS(Int)= 0.01346441 Iteration 37 RMS(Cart)= 0.00022182 RMS(Int)= 0.01329964 Iteration 38 RMS(Cart)= 0.00021613 RMS(Int)= 0.01313912 Iteration 39 RMS(Cart)= 0.00021066 RMS(Int)= 0.01298270 Iteration 40 RMS(Cart)= 0.00020540 RMS(Int)= 0.01283020 Iteration 41 RMS(Cart)= 0.00020035 RMS(Int)= 0.01268149 Iteration 42 RMS(Cart)= 0.00019548 RMS(Int)= 0.01253642 Iteration 43 RMS(Cart)= 0.00019080 RMS(Int)= 0.01239485 Iteration 44 RMS(Cart)= 0.00018629 RMS(Int)= 0.01225665 Iteration 45 RMS(Cart)= 0.00018194 RMS(Int)= 0.01212171 Iteration 46 RMS(Cart)= 0.00017774 RMS(Int)= 0.01198990 Iteration 47 RMS(Cart)= 0.00017370 RMS(Int)= 0.01186112 Iteration 48 RMS(Cart)= 0.00016979 RMS(Int)= 0.01173526 Iteration 49 RMS(Cart)= 0.00016602 RMS(Int)= 0.01161222 Iteration 50 RMS(Cart)= 0.00016237 RMS(Int)= 0.01149191 Iteration 51 RMS(Cart)= 0.00015885 RMS(Int)= 0.01137423 Iteration 52 RMS(Cart)= 0.00015544 RMS(Int)= 0.01125909 Iteration 53 RMS(Cart)= 0.00015214 RMS(Int)= 0.01114642 Iteration 54 RMS(Cart)= 0.00014895 RMS(Int)= 0.01103613 Iteration 55 RMS(Cart)= 0.00014587 RMS(Int)= 0.01092814 Iteration 56 RMS(Cart)= 0.00014288 RMS(Int)= 0.01082239 Iteration 57 RMS(Cart)= 0.00013998 RMS(Int)= 0.01071880 Iteration 58 RMS(Cart)= 0.00013717 RMS(Int)= 0.01061731 Iteration 59 RMS(Cart)= 0.00013445 RMS(Int)= 0.01051785 Iteration 60 RMS(Cart)= 0.00013181 RMS(Int)= 0.01042037 Iteration 61 RMS(Cart)= 0.00012924 RMS(Int)= 0.01032479 Iteration 62 RMS(Cart)= 0.00012676 RMS(Int)= 0.01023107 Iteration 63 RMS(Cart)= 0.00012434 RMS(Int)= 0.01013915 Iteration 64 RMS(Cart)= 0.00012200 RMS(Int)= 0.01004898 Iteration 65 RMS(Cart)= 0.00011972 RMS(Int)= 0.00996051 Iteration 66 RMS(Cart)= 0.00011751 RMS(Int)= 0.00987369 Iteration 67 RMS(Cart)= 0.00011535 RMS(Int)= 0.00978847 Iteration 68 RMS(Cart)= 0.00011326 RMS(Int)= 0.00970481 Iteration 69 RMS(Cart)= 0.00011123 RMS(Int)= 0.00962266 Iteration 70 RMS(Cart)= 0.00010925 RMS(Int)= 0.00954199 Iteration 71 RMS(Cart)= 0.00010732 RMS(Int)= 0.00946275 Iteration 72 RMS(Cart)= 0.00010545 RMS(Int)= 0.00938490 Iteration 73 RMS(Cart)= 0.00010362 RMS(Int)= 0.00930841 Iteration 74 RMS(Cart)= 0.00010184 RMS(Int)= 0.00923325 Iteration 75 RMS(Cart)= 0.00010011 RMS(Int)= 0.00915937 Iteration 76 RMS(Cart)= 0.00009842 RMS(Int)= 0.00908674 Iteration 77 RMS(Cart)= 0.00009677 RMS(Int)= 0.00901534 Iteration 78 RMS(Cart)= 0.00009517 RMS(Int)= 0.00894512 Iteration 79 RMS(Cart)= 0.00009360 RMS(Int)= 0.00887606 Iteration 80 RMS(Cart)= 0.00009207 RMS(Int)= 0.00880813 Iteration 81 RMS(Cart)= 0.00009058 RMS(Int)= 0.00874130 Iteration 82 RMS(Cart)= 0.00002377 RMS(Int)= 0.00872389 Iteration 83 RMS(Cart)= 0.00002367 RMS(Int)= 0.00870656 Iteration 84 RMS(Cart)= 0.00002357 RMS(Int)= 0.00868931 Iteration 85 RMS(Cart)= 0.00002346 RMS(Int)= 0.00867212 Iteration 86 RMS(Cart)= 0.00002337 RMS(Int)= 0.00865502 Iteration 87 RMS(Cart)= 0.00002327 RMS(Int)= 0.00863798 Iteration 88 RMS(Cart)= 0.00002317 RMS(Int)= 0.00862102 Iteration 89 RMS(Cart)= 0.00002307 RMS(Int)= 0.00860413 Iteration 90 RMS(Cart)= 0.00002297 RMS(Int)= 0.00858731 Iteration 91 RMS(Cart)= 0.00002288 RMS(Int)= 0.00857056 Iteration 92 RMS(Cart)= 0.00002278 RMS(Int)= 0.00855389 Iteration 93 RMS(Cart)= 0.00002268 RMS(Int)= 0.00853728 Iteration 94 RMS(Cart)= 0.00002259 RMS(Int)= 0.00852075 Iteration 95 RMS(Cart)= 0.00002249 RMS(Int)= 0.00850429 Iteration 96 RMS(Cart)= 0.00002240 RMS(Int)= 0.00848789 Iteration 97 RMS(Cart)= 0.00002231 RMS(Int)= 0.00847156 Iteration 98 RMS(Cart)= 0.00002222 RMS(Int)= 0.00845530 Iteration 99 RMS(Cart)= 0.00002212 RMS(Int)= 0.00843911 Iteration100 RMS(Cart)= 0.00002203 RMS(Int)= 0.00842299 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 2.00D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00333017 RMS(Int)= 0.02218798 Iteration 2 RMS(Cart)= 0.00067579 RMS(Int)= 0.02168385 Iteration 3 RMS(Cart)= 0.00064169 RMS(Int)= 0.02120518 Iteration 4 RMS(Cart)= 0.00061035 RMS(Int)= 0.02074990 Iteration 5 RMS(Cart)= 0.00058146 RMS(Int)= 0.02031620 Iteration 6 RMS(Cart)= 0.00055475 RMS(Int)= 0.01990244 Iteration 7 RMS(Cart)= 0.00053000 RMS(Int)= 0.01950718 Iteration 8 RMS(Cart)= 0.00050700 RMS(Int)= 0.01912909 Iteration 9 RMS(Cart)= 0.00048559 RMS(Int)= 0.01876700 Iteration 10 RMS(Cart)= 0.00046561 RMS(Int)= 0.01841984 Iteration 11 RMS(Cart)= 0.00044694 RMS(Int)= 0.01808663 Iteration 12 RMS(Cart)= 0.00042944 RMS(Int)= 0.01776650 Iteration 13 RMS(Cart)= 0.00041303 RMS(Int)= 0.01745863 Iteration 14 RMS(Cart)= 0.00039761 RMS(Int)= 0.01716228 Iteration 15 RMS(Cart)= 0.00038309 RMS(Int)= 0.01687679 Iteration 16 RMS(Cart)= 0.00036941 RMS(Int)= 0.01660152 Iteration 17 RMS(Cart)= 0.00035649 RMS(Int)= 0.01633591 Iteration 18 RMS(Cart)= 0.00034428 RMS(Int)= 0.01607942 Iteration 19 RMS(Cart)= 0.00033273 RMS(Int)= 0.01583156 Iteration 20 RMS(Cart)= 0.00032178 RMS(Int)= 0.01559189 Iteration 21 RMS(Cart)= 0.00031140 RMS(Int)= 0.01535998 Iteration 22 RMS(Cart)= 0.00030154 RMS(Int)= 0.01513544 Iteration 23 RMS(Cart)= 0.00029217 RMS(Int)= 0.01491790 Iteration 24 RMS(Cart)= 0.00028325 RMS(Int)= 0.01470703 Iteration 25 RMS(Cart)= 0.00027476 RMS(Int)= 0.01450251 Iteration 26 RMS(Cart)= 0.00026666 RMS(Int)= 0.01430404 Iteration 27 RMS(Cart)= 0.00025893 RMS(Int)= 0.01411135 Iteration 28 RMS(Cart)= 0.00025155 RMS(Int)= 0.01392418 Iteration 29 RMS(Cart)= 0.00024450 RMS(Int)= 0.01374228 Iteration 30 RMS(Cart)= 0.00023775 RMS(Int)= 0.01356541 Iteration 31 RMS(Cart)= 0.00023130 RMS(Int)= 0.01339338 Iteration 32 RMS(Cart)= 0.00022511 RMS(Int)= 0.01322597 Iteration 33 RMS(Cart)= 0.00021918 RMS(Int)= 0.01306299 Iteration 34 RMS(Cart)= 0.00021350 RMS(Int)= 0.01290426 Iteration 35 RMS(Cart)= 0.00020804 RMS(Int)= 0.01274962 Iteration 36 RMS(Cart)= 0.00020279 RMS(Int)= 0.01259889 Iteration 37 RMS(Cart)= 0.00019775 RMS(Int)= 0.01245193 Iteration 38 RMS(Cart)= 0.00019291 RMS(Int)= 0.01230859 Iteration 39 RMS(Cart)= 0.00018824 RMS(Int)= 0.01216874 Iteration 40 RMS(Cart)= 0.00018375 RMS(Int)= 0.01203224 Iteration 41 RMS(Cart)= 0.00017943 RMS(Int)= 0.01189897 Iteration 42 RMS(Cart)= 0.00017526 RMS(Int)= 0.01176882 Iteration 43 RMS(Cart)= 0.00017124 RMS(Int)= 0.01164168 Iteration 44 RMS(Cart)= 0.00016737 RMS(Int)= 0.01151742 Iteration 45 RMS(Cart)= 0.00016362 RMS(Int)= 0.01139597 Iteration 46 RMS(Cart)= 0.00016001 RMS(Int)= 0.01127722 Iteration 47 RMS(Cart)= 0.00015652 RMS(Int)= 0.01116107 Iteration 48 RMS(Cart)= 0.00015315 RMS(Int)= 0.01104744 Iteration 49 RMS(Cart)= 0.00014989 RMS(Int)= 0.01093626 Iteration 50 RMS(Cart)= 0.00014673 RMS(Int)= 0.01082743 Iteration 51 RMS(Cart)= 0.00014368 RMS(Int)= 0.01072088 Iteration 52 RMS(Cart)= 0.00014072 RMS(Int)= 0.01061654 Iteration 53 RMS(Cart)= 0.00013786 RMS(Int)= 0.01051434 Iteration 54 RMS(Cart)= 0.00013508 RMS(Int)= 0.01041421 Iteration 55 RMS(Cart)= 0.00013240 RMS(Int)= 0.01031608 Iteration 56 RMS(Cart)= 0.00012979 RMS(Int)= 0.01021991 Iteration 57 RMS(Cart)= 0.00012726 RMS(Int)= 0.01012562 Iteration 58 RMS(Cart)= 0.00012481 RMS(Int)= 0.01003317 Iteration 59 RMS(Cart)= 0.00012243 RMS(Int)= 0.00994249 Iteration 60 RMS(Cart)= 0.00012012 RMS(Int)= 0.00985354 Iteration 61 RMS(Cart)= 0.00011788 RMS(Int)= 0.00976627 Iteration 62 RMS(Cart)= 0.00011570 RMS(Int)= 0.00968062 Iteration 63 RMS(Cart)= 0.00011358 RMS(Int)= 0.00959656 Iteration 64 RMS(Cart)= 0.00011152 RMS(Int)= 0.00951403 Iteration 65 RMS(Cart)= 0.00010952 RMS(Int)= 0.00943300 Iteration 66 RMS(Cart)= 0.00010757 RMS(Int)= 0.00935342 Iteration 67 RMS(Cart)= 0.00010568 RMS(Int)= 0.00927526 Iteration 68 RMS(Cart)= 0.00010383 RMS(Int)= 0.00919847 Iteration 69 RMS(Cart)= 0.00010204 RMS(Int)= 0.00912302 Iteration 70 RMS(Cart)= 0.00010029 RMS(Int)= 0.00904888 Iteration 71 RMS(Cart)= 0.00009859 RMS(Int)= 0.00897601 Iteration 72 RMS(Cart)= 0.00009693 RMS(Int)= 0.00890438 Iteration 73 RMS(Cart)= 0.00009532 RMS(Int)= 0.00883395 Iteration 74 RMS(Cart)= 0.00009374 RMS(Int)= 0.00876469 Iteration 75 RMS(Cart)= 0.00009221 RMS(Int)= 0.00869658 Iteration 76 RMS(Cart)= 0.00009071 RMS(Int)= 0.00862959 Iteration 77 RMS(Cart)= 0.00008925 RMS(Int)= 0.00856369 Iteration 78 RMS(Cart)= 0.00008783 RMS(Int)= 0.00849885 Iteration 79 RMS(Cart)= 0.00008644 RMS(Int)= 0.00843505 Iteration 80 RMS(Cart)= 0.00008509 RMS(Int)= 0.00837226 Iteration 81 RMS(Cart)= 0.00008376 RMS(Int)= 0.00831045 Iteration 82 RMS(Cart)= 0.00008247 RMS(Int)= 0.00824961 Iteration 83 RMS(Cart)= 0.00008121 RMS(Int)= 0.00818971 Iteration 84 RMS(Cart)= 0.00007998 RMS(Int)= 0.00813073 Iteration 85 RMS(Cart)= 0.00007877 RMS(Int)= 0.00807265 Iteration 86 RMS(Cart)= 0.00007760 RMS(Int)= 0.00801545 Iteration 87 RMS(Cart)= 0.00007645 RMS(Int)= 0.00795911 Iteration 88 RMS(Cart)= 0.00007533 RMS(Int)= 0.00790360 Iteration 89 RMS(Cart)= 0.00007423 RMS(Int)= 0.00784891 Iteration 90 RMS(Cart)= 0.00007315 RMS(Int)= 0.00779503 Iteration 91 RMS(Cart)= 0.00007210 RMS(Int)= 0.00774192 Iteration 92 RMS(Cart)= 0.00007107 RMS(Int)= 0.00768959 Iteration 93 RMS(Cart)= 0.00007007 RMS(Int)= 0.00763800 Iteration 94 RMS(Cart)= 0.00006909 RMS(Int)= 0.00758715 Iteration 95 RMS(Cart)= 0.00006812 RMS(Int)= 0.00753702 Iteration 96 RMS(Cart)= 0.00006718 RMS(Int)= 0.00748759 Iteration 97 RMS(Cart)= 0.00006626 RMS(Int)= 0.00743884 Iteration 98 RMS(Cart)= 0.00006535 RMS(Int)= 0.00739078 Iteration 99 RMS(Cart)= 0.00006447 RMS(Int)= 0.00734337 Iteration100 RMS(Cart)= 0.00006360 RMS(Int)= 0.00729660 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 1.83D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00296015 RMS(Int)= 0.01973086 Iteration 2 RMS(Cart)= 0.00058323 RMS(Int)= 0.01929606 Iteration 3 RMS(Cart)= 0.00055289 RMS(Int)= 0.01888391 Iteration 4 RMS(Cart)= 0.00052514 RMS(Int)= 0.01849246 Iteration 5 RMS(Cart)= 0.00049969 RMS(Int)= 0.01812001 Iteration 6 RMS(Cart)= 0.00047626 RMS(Int)= 0.01776504 Iteration 7 RMS(Cart)= 0.00045464 RMS(Int)= 0.01742620 Iteration 8 RMS(Cart)= 0.00043463 RMS(Int)= 0.01710230 Iteration 9 RMS(Cart)= 0.00041606 RMS(Int)= 0.01679226 Iteration 10 RMS(Cart)= 0.00039878 RMS(Int)= 0.01649511 Iteration 11 RMS(Cart)= 0.00038268 RMS(Int)= 0.01620998 Iteration 12 RMS(Cart)= 0.00036765 RMS(Int)= 0.01593607 Iteration 13 RMS(Cart)= 0.00035357 RMS(Int)= 0.01567267 Iteration 14 RMS(Cart)= 0.00034037 RMS(Int)= 0.01541912 Iteration 15 RMS(Cart)= 0.00032797 RMS(Int)= 0.01517482 Iteration 16 RMS(Cart)= 0.00031631 RMS(Int)= 0.01493923 Iteration 17 RMS(Cart)= 0.00030531 RMS(Int)= 0.01471185 Iteration 18 RMS(Cart)= 0.00029494 RMS(Int)= 0.01449222 Iteration 19 RMS(Cart)= 0.00028513 RMS(Int)= 0.01427990 Iteration 20 RMS(Cart)= 0.00027585 RMS(Int)= 0.01407451 Iteration 21 RMS(Cart)= 0.00026706 RMS(Int)= 0.01387568 Iteration 22 RMS(Cart)= 0.00025872 RMS(Int)= 0.01368309 Iteration 23 RMS(Cart)= 0.00025080 RMS(Int)= 0.01349640 Iteration 24 RMS(Cart)= 0.00024326 RMS(Int)= 0.01331534 Iteration 25 RMS(Cart)= 0.00023609 RMS(Int)= 0.01313963 Iteration 26 RMS(Cart)= 0.00022926 RMS(Int)= 0.01296903 Iteration 27 RMS(Cart)= 0.00022274 RMS(Int)= 0.01280328 Iteration 28 RMS(Cart)= 0.00021652 RMS(Int)= 0.01264218 Iteration 29 RMS(Cart)= 0.00021058 RMS(Int)= 0.01248552 Iteration 30 RMS(Cart)= 0.00020490 RMS(Int)= 0.01233310 Iteration 31 RMS(Cart)= 0.00019946 RMS(Int)= 0.01218474 Iteration 32 RMS(Cart)= 0.00019425 RMS(Int)= 0.01204027 Iteration 33 RMS(Cart)= 0.00018925 RMS(Int)= 0.01189952 Iteration 34 RMS(Cart)= 0.00018446 RMS(Int)= 0.01176235 Iteration 35 RMS(Cart)= 0.00017987 RMS(Int)= 0.01162861 Iteration 36 RMS(Cart)= 0.00017545 RMS(Int)= 0.01149817 Iteration 37 RMS(Cart)= 0.00017121 RMS(Int)= 0.01137090 Iteration 38 RMS(Cart)= 0.00016712 RMS(Int)= 0.01124667 Iteration 39 RMS(Cart)= 0.00016320 RMS(Int)= 0.01112538 Iteration 40 RMS(Cart)= 0.00015941 RMS(Int)= 0.01100691 Iteration 41 RMS(Cart)= 0.00015577 RMS(Int)= 0.01089116 Iteration 42 RMS(Cart)= 0.00015226 RMS(Int)= 0.01077803 Iteration 43 RMS(Cart)= 0.00014887 RMS(Int)= 0.01066744 Iteration 44 RMS(Cart)= 0.00014560 RMS(Int)= 0.01055928 Iteration 45 RMS(Cart)= 0.00014244 RMS(Int)= 0.01045348 Iteration 46 RMS(Cart)= 0.00013939 RMS(Int)= 0.01034995 Iteration 47 RMS(Cart)= 0.00013644 RMS(Int)= 0.01024863 Iteration 48 RMS(Cart)= 0.00013359 RMS(Int)= 0.01014943 Iteration 49 RMS(Cart)= 0.00013084 RMS(Int)= 0.01005229 Iteration 50 RMS(Cart)= 0.00012817 RMS(Int)= 0.00995714 Iteration 51 RMS(Cart)= 0.00012559 RMS(Int)= 0.00986391 Iteration 52 RMS(Cart)= 0.00012309 RMS(Int)= 0.00977256 Iteration 53 RMS(Cart)= 0.00012066 RMS(Int)= 0.00968301 Iteration 54 RMS(Cart)= 0.00011832 RMS(Int)= 0.00959521 Iteration 55 RMS(Cart)= 0.00011604 RMS(Int)= 0.00950911 Iteration 56 RMS(Cart)= 0.00011383 RMS(Int)= 0.00942467 Iteration 57 RMS(Cart)= 0.00011169 RMS(Int)= 0.00934182 Iteration 58 RMS(Cart)= 0.00010961 RMS(Int)= 0.00926052 Iteration 59 RMS(Cart)= 0.00010759 RMS(Int)= 0.00918073 Iteration 60 RMS(Cart)= 0.00010562 RMS(Int)= 0.00910241 Iteration 61 RMS(Cart)= 0.00010372 RMS(Int)= 0.00902550 Iteration 62 RMS(Cart)= 0.00010186 RMS(Int)= 0.00894999 Iteration 63 RMS(Cart)= 0.00010006 RMS(Int)= 0.00887581 Iteration 64 RMS(Cart)= 0.00009831 RMS(Int)= 0.00880294 Iteration 65 RMS(Cart)= 0.00009661 RMS(Int)= 0.00873135 Iteration 66 RMS(Cart)= 0.00009495 RMS(Int)= 0.00866099 Iteration 67 RMS(Cart)= 0.00009333 RMS(Int)= 0.00859183 Iteration 68 RMS(Cart)= 0.00009176 RMS(Int)= 0.00852385 Iteration 69 RMS(Cart)= 0.00009023 RMS(Int)= 0.00845701 Iteration 70 RMS(Cart)= 0.00008874 RMS(Int)= 0.00839129 Iteration 71 RMS(Cart)= 0.00008729 RMS(Int)= 0.00832665 Iteration 72 RMS(Cart)= 0.00008587 RMS(Int)= 0.00826306 Iteration 73 RMS(Cart)= 0.00008449 RMS(Int)= 0.00820051 Iteration 74 RMS(Cart)= 0.00008314 RMS(Int)= 0.00813896 Iteration 75 RMS(Cart)= 0.00008183 RMS(Int)= 0.00807839 Iteration 76 RMS(Cart)= 0.00008055 RMS(Int)= 0.00801877 Iteration 77 RMS(Cart)= 0.00007930 RMS(Int)= 0.00796009 Iteration 78 RMS(Cart)= 0.00007808 RMS(Int)= 0.00790232 Iteration 79 RMS(Cart)= 0.00007689 RMS(Int)= 0.00784543 Iteration 80 RMS(Cart)= 0.00007572 RMS(Int)= 0.00778942 Iteration 81 RMS(Cart)= 0.00007459 RMS(Int)= 0.00773425 Iteration 82 RMS(Cart)= 0.00007348 RMS(Int)= 0.00767991 Iteration 83 RMS(Cart)= 0.00007239 RMS(Int)= 0.00762638 Iteration 84 RMS(Cart)= 0.00007133 RMS(Int)= 0.00757364 Iteration 85 RMS(Cart)= 0.00007030 RMS(Int)= 0.00752168 Iteration 86 RMS(Cart)= 0.00006928 RMS(Int)= 0.00747046 Iteration 87 RMS(Cart)= 0.00006829 RMS(Int)= 0.00741999 Iteration 88 RMS(Cart)= 0.00006732 RMS(Int)= 0.00737024 Iteration 89 RMS(Cart)= 0.00006638 RMS(Int)= 0.00732119 Iteration 90 RMS(Cart)= 0.00006545 RMS(Int)= 0.00727284 Iteration 91 RMS(Cart)= 0.00006454 RMS(Int)= 0.00722517 Iteration 92 RMS(Cart)= 0.00006366 RMS(Int)= 0.00717815 Iteration 93 RMS(Cart)= 0.00006279 RMS(Int)= 0.00713178 Iteration 94 RMS(Cart)= 0.00006194 RMS(Int)= 0.00708605 Iteration 95 RMS(Cart)= 0.00006110 RMS(Int)= 0.00704094 Iteration 96 RMS(Cart)= 0.00006029 RMS(Int)= 0.00699644 Iteration 97 RMS(Cart)= 0.00005949 RMS(Int)= 0.00695253 Iteration 98 RMS(Cart)= 0.00005870 RMS(Int)= 0.00690921 Iteration 99 RMS(Cart)= 0.00005794 RMS(Int)= 0.00686646 Iteration100 RMS(Cart)= 0.00005719 RMS(Int)= 0.00682427 New curvilinear step not converged. ITry= 3 IFail=1 DXMaxC= 1.58D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00259013 RMS(Int)= 0.01727147 Iteration 2 RMS(Cart)= 0.00170832 RMS(Int)= 0.01598413 Iteration 3 RMS(Cart)= 0.00162686 RMS(Int)= 0.01475859 Iteration 4 RMS(Cart)= 0.00156528 RMS(Int)= 0.01357981 Iteration 5 RMS(Cart)= 0.00152079 RMS(Int)= 0.01243492 Iteration 6 RMS(Cart)= 0.00149128 RMS(Int)= 0.01131264 Iteration 7 RMS(Cart)= 0.00147528 RMS(Int)= 0.01020285 Iteration 8 RMS(Cart)= 0.00147186 RMS(Int)= 0.00909622 Iteration 9 RMS(Cart)= 0.00148071 RMS(Int)= 0.00798379 Iteration 10 RMS(Cart)= 0.00150234 RMS(Int)= 0.00685646 Iteration 11 RMS(Cart)= 0.00153854 RMS(Int)= 0.00570438 Iteration 12 RMS(Cart)= 0.00159330 RMS(Int)= 0.00451623 Iteration 13 RMS(Cart)= 0.00167473 RMS(Int)= 0.00327972 Iteration 14 RMS(Cart)= 0.00179662 RMS(Int)= 0.00199750 Iteration 15 RMS(Cart)= 0.00191659 RMS(Int)= 0.00092140 Iteration 16 RMS(Cart)= 0.00072061 RMS(Int)= 0.00074682 Iteration 17 RMS(Cart)= 0.00007412 RMS(Int)= 0.00074124 Iteration 18 RMS(Cart)= 0.00000295 RMS(Int)= 0.00074124 Iteration 19 RMS(Cart)= 0.00000001 RMS(Int)= 0.00074124 Iteration 1 RMS(Cart)= 0.00011541 RMS(Int)= 0.00004905 Iteration 2 RMS(Cart)= 0.00002621 RMS(Int)= 0.00005340 Iteration 3 RMS(Cart)= 0.00000653 RMS(Int)= 0.00005569 Iteration 4 RMS(Cart)= 0.00000163 RMS(Int)= 0.00005632 Iteration 5 RMS(Cart)= 0.00000041 RMS(Int)= 0.00005648 ITry= 4 IFail=0 DXMaxC= 2.01D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76633 -0.00233 0.00000 -0.01044 -0.00716 2.75917 R2 2.73167 -0.00394 0.00000 -0.00848 -0.00594 2.72574 R3 4.53534 0.03281 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01437 0.00000 0.00000 0.00000 4.63088 R5 2.05783 -0.00063 0.00000 -0.00259 -0.00181 2.05602 R6 2.74492 -0.00015 0.00000 0.00113 0.00059 2.74551 R7 2.56661 -0.00125 0.00000 -0.00333 -0.00235 2.56425 R8 2.05335 -0.00040 0.00000 -0.00007 -0.00005 2.05330 R9 2.55818 -0.00303 0.00000 -0.00621 -0.00447 2.55371 R10 2.53832 -0.00050 0.00000 -0.00188 -0.00132 2.53700 R11 2.80453 0.00205 0.00000 0.00715 0.00466 2.80919 R12 2.78529 0.00226 0.00000 0.00553 0.00367 2.78896 R13 2.04115 -0.00012 0.00000 -0.00038 -0.00026 2.04088 R14 2.04016 0.00007 0.00000 0.00085 0.00060 2.04076 R15 2.53691 0.00045 0.00000 0.00084 0.00059 2.53750 R16 2.79061 0.00231 0.00000 0.00800 0.00546 2.79608 R17 2.03571 0.00016 0.00000 0.00073 0.00051 2.03622 R18 2.04020 0.00012 0.00000 0.00093 0.00065 2.04085 R19 2.07125 0.00015 0.00000 -0.00048 -0.00034 2.07091 R20 2.06522 -0.00062 0.00000 -0.00343 -0.00240 2.06282 A1 1.89174 0.00288 0.00000 0.00730 -0.00180 1.88994 A2 1.24125 -0.00210 0.00000 0.01730 0.01042 1.25167 A3 3.03909 0.00423 0.00000 0.14050 0.09798 3.13707 A4 2.49414 0.00150 0.00000 -0.00959 -0.00528 2.48886 A5 2.06095 -0.00026 0.00000 -0.00179 -0.00120 2.05975 A6 2.13166 0.00021 0.00000 0.00269 0.00189 2.13354 A7 2.08571 0.00005 0.00000 -0.00042 -0.00036 2.08535 A8 2.06456 -0.00042 0.00000 -0.00347 -0.00239 2.06217 A9 2.07882 0.00127 0.00000 0.00574 0.00385 2.08268 A10 2.13602 -0.00083 0.00000 -0.00309 -0.00207 2.13396 A11 2.15218 -0.00054 0.00000 -0.00062 -0.00040 2.15177 A12 2.09680 0.00138 0.00000 0.00744 0.00522 2.10202 A13 2.03331 -0.00083 0.00000 -0.00595 -0.00431 2.02900 A14 2.15853 -0.00007 0.00000 0.00057 0.00039 2.15893 A15 2.15441 -0.00009 0.00000 -0.00196 -0.00138 2.15303 A16 1.97016 0.00016 0.00000 0.00149 0.00104 1.97120 A17 2.15869 -0.00039 0.00000 -0.00341 -0.00239 2.15630 A18 2.01839 -0.00054 0.00000 0.00366 0.00253 2.02092 A19 2.10609 0.00093 0.00000 -0.00018 -0.00013 2.10596 A20 2.16278 0.00015 0.00000 0.00116 0.00081 2.16359 A21 2.15413 -0.00018 0.00000 -0.00099 -0.00069 2.15344 A22 1.96618 0.00003 0.00000 -0.00021 -0.00014 1.96604 A23 1.75504 -0.00132 0.00000 0.00092 0.00106 1.75609 A24 1.64198 -0.00147 0.00000 -0.00532 -0.00341 1.63857 A25 1.58422 0.00167 0.00000 -0.00670 -0.00522 1.57900 A26 2.14117 0.00006 0.00000 -0.00482 -0.00335 2.13782 A27 2.07965 0.00053 0.00000 0.01655 0.01159 2.09124 A28 2.01872 -0.00020 0.00000 -0.00844 -0.00605 2.01267 A29 1.43591 0.00089 0.00000 -0.01030 -0.00772 1.42819 A30 1.31995 0.00250 0.00000 0.02796 0.01935 1.33930 A31 2.05454 -0.00282 0.00000 -0.04174 -0.02859 2.02595 A32 2.14525 0.00002 0.00000 -0.00325 -0.00207 2.14318 A33 2.11212 -0.00039 0.00000 0.00219 0.00127 2.11339 A34 2.02270 0.00030 0.00000 0.00290 0.00198 2.02468 D1 3.05151 -0.00255 0.00000 -0.09303 -0.06546 2.98605 D2 -0.19787 0.00177 0.00000 0.05379 0.03757 -0.16031 D3 1.15556 -0.00188 0.00000 -0.03049 -0.02150 1.13406 D4 -1.01437 -0.00126 0.00000 -0.02422 -0.01731 -1.03168 D5 -3.03541 -0.00113 0.00000 -0.01492 -0.01066 -3.04607 D6 2.65957 0.00172 0.00000 0.07068 0.04957 2.70914 D7 0.48964 0.00234 0.00000 0.07695 0.05376 0.54340 D8 -1.53140 0.00248 0.00000 0.08625 0.06041 -1.47100 D9 -0.83222 -0.00046 0.00000 -0.06048 -0.04238 -0.87460 D10 1.38314 -0.00172 0.00000 -0.06982 -0.04840 1.33475 D11 -2.94529 -0.00005 0.00000 -0.05091 -0.03588 -2.98117 D12 -0.07485 0.00094 0.00000 -0.02353 -0.01673 -0.09158 D13 -3.12543 0.00071 0.00000 -0.01349 -0.00958 -3.13501 D14 2.96308 0.00094 0.00000 -0.01828 -0.01303 2.95005 D15 -0.08750 0.00072 0.00000 -0.00824 -0.00588 -0.09338 D16 1.57867 0.00200 0.00000 0.01922 0.01297 1.59164 D17 -2.92674 -0.00072 0.00000 0.01174 0.00842 -2.91832 D18 -0.11201 0.00067 0.00000 0.02232 0.01552 -0.09648 D19 -1.45491 0.00202 0.00000 0.01403 0.00930 -1.44561 D20 0.32287 -0.00070 0.00000 0.00655 0.00475 0.32762 D21 3.13760 0.00069 0.00000 0.01713 0.01186 -3.13372 D22 0.95449 0.00303 0.00000 0.01929 0.01280 0.96729 D23 -0.21976 -0.00080 0.00000 -0.00956 -0.00662 -0.22638 D24 3.01012 0.00019 0.00000 -0.03580 -0.02531 2.98481 D25 -2.09219 0.00277 0.00000 0.02975 0.02026 -2.07193 D26 3.01675 -0.00106 0.00000 0.00090 0.00084 3.01758 D27 -0.03656 -0.00007 0.00000 -0.02534 -0.01785 -0.05441 D28 0.01642 -0.00015 0.00000 -0.01797 -0.01263 0.00379 D29 -3.13996 -0.00004 0.00000 -0.00864 -0.00610 3.13712 D30 3.11083 -0.00007 0.00000 0.00474 0.00338 3.11421 D31 -0.04555 0.00005 0.00000 0.01407 0.00991 -0.03565 D32 -0.10615 -0.00019 0.00000 0.01242 0.00893 -0.09722 D33 3.04129 -0.00033 0.00000 -0.00240 -0.00143 3.03985 D34 3.08104 -0.00033 0.00000 -0.00986 -0.00670 3.07434 D35 -0.05471 -0.00047 0.00000 -0.02468 -0.01706 -0.07177 D36 2.23688 -0.00267 0.00000 -0.00615 -0.00350 2.23338 D37 -2.81311 0.00041 0.00000 0.00387 0.00247 -2.81065 D38 0.24438 -0.00056 0.00000 0.02885 0.02025 0.26463 D39 -0.94877 -0.00259 0.00000 0.01517 0.01150 -0.93727 D40 0.28442 0.00050 0.00000 0.02519 0.01747 0.30189 D41 -2.94127 -0.00048 0.00000 0.05017 0.03526 -2.90602 D42 3.13275 -0.00004 0.00000 -0.00342 -0.00238 3.13037 D43 0.00670 0.00007 0.00000 -0.00042 -0.00028 0.00642 D44 -0.01497 0.00010 0.00000 0.01212 0.00847 -0.00649 D45 -3.14102 0.00021 0.00000 0.01512 0.01057 -3.13044 D46 1.59603 -0.00188 0.00000 0.00666 0.00519 1.60122 D47 -0.24188 0.00071 0.00000 0.01038 0.00705 -0.23483 D48 -3.06715 -0.00075 0.00000 -0.00418 -0.00281 -3.06996 D49 -1.53991 -0.00202 0.00000 -0.00767 -0.00485 -1.54476 D50 2.90536 0.00058 0.00000 -0.00395 -0.00298 2.90238 D51 0.08009 -0.00088 0.00000 -0.01851 -0.01284 0.06726 Item Value Threshold Converged? Maximum Force 0.004251 0.000450 NO RMS Force 0.001114 0.000300 NO Maximum Displacement 0.201329 0.001800 NO RMS Displacement 0.025719 0.001200 NO Predicted change in Energy=-1.002574D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.988506 0.092938 -0.105437 2 8 0 0.814530 -0.380848 -0.832876 3 8 0 3.089465 0.183576 -1.032898 4 6 0 -0.070098 -1.385931 1.436123 5 1 0 0.412484 -2.054921 2.145563 6 6 0 -0.878644 -1.976040 0.383111 7 1 0 -0.896613 -3.058986 0.296437 8 6 0 -1.598804 0.289691 -0.332891 9 6 0 -2.508176 0.993145 -1.026115 10 1 0 -2.654149 2.057441 -0.915027 11 1 0 -3.166265 0.552357 -1.760183 12 6 0 -0.689916 0.899093 0.673295 13 6 0 -0.618060 2.219818 0.904802 14 1 0 0.030841 2.667837 1.639145 15 1 0 -1.219929 2.948366 0.382012 16 6 0 0.153917 -0.047607 1.435514 17 1 0 0.769107 0.402298 2.222966 18 6 0 -1.483857 -1.170102 -0.517096 19 1 0 -1.975704 -1.581226 -1.400640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.460089 0.000000 3 O 1.442397 2.352427 0.000000 4 C 2.966700 2.634600 4.306072 0.000000 5 H 3.487713 3.440242 4.720139 1.087997 0.000000 6 C 3.569299 2.624901 4.734439 1.452862 2.186200 7 H 4.291857 3.372801 5.307557 2.186578 2.478134 8 C 3.599895 2.554171 4.741428 2.876467 3.960457 9 C 4.677411 3.600774 5.655885 4.203195 5.280199 10 H 5.105777 4.240723 6.042712 4.905308 5.973523 11 H 5.433315 4.192553 6.308653 4.853822 5.904252 12 C 2.903490 2.483980 4.207942 2.487452 3.479807 13 C 3.512604 3.440247 4.652602 3.685647 4.568906 14 H 3.675068 4.002441 4.760940 4.060104 4.765139 15 H 4.322630 4.086397 5.311959 4.606452 5.550474 16 C 2.400000 2.386013 3.842388 1.356944 2.144839 17 H 2.646526 3.154925 4.004067 2.126300 2.484169 18 C 3.717800 2.450556 4.797267 2.420819 3.386557 19 H 4.493923 3.090093 5.376403 3.422967 4.301557 6 7 8 9 10 6 C 0.000000 7 H 1.086558 0.000000 8 C 2.482907 3.478903 0.000000 9 C 3.668427 4.556978 1.342522 0.000000 10 H 4.594187 5.543862 2.139527 1.079988 0.000000 11 H 4.027370 4.735272 2.136139 1.079921 1.800508 12 C 2.895896 3.981349 1.486559 2.490564 2.778984 13 C 4.236188 5.321040 2.493819 2.967441 2.735654 14 H 4.895955 5.954791 3.492885 4.044108 3.755736 15 H 4.936218 6.016655 2.779062 2.732268 2.129095 16 C 2.427466 3.386668 2.512580 3.772204 4.223921 17 H 3.428796 4.297281 3.485985 4.652549 4.930029 18 C 1.351367 2.138825 1.475852 2.447032 3.456149 19 H 2.131007 2.495653 2.186887 2.655406 3.733096 11 12 13 14 15 11 H 0.000000 12 C 3.489175 0.000000 13 C 4.046716 1.342785 0.000000 14 H 5.123687 2.140283 1.077522 0.000000 15 H 3.757403 2.136651 1.079971 1.795412 0.000000 16 C 4.647155 1.479619 2.453328 2.725848 3.460227 17 H 5.601352 2.185643 2.639161 2.453274 3.718580 18 C 2.709728 2.515739 3.776633 4.655477 4.223723 19 H 2.469592 3.479432 4.648247 5.596522 4.926079 16 17 18 19 16 C 0.000000 17 H 1.095880 0.000000 18 C 2.784778 3.880236 0.000000 19 H 3.864072 4.959726 1.091598 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 1.888920 0.222211 -0.066468 2 8 0 0.777056 -0.276269 -0.870915 3 8 0 3.012413 0.453230 -0.941055 4 6 0 -0.113344 -1.498957 1.286246 5 1 0 0.389969 -2.183045 1.966273 6 6 0 -0.841420 -2.065182 0.163703 7 1 0 -0.780415 -3.137856 0.001664 8 6 0 -1.693270 0.192329 -0.421808 9 6 0 -2.625044 0.880760 -1.100207 10 1 0 -2.849030 1.922063 -0.921623 11 1 0 -3.224685 0.450393 -1.888526 12 6 0 -0.864883 0.787883 0.659371 13 6 0 -0.893870 2.090422 0.984369 14 1 0 -0.303905 2.527345 1.773098 15 1 0 -1.526772 2.812339 0.489789 16 6 0 0.016203 -0.151983 1.387118 17 1 0 0.570580 0.280731 2.227580 18 6 0 -1.469951 -1.239395 -0.701871 19 1 0 -1.900739 -1.618301 -1.630547 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5030730 0.8520695 0.7506206 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6846297066 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999812 0.016664 0.001612 -0.009813 Ang= 2.22 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) = 0.336797760646E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-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 0.003592338 -0.010053535 -0.053352498 2 8 0.009957923 0.002924819 -0.001931477 3 8 0.014773861 0.007626086 0.018894648 4 6 0.000026443 -0.000102440 0.000013872 5 1 0.000038854 0.000016256 -0.000125487 6 6 0.000014200 0.000305301 -0.000358583 7 1 -0.000069880 0.000075879 0.000066713 8 6 -0.001035198 0.000112014 0.000117887 9 6 0.000705436 0.000272501 -0.000208814 10 1 0.000035267 -0.000063342 0.000070332 11 1 0.000026686 -0.000039824 0.000012342 12 6 0.000584065 0.000736493 -0.000197758 13 6 -0.000614575 -0.000255226 0.000140138 14 1 0.000016271 -0.000023616 -0.000036472 15 1 -0.000018176 -0.000095713 -0.000000559 16 6 -0.018746161 0.002334511 0.035579296 17 1 0.000160476 0.000117240 -0.000255130 18 6 -0.009360779 -0.003958389 0.001494164 19 1 -0.000087051 0.000070984 0.000077387 ------------------------------------------------------------------- Cartesian Forces: Max 0.053352498 RMS 0.009766697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032882073 RMS 0.003568368 Search for a saddle point. Step number 91 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 75 90 91 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 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01555 0.00092 0.00267 0.01162 0.01301 Eigenvalues --- 0.01701 0.01892 0.01989 0.02065 0.02152 Eigenvalues --- 0.02483 0.02796 0.03825 0.03986 0.04461 Eigenvalues --- 0.04550 0.06451 0.07867 0.08461 0.08569 Eigenvalues --- 0.08764 0.09333 0.10189 0.10450 0.10765 Eigenvalues --- 0.10845 0.10928 0.13053 0.15011 0.15884 Eigenvalues --- 0.17785 0.26044 0.26231 0.26840 0.26885 Eigenvalues --- 0.26956 0.27722 0.27931 0.28036 0.35704 Eigenvalues --- 0.36800 0.38769 0.40680 0.46404 0.53285 Eigenvalues --- 0.60487 0.66413 0.75366 0.767141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D7 D8 D1 A3 1 0.46865 0.46702 0.43327 0.40211 -0.38641 D41 D12 D25 D14 A31 1 -0.08159 0.07332 -0.07284 0.06503 0.06267 RFO step: Lambda0=6.573001008D-06 Lambda=-3.42165745D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00953681 RMS(Int)= 0.04245086 Iteration 2 RMS(Cart)= 0.00100628 RMS(Int)= 0.04195322 Iteration 3 RMS(Cart)= 0.00097521 RMS(Int)= 0.04147096 Iteration 4 RMS(Cart)= 0.00094575 RMS(Int)= 0.04100327 Iteration 5 RMS(Cart)= 0.00091776 RMS(Int)= 0.04054943 Iteration 6 RMS(Cart)= 0.00089115 RMS(Int)= 0.04010876 Iteration 7 RMS(Cart)= 0.00086582 RMS(Int)= 0.03968062 Iteration 8 RMS(Cart)= 0.00084168 RMS(Int)= 0.03926443 Iteration 9 RMS(Cart)= 0.00081866 RMS(Int)= 0.03885962 Iteration 10 RMS(Cart)= 0.00079668 RMS(Int)= 0.03846569 Iteration 11 RMS(Cart)= 0.00077568 RMS(Int)= 0.03808215 Iteration 12 RMS(Cart)= 0.00075560 RMS(Int)= 0.03770854 Iteration 13 RMS(Cart)= 0.00073638 RMS(Int)= 0.03734444 Iteration 14 RMS(Cart)= 0.00071797 RMS(Int)= 0.03698945 Iteration 15 RMS(Cart)= 0.00070032 RMS(Int)= 0.03664319 Iteration 16 RMS(Cart)= 0.00068339 RMS(Int)= 0.03630530 Iteration 17 RMS(Cart)= 0.00066714 RMS(Int)= 0.03597546 Iteration 18 RMS(Cart)= 0.00065153 RMS(Int)= 0.03565334 Iteration 19 RMS(Cart)= 0.00063652 RMS(Int)= 0.03533864 Iteration 20 RMS(Cart)= 0.00062208 RMS(Int)= 0.03503108 Iteration 21 RMS(Cart)= 0.00060818 RMS(Int)= 0.03473040 Iteration 22 RMS(Cart)= 0.00059480 RMS(Int)= 0.03443634 Iteration 23 RMS(Cart)= 0.00058191 RMS(Int)= 0.03414865 Iteration 24 RMS(Cart)= 0.00056947 RMS(Int)= 0.03386712 Iteration 25 RMS(Cart)= 0.00055748 RMS(Int)= 0.03359152 Iteration 26 RMS(Cart)= 0.00054590 RMS(Int)= 0.03332164 Iteration 27 RMS(Cart)= 0.00053472 RMS(Int)= 0.03305730 Iteration 28 RMS(Cart)= 0.00052392 RMS(Int)= 0.03279830 Iteration 29 RMS(Cart)= 0.00051348 RMS(Int)= 0.03254446 Iteration 30 RMS(Cart)= 0.00050338 RMS(Int)= 0.03229562 Iteration 31 RMS(Cart)= 0.00049361 RMS(Int)= 0.03205161 Iteration 32 RMS(Cart)= 0.00048415 RMS(Int)= 0.03181228 Iteration 33 RMS(Cart)= 0.00047499 RMS(Int)= 0.03157748 Iteration 34 RMS(Cart)= 0.00046611 RMS(Int)= 0.03134707 Iteration 35 RMS(Cart)= 0.00045751 RMS(Int)= 0.03112091 Iteration 36 RMS(Cart)= 0.00044917 RMS(Int)= 0.03089888 Iteration 37 RMS(Cart)= 0.00044108 RMS(Int)= 0.03068085 Iteration 38 RMS(Cart)= 0.00043324 RMS(Int)= 0.03046670 Iteration 39 RMS(Cart)= 0.00042562 RMS(Int)= 0.03025632 Iteration 40 RMS(Cart)= 0.00041822 RMS(Int)= 0.03004959 Iteration 41 RMS(Cart)= 0.00041103 RMS(Int)= 0.02984642 Iteration 42 RMS(Cart)= 0.00040405 RMS(Int)= 0.02964671 Iteration 43 RMS(Cart)= 0.00039726 RMS(Int)= 0.02945035 Iteration 44 RMS(Cart)= 0.00039066 RMS(Int)= 0.02925725 Iteration 45 RMS(Cart)= 0.00038424 RMS(Int)= 0.02906733 Iteration 46 RMS(Cart)= 0.00037799 RMS(Int)= 0.02888050 Iteration 47 RMS(Cart)= 0.00037191 RMS(Int)= 0.02869668 Iteration 48 RMS(Cart)= 0.00036600 RMS(Int)= 0.02851578 Iteration 49 RMS(Cart)= 0.00036023 RMS(Int)= 0.02833773 Iteration 50 RMS(Cart)= 0.00035462 RMS(Int)= 0.02816246 Iteration 51 RMS(Cart)= 0.00034915 RMS(Int)= 0.02798990 Iteration 52 RMS(Cart)= 0.00034381 RMS(Int)= 0.02781997 Iteration 53 RMS(Cart)= 0.00033861 RMS(Int)= 0.02765261 Iteration 54 RMS(Cart)= 0.00033354 RMS(Int)= 0.02748776 Iteration 55 RMS(Cart)= 0.00032860 RMS(Int)= 0.02732536 Iteration 56 RMS(Cart)= 0.00032377 RMS(Int)= 0.02716534 Iteration 57 RMS(Cart)= 0.00031907 RMS(Int)= 0.02700765 Iteration 58 RMS(Cart)= 0.00031447 RMS(Int)= 0.02685223 Iteration 59 RMS(Cart)= 0.00030998 RMS(Int)= 0.02669903 Iteration 60 RMS(Cart)= 0.00030560 RMS(Int)= 0.02654800 Iteration 61 RMS(Cart)= 0.00030132 RMS(Int)= 0.02639909 Iteration 62 RMS(Cart)= 0.00029714 RMS(Int)= 0.02625224 Iteration 63 RMS(Cart)= 0.00029305 RMS(Int)= 0.02610741 Iteration 64 RMS(Cart)= 0.00028905 RMS(Int)= 0.02596456 Iteration 65 RMS(Cart)= 0.00028515 RMS(Int)= 0.02582365 Iteration 66 RMS(Cart)= 0.00028133 RMS(Int)= 0.02568461 Iteration 67 RMS(Cart)= 0.00027759 RMS(Int)= 0.02554743 Iteration 68 RMS(Cart)= 0.00027392 RMS(Int)= 0.02541206 Iteration 69 RMS(Cart)= 0.00027035 RMS(Int)= 0.02527846 Iteration 70 RMS(Cart)= 0.00026685 RMS(Int)= 0.02514659 Iteration 71 RMS(Cart)= 0.00026342 RMS(Int)= 0.02501641 Iteration 72 RMS(Cart)= 0.00026007 RMS(Int)= 0.02488789 Iteration 73 RMS(Cart)= 0.00025679 RMS(Int)= 0.02476100 Iteration 74 RMS(Cart)= 0.00025357 RMS(Int)= 0.02463569 Iteration 75 RMS(Cart)= 0.00025043 RMS(Int)= 0.02451194 Iteration 76 RMS(Cart)= 0.00024734 RMS(Int)= 0.02438971 Iteration 77 RMS(Cart)= 0.00024432 RMS(Int)= 0.02426898 Iteration 78 RMS(Cart)= 0.00024136 RMS(Int)= 0.02414972 Iteration 79 RMS(Cart)= 0.00023845 RMS(Int)= 0.02403189 Iteration 80 RMS(Cart)= 0.00023560 RMS(Int)= 0.02391546 Iteration 81 RMS(Cart)= 0.00023281 RMS(Int)= 0.02380042 Iteration 82 RMS(Cart)= 0.00023008 RMS(Int)= 0.02368673 Iteration 83 RMS(Cart)= 0.00022739 RMS(Int)= 0.02357436 Iteration 84 RMS(Cart)= 0.00022476 RMS(Int)= 0.02346330 Iteration 85 RMS(Cart)= 0.00022218 RMS(Int)= 0.02335352 Iteration 86 RMS(Cart)= 0.00021964 RMS(Int)= 0.02324499 Iteration 87 RMS(Cart)= 0.00021715 RMS(Int)= 0.02313769 Iteration 88 RMS(Cart)= 0.00021471 RMS(Int)= 0.02303159 Iteration 89 RMS(Cart)= 0.00021231 RMS(Int)= 0.02292669 Iteration 90 RMS(Cart)= 0.00020996 RMS(Int)= 0.02282294 Iteration 91 RMS(Cart)= 0.00020765 RMS(Int)= 0.02272034 Iteration 92 RMS(Cart)= 0.00020538 RMS(Int)= 0.02261886 Iteration 93 RMS(Cart)= 0.00020315 RMS(Int)= 0.02251848 Iteration 94 RMS(Cart)= 0.00020096 RMS(Int)= 0.02241918 Iteration 95 RMS(Cart)= 0.00019881 RMS(Int)= 0.02232095 Iteration 96 RMS(Cart)= 0.00019670 RMS(Int)= 0.02222376 Iteration 97 RMS(Cart)= 0.00019462 RMS(Int)= 0.02212760 Iteration 98 RMS(Cart)= 0.00019258 RMS(Int)= 0.02203244 Iteration 99 RMS(Cart)= 0.00019058 RMS(Int)= 0.02193828 Iteration100 RMS(Cart)= 0.00018860 RMS(Int)= 0.02184510 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 1.74D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00858313 RMS(Int)= 0.03820608 Iteration 2 RMS(Cart)= 0.00082266 RMS(Int)= 0.03779924 Iteration 3 RMS(Cart)= 0.00079875 RMS(Int)= 0.03740423 Iteration 4 RMS(Cart)= 0.00077602 RMS(Int)= 0.03702047 Iteration 5 RMS(Cart)= 0.00075439 RMS(Int)= 0.03664741 Iteration 6 RMS(Cart)= 0.00073377 RMS(Int)= 0.03628455 Iteration 7 RMS(Cart)= 0.00071412 RMS(Int)= 0.03593142 Iteration 8 RMS(Cart)= 0.00069535 RMS(Int)= 0.03558757 Iteration 9 RMS(Cart)= 0.00067742 RMS(Int)= 0.03525259 Iteration 10 RMS(Cart)= 0.00066027 RMS(Int)= 0.03492609 Iteration 11 RMS(Cart)= 0.00064385 RMS(Int)= 0.03460772 Iteration 12 RMS(Cart)= 0.00062812 RMS(Int)= 0.03429713 Iteration 13 RMS(Cart)= 0.00061305 RMS(Int)= 0.03399400 Iteration 14 RMS(Cart)= 0.00059858 RMS(Int)= 0.03369802 Iteration 15 RMS(Cart)= 0.00058469 RMS(Int)= 0.03340892 Iteration 16 RMS(Cart)= 0.00057134 RMS(Int)= 0.03312641 Iteration 17 RMS(Cart)= 0.00055851 RMS(Int)= 0.03285026 Iteration 18 RMS(Cart)= 0.00054617 RMS(Int)= 0.03258021 Iteration 19 RMS(Cart)= 0.00053428 RMS(Int)= 0.03231604 Iteration 20 RMS(Cart)= 0.00052283 RMS(Int)= 0.03205753 Iteration 21 RMS(Cart)= 0.00051179 RMS(Int)= 0.03180449 Iteration 22 RMS(Cart)= 0.00050115 RMS(Int)= 0.03155671 Iteration 23 RMS(Cart)= 0.00049088 RMS(Int)= 0.03131401 Iteration 24 RMS(Cart)= 0.00048096 RMS(Int)= 0.03107621 Iteration 25 RMS(Cart)= 0.00047138 RMS(Int)= 0.03084316 Iteration 26 RMS(Cart)= 0.00046212 RMS(Int)= 0.03061468 Iteration 27 RMS(Cart)= 0.00045317 RMS(Int)= 0.03039063 Iteration 28 RMS(Cart)= 0.00044451 RMS(Int)= 0.03017087 Iteration 29 RMS(Cart)= 0.00043612 RMS(Int)= 0.02995525 Iteration 30 RMS(Cart)= 0.00042801 RMS(Int)= 0.02974365 Iteration 31 RMS(Cart)= 0.00042014 RMS(Int)= 0.02953594 Iteration 32 RMS(Cart)= 0.00041252 RMS(Int)= 0.02933200 Iteration 33 RMS(Cart)= 0.00040513 RMS(Int)= 0.02913171 Iteration 34 RMS(Cart)= 0.00039796 RMS(Int)= 0.02893497 Iteration 35 RMS(Cart)= 0.00039101 RMS(Int)= 0.02874167 Iteration 36 RMS(Cart)= 0.00038426 RMS(Int)= 0.02855171 Iteration 37 RMS(Cart)= 0.00037770 RMS(Int)= 0.02836499 Iteration 38 RMS(Cart)= 0.00037133 RMS(Int)= 0.02818142 Iteration 39 RMS(Cart)= 0.00036514 RMS(Int)= 0.02800091 Iteration 40 RMS(Cart)= 0.00035913 RMS(Int)= 0.02782338 Iteration 41 RMS(Cart)= 0.00035328 RMS(Int)= 0.02764874 Iteration 42 RMS(Cart)= 0.00034758 RMS(Int)= 0.02747691 Iteration 43 RMS(Cart)= 0.00034205 RMS(Int)= 0.02730783 Iteration 44 RMS(Cart)= 0.00033666 RMS(Int)= 0.02714141 Iteration 45 RMS(Cart)= 0.00033141 RMS(Int)= 0.02697758 Iteration 46 RMS(Cart)= 0.00032626 RMS(Int)= 0.02681630 Iteration 47 RMS(Cart)= 0.00032128 RMS(Int)= 0.02665749 Iteration 48 RMS(Cart)= 0.00031643 RMS(Int)= 0.02650107 Iteration 49 RMS(Cart)= 0.00031170 RMS(Int)= 0.02634699 Iteration 50 RMS(Cart)= 0.00030709 RMS(Int)= 0.02619519 Iteration 51 RMS(Cart)= 0.00030259 RMS(Int)= 0.02604562 Iteration 52 RMS(Cart)= 0.00029821 RMS(Int)= 0.02589821 Iteration 53 RMS(Cart)= 0.00029393 RMS(Int)= 0.02575292 Iteration 54 RMS(Cart)= 0.00028975 RMS(Int)= 0.02560970 Iteration 55 RMS(Cart)= 0.00028567 RMS(Int)= 0.02546850 Iteration 56 RMS(Cart)= 0.00028168 RMS(Int)= 0.02532926 Iteration 57 RMS(Cart)= 0.00027779 RMS(Int)= 0.02519195 Iteration 58 RMS(Cart)= 0.00027399 RMS(Int)= 0.02505652 Iteration 59 RMS(Cart)= 0.00027028 RMS(Int)= 0.02492293 Iteration 60 RMS(Cart)= 0.00026664 RMS(Int)= 0.02479113 Iteration 61 RMS(Cart)= 0.00026309 RMS(Int)= 0.02466109 Iteration 62 RMS(Cart)= 0.00025962 RMS(Int)= 0.02453277 Iteration 63 RMS(Cart)= 0.00025622 RMS(Int)= 0.02440612 Iteration 64 RMS(Cart)= 0.00025290 RMS(Int)= 0.02428112 Iteration 65 RMS(Cart)= 0.00024965 RMS(Int)= 0.02415772 Iteration 66 RMS(Cart)= 0.00024647 RMS(Int)= 0.02403590 Iteration 67 RMS(Cart)= 0.00024336 RMS(Int)= 0.02391562 Iteration 68 RMS(Cart)= 0.00024031 RMS(Int)= 0.02379684 Iteration 69 RMS(Cart)= 0.00023732 RMS(Int)= 0.02367955 Iteration 70 RMS(Cart)= 0.00023440 RMS(Int)= 0.02356369 Iteration 71 RMS(Cart)= 0.00023154 RMS(Int)= 0.02344926 Iteration 72 RMS(Cart)= 0.00022873 RMS(Int)= 0.02333621 Iteration 73 RMS(Cart)= 0.00022598 RMS(Int)= 0.02322452 Iteration 74 RMS(Cart)= 0.00022329 RMS(Int)= 0.02311416 Iteration 75 RMS(Cart)= 0.00022064 RMS(Int)= 0.02300511 Iteration 76 RMS(Cart)= 0.00021805 RMS(Int)= 0.02289734 Iteration 77 RMS(Cart)= 0.00021552 RMS(Int)= 0.02279082 Iteration 78 RMS(Cart)= 0.00021302 RMS(Int)= 0.02268554 Iteration 79 RMS(Cart)= 0.00021058 RMS(Int)= 0.02258146 Iteration 80 RMS(Cart)= 0.00020819 RMS(Int)= 0.02247857 Iteration 81 RMS(Cart)= 0.00020583 RMS(Int)= 0.02237684 Iteration 82 RMS(Cart)= 0.00020353 RMS(Int)= 0.02227626 Iteration 83 RMS(Cart)= 0.00020126 RMS(Int)= 0.02217679 Iteration 84 RMS(Cart)= 0.00019904 RMS(Int)= 0.02207842 Iteration 85 RMS(Cart)= 0.00019686 RMS(Int)= 0.02198113 Iteration 86 RMS(Cart)= 0.00019471 RMS(Int)= 0.02188490 Iteration 87 RMS(Cart)= 0.00019261 RMS(Int)= 0.02178971 Iteration 88 RMS(Cart)= 0.00019054 RMS(Int)= 0.02169554 Iteration 89 RMS(Cart)= 0.00018851 RMS(Int)= 0.02160238 Iteration 90 RMS(Cart)= 0.00018652 RMS(Int)= 0.02151020 Iteration 91 RMS(Cart)= 0.00018456 RMS(Int)= 0.02141899 Iteration 92 RMS(Cart)= 0.00018263 RMS(Int)= 0.02132873 Iteration 93 RMS(Cart)= 0.00018074 RMS(Int)= 0.02123941 Iteration 94 RMS(Cart)= 0.00017888 RMS(Int)= 0.02115101 Iteration 95 RMS(Cart)= 0.00017705 RMS(Int)= 0.02106351 Iteration 96 RMS(Cart)= 0.00017525 RMS(Int)= 0.02097690 Iteration 97 RMS(Cart)= 0.00017349 RMS(Int)= 0.02089117 Iteration 98 RMS(Cart)= 0.00017175 RMS(Int)= 0.02080629 Iteration 99 RMS(Cart)= 0.00017004 RMS(Int)= 0.02072226 Iteration100 RMS(Cart)= 0.00016836 RMS(Int)= 0.02063906 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 1.50D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.02533719 RMS(Int)= 0.02518156 Iteration 2 RMS(Cart)= 0.03391160 RMS(Int)= 0.00851589 Iteration 3 RMS(Cart)= 0.01351838 RMS(Int)= 0.00213290 Iteration 4 RMS(Cart)= 0.00268590 RMS(Int)= 0.00055459 Iteration 5 RMS(Cart)= 0.00089441 RMS(Int)= 0.00030004 Iteration 6 RMS(Cart)= 0.00001537 RMS(Int)= 0.00029919 Iteration 7 RMS(Cart)= 0.00000005 RMS(Int)= 0.00029919 Iteration 1 RMS(Cart)= 0.00000985 RMS(Int)= 0.00000454 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000495 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000516 ITry= 3 IFail=0 DXMaxC= 2.62D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75917 0.00101 0.00000 0.00011 0.00001 2.75918 R2 2.72574 -0.00039 0.00000 -0.00044 -0.00035 2.72539 R3 4.53534 0.03288 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01314 0.00000 0.00000 0.00000 4.63088 R5 2.05602 -0.00007 0.00000 -0.00021 -0.00017 2.05585 R6 2.74551 0.00023 0.00000 -0.00072 -0.00046 2.74505 R7 2.56425 -0.00016 0.00000 -0.00043 -0.00026 2.56399 R8 2.05330 -0.00008 0.00000 0.00012 0.00010 2.05339 R9 2.55371 -0.00013 0.00000 -0.00073 -0.00055 2.55316 R10 2.53700 -0.00037 0.00000 -0.00011 -0.00009 2.53691 R11 2.80919 0.00013 0.00000 0.00226 0.00175 2.81094 R12 2.78896 0.00043 0.00000 -0.00014 -0.00013 2.78882 R13 2.04088 -0.00006 0.00000 -0.00047 -0.00038 2.04051 R14 2.04076 -0.00001 0.00000 0.00005 0.00004 2.04080 R15 2.53750 -0.00038 0.00000 -0.00090 -0.00072 2.53677 R16 2.79608 0.00040 0.00000 0.00038 0.00028 2.79635 R17 2.03622 -0.00002 0.00000 0.00030 0.00024 2.03646 R18 2.04085 -0.00005 0.00000 -0.00002 -0.00001 2.04084 R19 2.07091 -0.00005 0.00000 -0.00061 -0.00048 2.07043 R20 2.06282 -0.00005 0.00000 0.00048 0.00039 2.06321 A1 1.88994 0.00318 0.00000 -0.00319 -0.00236 1.88758 A2 1.25167 -0.00318 0.00000 0.00322 0.00234 1.25401 A3 3.13707 0.00067 0.00000 0.00538 0.00427 3.14134 A4 2.48886 0.00184 0.00000 0.00281 0.00181 2.49067 A5 2.05975 0.00000 0.00000 -0.00121 -0.00083 2.05892 A6 2.13354 0.00021 0.00000 -0.00010 0.00006 2.13360 A7 2.08535 -0.00021 0.00000 0.00144 0.00088 2.08623 A8 2.06217 -0.00004 0.00000 -0.00129 -0.00087 2.06130 A9 2.08268 0.00031 0.00000 0.00340 0.00238 2.08506 A10 2.13396 -0.00023 0.00000 -0.00164 -0.00115 2.13281 A11 2.15177 -0.00045 0.00000 -0.00406 -0.00261 2.14917 A12 2.10202 0.00045 0.00000 0.00242 0.00258 2.10459 A13 2.02900 0.00000 0.00000 0.00230 0.00038 2.02939 A14 2.15893 -0.00007 0.00000 0.00015 0.00012 2.15905 A15 2.15303 -0.00002 0.00000 -0.00072 -0.00057 2.15246 A16 1.97120 0.00008 0.00000 0.00055 0.00044 1.97164 A17 2.15630 -0.00038 0.00000 -0.00257 -0.00137 2.15493 A18 2.02092 -0.00010 0.00000 0.00368 0.00152 2.02243 A19 2.10596 0.00049 0.00000 -0.00117 -0.00025 2.10571 A20 2.16359 0.00003 0.00000 -0.00082 -0.00065 2.16294 A21 2.15344 -0.00009 0.00000 -0.00020 -0.00016 2.15328 A22 1.96604 0.00007 0.00000 0.00101 0.00081 1.96684 A23 1.75609 -0.00105 0.00000 0.00786 0.00631 1.76241 A24 1.63857 -0.00100 0.00000 0.00621 0.00504 1.64361 A25 1.57900 0.00129 0.00000 -0.01061 -0.00848 1.57052 A26 2.13782 0.00026 0.00000 -0.00478 -0.00435 2.13347 A27 2.09124 0.00011 0.00000 0.00284 0.00240 2.09363 A28 2.01267 -0.00011 0.00000 0.00072 0.00096 2.01363 A29 1.42819 0.00129 0.00000 0.00650 0.00532 1.43351 A30 1.33930 0.00161 0.00000 -0.03142 -0.02555 1.31375 A31 2.02595 -0.00237 0.00000 0.02161 0.01736 2.04330 A32 2.14318 -0.00019 0.00000 0.00706 0.00493 2.14811 A33 2.11339 0.00012 0.00000 -0.00365 -0.00280 2.11059 A34 2.02468 0.00000 0.00000 -0.00292 -0.00175 2.02293 D1 2.98605 -0.00035 0.00000 0.04577 0.03657 3.02262 D2 -0.16031 0.00035 0.00000 0.05144 0.04107 -0.11924 D3 1.13406 -0.00034 0.00000 -0.02921 -0.02313 1.11093 D4 -1.03168 -0.00012 0.00000 -0.02758 -0.02135 -1.05303 D5 -3.04607 -0.00007 0.00000 -0.02772 -0.02183 -3.06790 D6 2.70914 -0.00007 0.00000 -0.01849 -0.01499 2.69415 D7 0.54340 0.00015 0.00000 -0.01686 -0.01321 0.53019 D8 -1.47100 0.00021 0.00000 -0.01700 -0.01369 -1.48468 D9 -0.87460 0.00061 0.00000 -0.04550 -0.03638 -0.91098 D10 1.33475 -0.00068 0.00000 -0.02931 -0.02392 1.31082 D11 -2.98117 0.00014 0.00000 -0.04723 -0.03820 -3.01937 D12 -0.09158 0.00092 0.00000 0.04171 0.03337 -0.05822 D13 -3.13501 0.00046 0.00000 0.03659 0.02926 -3.10575 D14 2.95005 0.00098 0.00000 0.04318 0.03457 2.98462 D15 -0.09338 0.00051 0.00000 0.03806 0.03046 -0.06292 D16 1.59164 0.00131 0.00000 -0.01182 -0.00942 1.58222 D17 -2.91832 -0.00056 0.00000 -0.00032 -0.00031 -2.91863 D18 -0.09648 0.00039 0.00000 -0.00474 -0.00380 -0.10028 D19 -1.44561 0.00127 0.00000 -0.01329 -0.01062 -1.45623 D20 0.32762 -0.00060 0.00000 -0.00179 -0.00151 0.32611 D21 -3.13372 0.00035 0.00000 -0.00621 -0.00500 -3.13873 D22 0.96729 0.00274 0.00000 -0.02144 -0.01727 0.95002 D23 -0.22638 -0.00034 0.00000 0.01612 0.01305 -0.21333 D24 2.98481 0.00075 0.00000 0.00737 0.00594 2.99075 D25 -2.07193 0.00224 0.00000 -0.02681 -0.02158 -2.09351 D26 3.01758 -0.00084 0.00000 0.01074 0.00874 3.02632 D27 -0.05441 0.00025 0.00000 0.00200 0.00162 -0.05279 D28 0.00379 0.00006 0.00000 -0.00561 -0.00450 -0.00071 D29 3.13712 0.00009 0.00000 -0.00765 -0.00613 3.13100 D30 3.11421 -0.00012 0.00000 0.02114 0.01692 3.13113 D31 -0.03565 -0.00009 0.00000 0.01911 0.01529 -0.02035 D32 -0.09722 -0.00042 0.00000 0.17160 0.13729 0.04007 D33 3.03985 -0.00059 0.00000 0.15680 0.12547 -3.11786 D34 3.07434 -0.00026 0.00000 0.14588 0.11669 -3.09215 D35 -0.07177 -0.00043 0.00000 0.13107 0.10487 0.03310 D36 2.23338 -0.00250 0.00000 -0.10961 -0.08758 2.14580 D37 -2.81065 0.00047 0.00000 -0.12859 -0.10295 -2.91360 D38 0.26463 -0.00056 0.00000 -0.12032 -0.09622 0.16841 D39 -0.93727 -0.00267 0.00000 -0.08479 -0.06763 -1.00490 D40 0.30189 0.00030 0.00000 -0.10377 -0.08300 0.21889 D41 -2.90602 -0.00073 0.00000 -0.09549 -0.07628 -2.98229 D42 3.13037 -0.00006 0.00000 0.00186 0.00150 3.13187 D43 0.00642 -0.00007 0.00000 0.00238 0.00192 0.00834 D44 -0.00649 0.00012 0.00000 0.01735 0.01386 0.00737 D45 -3.13044 0.00011 0.00000 0.01787 0.01428 -3.11616 D46 1.60122 -0.00133 0.00000 -0.07281 -0.05832 1.54289 D47 -0.23483 0.00055 0.00000 -0.08537 -0.06829 -0.30312 D48 -3.06996 -0.00039 0.00000 -0.08156 -0.06525 -3.13521 D49 -1.54476 -0.00150 0.00000 -0.08715 -0.06979 -1.61455 D50 2.90238 0.00038 0.00000 -0.09972 -0.07976 2.82262 D51 0.06726 -0.00056 0.00000 -0.09590 -0.07672 -0.00946 Item Value Threshold Converged? Maximum Force 0.000573 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.262162 0.001800 NO RMS Displacement 0.076319 0.001200 NO Predicted change in Energy=-1.853515D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.965544 0.104195 -0.170297 2 8 0 0.781769 -0.404928 -0.856848 3 8 0 3.037909 0.194047 -1.130472 4 6 0 -0.043342 -1.382847 1.440385 5 1 0 0.467871 -2.050386 2.130746 6 6 0 -0.895786 -1.975901 0.424648 7 1 0 -0.941787 -3.059845 0.364097 8 6 0 -1.582286 0.289637 -0.334171 9 6 0 -2.416590 1.009995 -1.100504 10 1 0 -2.515419 2.083179 -1.033767 11 1 0 -3.053650 0.574320 -1.855896 12 6 0 -0.697019 0.895658 0.696193 13 6 0 -0.684508 2.207031 0.982879 14 1 0 -0.052648 2.652596 1.733578 15 1 0 -1.322140 2.928265 0.493420 16 6 0 0.180847 -0.044754 1.427412 17 1 0 0.824786 0.409478 2.188599 18 6 0 -1.512089 -1.177774 -0.474556 19 1 0 -2.042825 -1.601071 -1.329641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.460096 0.000000 3 O 1.442213 2.350278 0.000000 4 C 2.973417 2.629527 4.311613 0.000000 5 H 3.489992 3.425169 4.719971 1.087908 0.000000 6 C 3.587195 2.631422 4.754054 1.452617 2.185379 7 H 4.330046 3.392630 5.353460 2.185846 2.475317 8 C 3.556450 2.518803 4.689290 2.883506 3.969215 9 C 4.570432 3.505835 5.515272 4.220677 5.303492 10 H 4.974031 4.134420 5.866653 4.924016 6.000043 11 H 5.315502 4.082580 6.146376 4.874210 5.931568 12 C 2.909718 2.508042 4.216474 2.484493 3.477656 13 C 3.574144 3.515238 4.730195 3.675273 4.557541 14 H 3.767251 4.093289 4.878400 4.046091 4.748339 15 H 4.384604 4.166513 5.396573 4.595406 5.538226 16 C 2.400000 2.389284 3.842213 1.356806 2.144672 17 H 2.637975 3.152754 3.995067 2.127416 2.486295 18 C 3.718863 2.450556 4.797353 2.422039 3.386634 19 H 4.507663 3.103647 5.392214 3.423244 4.298809 6 7 8 9 10 6 C 0.000000 7 H 1.086608 0.000000 8 C 2.485910 3.480926 0.000000 9 C 3.681644 4.569868 1.342477 0.000000 10 H 4.607202 5.557071 2.139384 1.079789 0.000000 11 H 4.044858 4.753471 2.135790 1.079942 1.800623 12 C 2.891210 3.976959 1.487484 2.489601 2.776607 13 C 4.225303 5.309338 2.493396 2.962007 2.726616 14 H 4.883356 5.941215 3.492700 4.039601 3.748023 15 H 4.923144 6.001571 2.777578 2.723632 2.114329 16 C 2.427756 3.388468 2.514683 3.774855 4.225559 17 H 3.429567 4.299511 3.488944 4.656752 4.933750 18 C 1.351074 2.137937 1.475782 2.448728 3.457340 19 H 2.129254 2.491798 2.185825 2.647616 3.726202 11 12 13 14 15 11 H 0.000000 12 C 3.488570 0.000000 13 C 4.041933 1.342402 0.000000 14 H 5.119528 2.139676 1.077648 0.000000 15 H 3.749463 2.136208 1.079964 1.795994 0.000000 16 C 4.650304 1.479765 2.452955 2.724694 3.459791 17 H 5.606013 2.186216 2.638736 2.451228 3.718496 18 C 2.711889 2.516766 3.777024 4.655917 4.222868 19 H 2.455816 3.485520 4.657726 5.606942 4.935364 16 17 18 19 16 C 0.000000 17 H 1.095624 0.000000 18 C 2.786978 3.882364 0.000000 19 H 3.868873 4.964224 1.091802 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 1.877705 0.236819 -0.058047 2 8 0 0.779093 -0.281297 -0.868286 3 8 0 2.998906 0.488431 -0.929585 4 6 0 -0.115833 -1.526386 1.267896 5 1 0 0.397855 -2.221665 1.928393 6 6 0 -0.857939 -2.074592 0.145913 7 1 0 -0.821814 -3.148462 -0.015996 8 6 0 -1.656985 0.202881 -0.449397 9 6 0 -2.491329 0.936589 -1.202912 10 1 0 -2.671234 1.989638 -1.045854 11 1 0 -3.046703 0.534025 -2.037045 12 6 0 -0.884059 0.764733 0.690567 13 6 0 -0.984093 2.040691 1.095497 14 1 0 -0.434312 2.453184 1.925506 15 1 0 -1.640091 2.761785 0.630725 16 6 0 0.011709 -0.181320 1.392201 17 1 0 0.572231 0.239576 2.234254 18 6 0 -1.472550 -1.236585 -0.717452 19 1 0 -1.916728 -1.610326 -1.642144 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4692448 0.8573206 0.7623434 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7364303832 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 -0.010679 0.007566 -0.000955 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) = 0.335042994712E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-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 0.002026769 -0.011211404 -0.053217485 2 8 0.009726614 0.003106209 -0.001842198 3 8 0.015624456 0.008446857 0.018195477 4 6 0.000012953 -0.000026401 0.000008561 5 1 0.000007559 -0.000009149 0.000000013 6 6 0.000065876 -0.000033228 -0.000015386 7 1 -0.000003882 0.000003250 0.000003197 8 6 -0.000094728 -0.000015299 0.000304969 9 6 0.000179531 0.000031838 -0.000158331 10 1 -0.000005939 0.000007010 0.000019846 11 1 0.000004804 -0.000001146 0.000003301 12 6 0.000051779 0.000125302 -0.000178205 13 6 -0.000158420 -0.000053019 0.000093165 14 1 0.000009111 0.000000483 -0.000014386 15 1 -0.000009348 -0.000014735 0.000007994 16 6 -0.017660679 0.002834192 0.035277586 17 1 0.000055417 0.000045946 -0.000089544 18 6 -0.009812464 -0.003294641 0.001631581 19 1 -0.000019408 0.000057935 -0.000030155 ------------------------------------------------------------------- Cartesian Forces: Max 0.053217485 RMS 0.009724825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032822352 RMS 0.003558897 Search for a saddle point. Step number 92 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 71 72 73 74 75 88 89 90 91 92 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 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01570 0.00102 0.00247 0.01160 0.01306 Eigenvalues --- 0.01701 0.01893 0.01988 0.02066 0.02149 Eigenvalues --- 0.02479 0.02797 0.03809 0.03976 0.04460 Eigenvalues --- 0.04550 0.06447 0.07859 0.08452 0.08569 Eigenvalues --- 0.08756 0.09389 0.10217 0.10457 0.10768 Eigenvalues --- 0.10851 0.10936 0.13065 0.15111 0.15892 Eigenvalues --- 0.17808 0.26051 0.26235 0.26841 0.26886 Eigenvalues --- 0.26959 0.27723 0.27931 0.28037 0.35703 Eigenvalues --- 0.36853 0.38746 0.40793 0.46416 0.53283 Eigenvalues --- 0.60533 0.66423 0.75378 0.767171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D7 D8 D1 A3 1 0.46692 0.46592 0.43166 0.40605 -0.38978 D41 D12 D25 D14 A31 1 -0.08026 0.07263 -0.07150 0.06404 0.06155 RFO step: Lambda0=6.285982748D-07 Lambda=-4.34396086D-05. Linear search not attempted -- option 19 set. SLEqS3 Cycle: 166 Max:0.250609E-02 RMS:0.507169E-03 Conv:0.446921E-04 New curvilinear step failed, DQL= 5.44D+00 SP=-4.56D-02. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.03431744 RMS(Int)= 0.00102262 Iteration 2 RMS(Cart)= 0.00046969 RMS(Int)= 0.00007508 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00006131 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00006131 Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000107 ITry= 2 IFail=0 DXMaxC= 1.22D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75918 0.00104 0.00000 0.00037 0.00031 2.75949 R2 2.72539 0.00003 0.00000 0.00027 0.00024 2.72563 R3 4.53534 0.03282 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01318 0.00000 0.00000 0.00000 4.63088 R5 2.05585 0.00001 0.00000 0.00007 0.00007 2.05591 R6 2.74505 0.00014 0.00000 -0.00007 -0.00003 2.74502 R7 2.56399 -0.00014 0.00000 0.00011 0.00012 2.56411 R8 2.05339 0.00000 0.00000 0.00006 0.00005 2.05344 R9 2.55316 0.00025 0.00000 0.00031 0.00029 2.55345 R10 2.53691 -0.00001 0.00000 0.00028 0.00026 2.53717 R11 2.81094 -0.00002 0.00000 -0.00023 -0.00022 2.81072 R12 2.78882 0.00004 0.00000 -0.00056 -0.00051 2.78832 R13 2.04051 0.00001 0.00000 -0.00006 -0.00005 2.04046 R14 2.04080 0.00000 0.00000 -0.00004 -0.00003 2.04076 R15 2.53677 -0.00005 0.00000 -0.00019 -0.00017 2.53660 R16 2.79635 0.00007 0.00000 -0.00022 -0.00020 2.79615 R17 2.03646 0.00000 0.00000 0.00011 0.00010 2.03656 R18 2.04084 -0.00001 0.00000 0.00000 0.00000 2.04083 R19 2.07043 -0.00001 0.00000 -0.00014 -0.00013 2.07030 R20 2.06321 0.00001 0.00000 0.00039 0.00035 2.06355 A1 1.88758 0.00349 0.00000 -0.00039 -0.00030 1.88728 A2 1.25401 -0.00349 0.00000 0.00039 0.00030 1.25432 A3 3.14134 0.00020 0.00000 -0.00016 -0.00015 3.14118 A4 2.49067 0.00208 0.00000 0.00121 0.00099 2.49166 A5 2.05892 0.00005 0.00000 -0.00008 -0.00005 2.05887 A6 2.13360 0.00019 0.00000 0.00006 0.00008 2.13368 A7 2.08623 -0.00024 0.00000 0.00008 0.00002 2.08625 A8 2.06130 0.00005 0.00000 -0.00001 0.00002 2.06133 A9 2.08506 0.00012 0.00000 0.00050 0.00038 2.08544 A10 2.13281 -0.00013 0.00000 -0.00033 -0.00026 2.13254 A11 2.14917 -0.00006 0.00000 -0.00038 -0.00022 2.14895 A12 2.10459 0.00004 0.00000 0.00056 0.00064 2.10523 A13 2.02939 0.00001 0.00000 -0.00010 -0.00039 2.02900 A14 2.15905 -0.00001 0.00000 0.00007 0.00006 2.15911 A15 2.15246 0.00000 0.00000 -0.00009 -0.00008 2.15238 A16 1.97164 0.00001 0.00000 0.00001 0.00001 1.97165 A17 2.15493 -0.00003 0.00000 0.00052 0.00061 2.15554 A18 2.02243 -0.00005 0.00000 -0.00027 -0.00054 2.02189 A19 2.10571 0.00007 0.00000 -0.00032 -0.00015 2.10556 A20 2.16294 0.00001 0.00000 -0.00034 -0.00031 2.16263 A21 2.15328 -0.00001 0.00000 0.00008 0.00007 2.15335 A22 1.96684 0.00001 0.00000 0.00026 0.00023 1.96708 A23 1.76241 -0.00092 0.00000 0.00391 0.00352 1.76593 A24 1.64361 -0.00093 0.00000 0.00279 0.00253 1.64614 A25 1.57052 0.00120 0.00000 -0.00486 -0.00437 1.56614 A26 2.13347 0.00034 0.00000 -0.00214 -0.00204 2.13143 A27 2.09363 -0.00001 0.00000 0.00087 0.00081 2.09445 A28 2.01363 -0.00011 0.00000 0.00063 0.00065 2.01428 A29 1.43351 0.00136 0.00000 0.00242 0.00221 1.43571 A30 1.31375 0.00141 0.00000 -0.01290 -0.01169 1.30206 A31 2.04330 -0.00228 0.00000 0.00788 0.00711 2.05041 A32 2.14811 -0.00010 0.00000 0.00227 0.00189 2.15000 A33 2.11059 0.00007 0.00000 -0.00111 -0.00097 2.10962 A34 2.02293 -0.00003 0.00000 -0.00091 -0.00070 2.02222 D1 3.02262 -0.00005 0.00000 0.02228 0.02004 3.04267 D2 -0.11924 0.00016 0.00000 0.02211 0.01988 -0.09935 D3 1.11093 -0.00012 0.00000 -0.01195 -0.01070 1.10023 D4 -1.05303 -0.00001 0.00000 -0.01136 -0.01008 -1.06311 D5 -3.06790 0.00004 0.00000 -0.01170 -0.01046 -3.07836 D6 2.69415 -0.00008 0.00000 -0.00929 -0.00840 2.68575 D7 0.53019 0.00003 0.00000 -0.00871 -0.00778 0.52241 D8 -1.48468 0.00007 0.00000 -0.00905 -0.00816 -1.49284 D9 -0.91098 0.00062 0.00000 -0.02044 -0.01840 -0.92938 D10 1.31082 -0.00061 0.00000 -0.01418 -0.01286 1.29796 D11 -3.01937 0.00017 0.00000 -0.02156 -0.01949 -3.03886 D12 -0.05822 0.00080 0.00000 0.01545 0.01390 -0.04431 D13 -3.10575 0.00035 0.00000 0.01359 0.01223 -3.09352 D14 2.98462 0.00086 0.00000 0.01619 0.01457 2.99919 D15 -0.06292 0.00041 0.00000 0.01433 0.01289 -0.05003 D16 1.58222 0.00120 0.00000 -0.00436 -0.00392 1.57830 D17 -2.91863 -0.00046 0.00000 0.00104 0.00092 -2.91771 D18 -0.10028 0.00034 0.00000 -0.00119 -0.00107 -0.10136 D19 -1.45623 0.00115 0.00000 -0.00512 -0.00461 -1.46083 D20 0.32611 -0.00052 0.00000 0.00028 0.00023 0.32634 D21 -3.13873 0.00029 0.00000 -0.00195 -0.00176 -3.14049 D22 0.95002 0.00258 0.00000 -0.00824 -0.00744 0.94259 D23 -0.21333 -0.00030 0.00000 0.00724 0.00655 -0.20679 D24 2.99075 0.00073 0.00000 0.00232 0.00209 2.99284 D25 -2.09351 0.00210 0.00000 -0.01020 -0.00920 -2.10271 D26 3.02632 -0.00077 0.00000 0.00528 0.00478 3.03110 D27 -0.05279 0.00025 0.00000 0.00036 0.00033 -0.05246 D28 -0.00071 0.00012 0.00000 -0.00226 -0.00204 -0.00275 D29 3.13100 0.00013 0.00000 -0.00306 -0.00276 3.12824 D30 3.13113 -0.00015 0.00000 0.00825 0.00743 3.13856 D31 -0.02035 -0.00014 0.00000 0.00746 0.00672 -0.01364 D32 0.04007 -0.00061 0.00000 0.06836 0.06153 0.10160 D33 -3.11786 -0.00074 0.00000 0.06292 0.05664 -3.06122 D34 -3.09215 -0.00035 0.00000 0.05826 0.05243 -3.03972 D35 0.03310 -0.00048 0.00000 0.05283 0.04754 0.08064 D36 2.14580 -0.00235 0.00000 -0.04346 -0.03909 2.10671 D37 -2.91360 0.00059 0.00000 -0.05163 -0.04648 -2.96008 D38 0.16841 -0.00039 0.00000 -0.04695 -0.04225 0.12616 D39 -1.00490 -0.00260 0.00000 -0.03364 -0.03025 -1.03515 D40 0.21889 0.00034 0.00000 -0.04182 -0.03764 0.18125 D41 -2.98229 -0.00064 0.00000 -0.03714 -0.03341 -3.01570 D42 3.13187 -0.00005 0.00000 0.00114 0.00103 3.13290 D43 0.00834 -0.00005 0.00000 0.00156 0.00141 0.00974 D44 0.00737 0.00008 0.00000 0.00683 0.00615 0.01351 D45 -3.11616 0.00008 0.00000 0.00725 0.00652 -3.10964 D46 1.54289 -0.00114 0.00000 -0.02891 -0.02603 1.51686 D47 -0.30312 0.00052 0.00000 -0.03498 -0.03147 -0.33460 D48 -3.13521 -0.00026 0.00000 -0.03291 -0.02962 3.11836 D49 -1.61455 -0.00126 0.00000 -0.03417 -0.03076 -1.64531 D50 2.82262 0.00040 0.00000 -0.04024 -0.03621 2.78642 D51 -0.00946 -0.00038 0.00000 -0.03818 -0.03435 -0.04381 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.121806 0.001800 NO RMS Displacement 0.034332 0.001200 NO Predicted change in Energy=-2.166730D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.954318 0.109686 -0.199546 2 8 0 0.766471 -0.415714 -0.866878 3 8 0 3.013137 0.201958 -1.174602 4 6 0 -0.032524 -1.380922 1.441944 5 1 0 0.490649 -2.047739 2.124048 6 6 0 -0.904213 -1.975006 0.443311 7 1 0 -0.962548 -3.058975 0.394466 8 6 0 -1.574605 0.290174 -0.334555 9 6 0 -2.373852 1.015474 -1.133148 10 1 0 -2.450962 2.091455 -1.086172 11 1 0 -3.000800 0.581047 -1.897638 12 6 0 -0.700467 0.894574 0.706046 13 6 0 -0.713493 2.200131 1.017740 14 1 0 -0.088688 2.643577 1.775643 15 1 0 -1.366816 2.917651 0.543764 16 6 0 0.192211 -0.042934 1.422702 17 1 0 0.849097 0.413060 2.171578 18 6 0 -1.525312 -1.179572 -0.455205 19 1 0 -2.072966 -1.607028 -1.297695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.460260 0.000000 3 O 1.442341 2.350259 0.000000 4 C 2.977237 2.626915 4.316002 0.000000 5 H 3.492262 3.418365 4.722835 1.087943 0.000000 6 C 3.595887 2.634231 4.764708 1.452600 2.185362 7 H 4.347570 3.401077 5.376033 2.185867 2.475042 8 C 3.536114 2.502456 4.664851 2.885572 3.971881 9 C 4.519416 3.461333 5.448227 4.225592 5.310175 10 H 4.911212 4.084833 5.782248 4.929262 6.007621 11 H 5.259172 4.030922 6.069096 4.879836 5.939250 12 C 2.912736 2.518503 4.219883 2.483058 3.476592 13 C 3.601244 3.547496 4.763069 3.669824 4.551733 14 H 3.807341 4.132007 4.928160 4.038701 4.739774 15 H 4.412154 4.201446 5.432472 4.589640 5.531959 16 C 2.400000 2.389753 3.842341 1.356867 2.144806 17 H 2.633586 3.150541 3.990557 2.127908 2.487222 18 C 3.719593 2.450556 4.798299 2.422423 3.386792 19 H 4.513542 3.109218 5.399632 3.423471 4.298218 6 7 8 9 10 6 C 0.000000 7 H 1.086635 0.000000 8 C 2.487075 3.481793 0.000000 9 C 3.686195 4.574551 1.342612 0.000000 10 H 4.611709 5.561887 2.139519 1.079763 0.000000 11 H 4.050818 4.760039 2.135853 1.079925 1.800592 12 C 2.888777 3.974458 1.487369 2.489471 2.776473 13 C 4.218781 5.301763 2.493622 2.964207 2.730761 14 H 4.875602 5.932147 3.492762 4.041504 3.751688 15 H 4.915505 5.992143 2.778175 2.728448 2.124774 16 C 2.427809 3.389283 2.514071 3.773232 4.223320 17 H 3.429849 4.300606 3.488572 4.655268 4.931566 18 C 1.351226 2.137943 1.475513 2.449051 3.457537 19 H 2.128966 2.490901 2.185264 2.644830 3.723762 11 12 13 14 15 11 H 0.000000 12 C 3.488410 0.000000 13 C 4.043840 1.342312 0.000000 14 H 5.121271 2.139467 1.077702 0.000000 15 H 3.753674 2.136164 1.079962 1.796177 0.000000 16 C 4.648584 1.479660 2.452679 2.724117 3.459503 17 H 5.604324 2.186502 2.639442 2.451818 3.719278 18 C 2.712463 2.516139 3.775051 4.653712 4.220224 19 H 2.451220 3.486653 4.658741 5.608066 4.935822 16 17 18 19 16 C 0.000000 17 H 1.095557 0.000000 18 C 2.787179 3.882562 0.000000 19 H 3.870140 4.965387 1.091986 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 1.873142 0.239708 -0.050443 2 8 0 0.780748 -0.283282 -0.866234 3 8 0 2.994813 0.503456 -0.917990 4 6 0 -0.123390 -1.541811 1.254926 5 1 0 0.391677 -2.244795 1.906185 6 6 0 -0.870913 -2.077159 0.130356 7 1 0 -0.848042 -3.150908 -0.034919 8 6 0 -1.638702 0.212774 -0.463150 9 6 0 -2.423486 0.969179 -1.247097 10 1 0 -2.580342 2.026737 -1.095919 11 1 0 -2.957053 0.582079 -2.102490 12 6 0 -0.892717 0.753947 0.704284 13 6 0 -1.022608 2.014500 1.146931 14 1 0 -0.491306 2.411129 1.996545 15 1 0 -1.686779 2.737025 0.696203 16 6 0 0.006404 -0.198241 1.392987 17 1 0 0.569415 0.213824 2.237656 18 6 0 -1.475810 -1.229171 -0.730358 19 1 0 -1.924996 -1.595918 -1.655648 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4554590 0.8597484 0.7678460 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7788991789 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.006184 0.004258 0.000559 Ang= -0.86 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) = 0.334825276196E-01 A.U. after 14 cycles NFock= 13 Conv=0.55D-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 0.001389137 -0.011724558 -0.053298987 2 8 0.009948106 0.003178188 -0.001819854 3 8 0.015707526 0.008761773 0.017989777 4 6 0.000020488 0.000058876 -0.000004354 5 1 -0.000018538 0.000007026 -0.000004651 6 6 -0.000053524 0.000038262 -0.000043625 7 1 0.000016132 0.000015707 -0.000013192 8 6 -0.000110456 0.000090696 0.000054705 9 6 0.000099841 0.000041706 0.000070260 10 1 0.000007278 -0.000020387 0.000007896 11 1 0.000004547 -0.000006115 0.000005122 12 6 -0.000020312 0.000195788 -0.000036344 13 6 -0.000108996 -0.000066550 -0.000047802 14 1 0.000004212 -0.000000169 -0.000001150 15 1 0.000002611 -0.000021121 0.000002222 16 6 -0.017061255 0.002855725 0.035404079 17 1 -0.000009177 0.000019955 -0.000021477 18 6 -0.009835325 -0.003471126 0.001758900 19 1 0.000017706 0.000046325 -0.000001525 ------------------------------------------------------------------- Cartesian Forces: Max 0.053298987 RMS 0.009737216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032796304 RMS 0.003559854 Search for a saddle point. Step number 93 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 71 72 73 74 75 88 89 90 91 92 93 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 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01670 0.00101 0.00231 0.01159 0.01310 Eigenvalues --- 0.01700 0.01892 0.01988 0.02065 0.02146 Eigenvalues --- 0.02476 0.02791 0.03837 0.03976 0.04460 Eigenvalues --- 0.04550 0.06445 0.07851 0.08455 0.08569 Eigenvalues --- 0.08757 0.09417 0.10226 0.10460 0.10768 Eigenvalues --- 0.10853 0.10940 0.13064 0.15132 0.15892 Eigenvalues --- 0.17809 0.26051 0.26235 0.26842 0.26886 Eigenvalues --- 0.26959 0.27723 0.27931 0.28037 0.35692 Eigenvalues --- 0.36864 0.38727 0.40829 0.46414 0.53274 Eigenvalues --- 0.60542 0.66422 0.75380 0.767111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D7 D8 D1 A3 1 0.46530 0.46476 0.43089 0.41472 -0.39832 D41 D12 D25 D14 A31 1 -0.07369 0.06743 -0.06465 0.05846 0.05548 RFO step: Lambda0=1.410867201D-09 Lambda=-1.75237584D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00482866 RMS(Int)= 0.00001808 Iteration 2 RMS(Cart)= 0.00000921 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75949 0.00087 0.00000 0.00009 0.00009 2.75958 R2 2.72563 -0.00007 0.00000 0.00003 0.00003 2.72566 R3 4.53534 0.03280 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01330 0.00000 0.00000 0.00000 4.63088 R5 2.05591 -0.00002 0.00000 -0.00001 -0.00001 2.05591 R6 2.74502 0.00014 0.00000 0.00015 0.00015 2.74516 R7 2.56411 -0.00023 0.00000 -0.00012 -0.00012 2.56398 R8 2.05344 -0.00002 0.00000 -0.00002 -0.00002 2.05342 R9 2.55345 0.00013 0.00000 -0.00005 -0.00005 2.55340 R10 2.53717 -0.00011 0.00000 -0.00013 -0.00013 2.53704 R11 2.81072 0.00006 0.00000 -0.00003 -0.00003 2.81069 R12 2.78832 0.00011 0.00000 0.00016 0.00016 2.78848 R13 2.04046 -0.00002 0.00000 -0.00009 -0.00009 2.04037 R14 2.04076 0.00000 0.00000 0.00002 0.00002 2.04078 R15 2.53660 -0.00010 0.00000 -0.00022 -0.00022 2.53638 R16 2.79615 0.00012 0.00000 0.00020 0.00020 2.79635 R17 2.03656 0.00000 0.00000 0.00002 0.00002 2.03658 R18 2.04083 -0.00002 0.00000 -0.00004 -0.00004 2.04079 R19 2.07030 -0.00001 0.00000 -0.00011 -0.00011 2.07019 R20 2.06355 -0.00003 0.00000 -0.00010 -0.00010 2.06345 A1 1.88728 0.00352 0.00000 -0.00049 -0.00048 1.88680 A2 1.25432 -0.00352 0.00000 0.00049 0.00048 1.25480 A3 3.14118 0.00006 0.00000 -0.00001 -0.00001 3.14118 A4 2.49166 0.00214 0.00000 -0.00008 -0.00009 2.49157 A5 2.05887 0.00004 0.00000 -0.00018 -0.00018 2.05869 A6 2.13368 0.00018 0.00000 0.00000 0.00000 2.13368 A7 2.08625 -0.00022 0.00000 0.00018 0.00018 2.08643 A8 2.06133 0.00003 0.00000 -0.00014 -0.00014 2.06119 A9 2.08544 0.00016 0.00000 0.00018 0.00018 2.08562 A10 2.13254 -0.00015 0.00000 -0.00003 -0.00003 2.13251 A11 2.14895 -0.00009 0.00000 -0.00068 -0.00068 2.14827 A12 2.10523 0.00013 0.00000 0.00048 0.00048 2.10571 A13 2.02900 -0.00004 0.00000 0.00020 0.00020 2.02920 A14 2.15911 -0.00001 0.00000 0.00002 0.00002 2.15913 A15 2.15238 0.00000 0.00000 -0.00009 -0.00009 2.15229 A16 1.97165 0.00001 0.00000 0.00007 0.00007 1.97172 A17 2.15554 -0.00010 0.00000 -0.00037 -0.00036 2.15517 A18 2.02189 -0.00003 0.00000 -0.00018 -0.00019 2.02170 A19 2.10556 0.00013 0.00000 0.00052 0.00053 2.10608 A20 2.16263 0.00001 0.00000 -0.00006 -0.00006 2.16257 A21 2.15335 -0.00002 0.00000 -0.00006 -0.00006 2.15329 A22 1.96708 0.00001 0.00000 0.00013 0.00013 1.96720 A23 1.76593 -0.00093 0.00000 0.00027 0.00027 1.76620 A24 1.64614 -0.00091 0.00000 0.00046 0.00046 1.64660 A25 1.56614 0.00122 0.00000 -0.00025 -0.00025 1.56590 A26 2.13143 0.00032 0.00000 -0.00050 -0.00050 2.13093 A27 2.09445 -0.00002 0.00000 0.00040 0.00040 2.09485 A28 2.01428 -0.00009 0.00000 -0.00005 -0.00005 2.01423 A29 1.43571 0.00135 0.00000 -0.00046 -0.00046 1.43525 A30 1.30206 0.00138 0.00000 -0.00071 -0.00071 1.30135 A31 2.05041 -0.00224 0.00000 0.00070 0.00070 2.05111 A32 2.15000 -0.00009 0.00000 -0.00015 -0.00015 2.14985 A33 2.10962 0.00005 0.00000 0.00040 0.00040 2.11002 A34 2.02222 -0.00001 0.00000 -0.00022 -0.00022 2.02200 D1 3.04267 0.00004 0.00000 0.00524 0.00524 3.04791 D2 -0.09935 0.00010 0.00000 0.00524 0.00524 -0.09412 D3 1.10023 -0.00012 0.00000 -0.00299 -0.00299 1.09724 D4 -1.06311 0.00001 0.00000 -0.00266 -0.00266 -1.06577 D5 -3.07836 0.00003 0.00000 -0.00260 -0.00260 -3.08096 D6 2.68575 -0.00009 0.00000 -0.00262 -0.00262 2.68313 D7 0.52241 0.00005 0.00000 -0.00229 -0.00229 0.52012 D8 -1.49284 0.00006 0.00000 -0.00223 -0.00223 -1.49507 D9 -0.92938 0.00063 0.00000 -0.00552 -0.00552 -0.93490 D10 1.29796 -0.00061 0.00000 -0.00521 -0.00521 1.29276 D11 -3.03886 0.00020 0.00000 -0.00584 -0.00584 -3.04470 D12 -0.04431 0.00077 0.00000 0.00175 0.00175 -0.04257 D13 -3.09352 0.00033 0.00000 0.00167 0.00167 -3.09186 D14 2.99919 0.00082 0.00000 0.00169 0.00169 3.00087 D15 -0.05003 0.00039 0.00000 0.00161 0.00161 -0.04842 D16 1.57830 0.00120 0.00000 -0.00045 -0.00045 1.57786 D17 -2.91771 -0.00045 0.00000 0.00014 0.00014 -2.91757 D18 -0.10136 0.00032 0.00000 -0.00042 -0.00042 -0.10178 D19 -1.46083 0.00115 0.00000 -0.00038 -0.00038 -1.46121 D20 0.32634 -0.00049 0.00000 0.00021 0.00021 0.32655 D21 -3.14049 0.00027 0.00000 -0.00035 -0.00035 -3.14085 D22 0.94259 0.00254 0.00000 -0.00031 -0.00032 0.94227 D23 -0.20679 -0.00031 0.00000 0.00089 0.00089 -0.20590 D24 2.99284 0.00073 0.00000 0.00029 0.00029 2.99313 D25 -2.10271 0.00208 0.00000 -0.00039 -0.00039 -2.10311 D26 3.03110 -0.00078 0.00000 0.00081 0.00081 3.03191 D27 -0.05246 0.00026 0.00000 0.00021 0.00021 -0.05224 D28 -0.00275 0.00015 0.00000 -0.00001 -0.00001 -0.00276 D29 3.12824 0.00015 0.00000 -0.00012 -0.00012 3.12812 D30 3.13856 -0.00016 0.00000 0.00124 0.00124 3.13980 D31 -0.01364 -0.00015 0.00000 0.00113 0.00113 -0.01251 D32 0.10160 -0.00070 0.00000 0.00898 0.00898 0.11058 D33 -3.06122 -0.00081 0.00000 0.00753 0.00753 -3.05369 D34 -3.03972 -0.00040 0.00000 0.00778 0.00778 -3.03194 D35 0.08064 -0.00051 0.00000 0.00633 0.00633 0.08698 D36 2.10671 -0.00226 0.00000 -0.00505 -0.00505 2.10166 D37 -2.96008 0.00066 0.00000 -0.00615 -0.00615 -2.96622 D38 0.12616 -0.00033 0.00000 -0.00556 -0.00556 0.12060 D39 -1.03515 -0.00255 0.00000 -0.00388 -0.00388 -1.03904 D40 0.18125 0.00037 0.00000 -0.00498 -0.00498 0.17627 D41 -3.01570 -0.00062 0.00000 -0.00439 -0.00439 -3.02009 D42 3.13290 -0.00006 0.00000 -0.00032 -0.00032 3.13258 D43 0.00974 -0.00006 0.00000 -0.00042 -0.00042 0.00932 D44 0.01351 0.00006 0.00000 0.00120 0.00120 0.01472 D45 -3.10964 0.00006 0.00000 0.00110 0.00110 -3.10854 D46 1.51686 -0.00112 0.00000 -0.00377 -0.00377 1.51309 D47 -0.33460 0.00053 0.00000 -0.00428 -0.00428 -0.33888 D48 3.11836 -0.00021 0.00000 -0.00383 -0.00383 3.11453 D49 -1.64531 -0.00123 0.00000 -0.00518 -0.00518 -1.65049 D50 2.78642 0.00042 0.00000 -0.00569 -0.00569 2.78073 D51 -0.04381 -0.00032 0.00000 -0.00524 -0.00524 -0.04905 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.018222 0.001800 NO RMS Displacement 0.004829 0.001200 NO Predicted change in Energy=-8.654758D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.952897 0.109945 -0.203748 2 8 0 0.765207 -0.419370 -0.868363 3 8 0 3.009775 0.202110 -1.180944 4 6 0 -0.030969 -1.380344 1.442083 5 1 0 0.493723 -2.047156 2.123017 6 6 0 -0.905206 -1.974682 0.445717 7 1 0 -0.964930 -3.058638 0.398558 8 6 0 -1.573376 0.290263 -0.334587 9 6 0 -2.367667 1.016672 -1.136991 10 1 0 -2.441320 2.092946 -1.092314 11 1 0 -2.993605 0.582805 -1.902641 12 6 0 -0.700765 0.894632 0.707289 13 6 0 -0.718387 2.199206 1.022357 14 1 0 -0.095027 2.642839 1.781353 15 1 0 -1.374269 2.915584 0.550239 16 6 0 0.194035 -0.042479 1.422035 17 1 0 0.852461 0.413922 2.169223 18 6 0 -1.526999 -1.179860 -0.452822 19 1 0 -2.076942 -1.607498 -1.293657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.460307 0.000000 3 O 1.442359 2.349900 0.000000 4 C 2.977490 2.625933 4.316313 0.000000 5 H 3.492293 3.416393 4.722910 1.087939 0.000000 6 C 3.596697 2.633643 4.765661 1.452679 2.185313 7 H 4.349300 3.400617 5.378252 2.185841 2.474777 8 C 3.533303 2.501492 4.661476 2.885568 3.971932 9 C 4.512246 3.456772 5.438963 4.225809 5.310578 10 H 4.902140 4.079668 5.770402 4.929168 6.007767 11 H 5.251448 4.025264 6.058575 4.880404 5.940040 12 C 2.913356 2.521578 4.220559 2.482753 3.476378 13 C 3.606119 3.554266 4.768869 3.669044 4.551072 14 H 3.814468 4.139821 4.936816 4.037970 4.739136 15 H 4.417028 4.208528 5.438729 4.588555 5.530987 16 C 2.400000 2.390441 3.842358 1.356802 2.144742 17 H 2.633316 3.151018 3.990299 2.128044 2.487515 18 C 3.719585 2.450556 4.798158 2.422594 3.386807 19 H 4.514101 3.109715 5.400192 3.423723 4.298288 6 7 8 9 10 6 C 0.000000 7 H 1.086624 0.000000 8 C 2.487027 3.481788 0.000000 9 C 3.686727 4.575339 1.342542 0.000000 10 H 4.612025 5.562485 2.139425 1.079716 0.000000 11 H 4.051781 4.761422 2.135749 1.079935 1.800604 12 C 2.888457 3.974097 1.487352 2.488940 2.775618 13 C 4.217672 5.300456 2.493263 2.963324 2.729765 14 H 4.874609 5.930910 3.492467 4.040549 3.750391 15 H 4.913822 5.990150 2.777565 2.727536 2.124455 16 C 2.427950 3.389384 2.513997 3.772629 4.222213 17 H 3.430058 4.300795 3.488415 4.654415 4.930085 18 C 1.351199 2.137891 1.475599 2.449400 3.457772 19 H 2.129134 2.491179 2.185153 2.644869 3.723787 11 12 13 14 15 11 H 0.000000 12 C 3.487991 0.000000 13 C 4.042892 1.342196 0.000000 14 H 5.120283 2.139336 1.077712 0.000000 15 H 3.752429 2.136005 1.079942 1.796244 0.000000 16 C 4.648172 1.479766 2.453040 2.724628 3.459731 17 H 5.603643 2.186515 2.640096 2.452804 3.719913 18 C 2.712913 2.516354 3.774664 4.653505 4.219256 19 H 2.451236 3.486876 4.658388 5.607944 4.934771 16 17 18 19 16 C 0.000000 17 H 1.095498 0.000000 18 C 2.787594 3.882923 0.000000 19 H 3.870608 4.965791 1.091932 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 1.872430 0.241096 -0.048969 2 8 0 0.782344 -0.285346 -0.865712 3 8 0 2.994288 0.506375 -0.915836 4 6 0 -0.123965 -1.542793 1.253948 5 1 0 0.391414 -2.246243 1.904451 6 6 0 -0.871369 -2.077557 0.128919 7 1 0 -0.849267 -3.151339 -0.036177 8 6 0 -1.636113 0.213082 -0.465591 9 6 0 -2.414162 0.972097 -1.253597 10 1 0 -2.568127 2.030162 -1.103330 11 1 0 -2.944539 0.586704 -2.111754 12 6 0 -0.894662 0.752685 0.705433 13 6 0 -1.030779 2.010970 1.152288 14 1 0 -0.503137 2.406622 2.004648 15 1 0 -1.696745 2.732375 0.702467 16 6 0 0.005396 -0.199382 1.393308 17 1 0 0.567925 0.212434 2.238343 18 6 0 -1.475177 -1.229276 -0.732228 19 1 0 -1.924467 -1.595447 -1.657633 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4536868 0.8600124 0.7685405 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7807274699 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\EXO_TS_PM6_OPT_3454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000543 0.000757 -0.000199 Ang= -0.11 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) = 0.334814790980E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-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 0.001280578 -0.011868572 -0.053311664 2 8 0.009909873 0.003206504 -0.001763416 3 8 0.015770819 0.008858281 0.017951127 4 6 -0.000001726 -0.000015613 -0.000022843 5 1 -0.000017410 0.000003155 0.000005693 6 6 -0.000044897 0.000022980 -0.000012149 7 1 0.000014601 0.000004851 -0.000015093 8 6 -0.000033285 0.000026720 0.000042691 9 6 0.000001386 0.000004663 -0.000009311 10 1 -0.000004158 0.000002309 0.000002079 11 1 0.000001521 0.000001283 -0.000000943 12 6 -0.000008101 -0.000010431 -0.000001943 13 6 -0.000022238 0.000014236 0.000000667 14 1 0.000006943 0.000007595 0.000001936 15 1 -0.000004777 0.000001498 0.000003548 16 6 -0.017039226 0.003031906 0.035330487 17 1 0.000001088 0.000010743 -0.000004576 18 6 -0.009831410 -0.003315485 0.001810119 19 1 0.000020417 0.000013378 -0.000006409 ------------------------------------------------------------------- Cartesian Forces: Max 0.053311664 RMS 0.009737223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032781659 RMS 0.003557659 Search for a saddle point. Step number 94 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 70 71 72 73 74 75 88 89 90 91 92 93 94 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 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01878 0.00085 0.00264 0.01154 0.01255 Eigenvalues --- 0.01702 0.01889 0.01985 0.02048 0.02146 Eigenvalues --- 0.02465 0.02763 0.03934 0.04010 0.04460 Eigenvalues --- 0.04549 0.06439 0.07837 0.08439 0.08570 Eigenvalues --- 0.08742 0.09372 0.10220 0.10457 0.10767 Eigenvalues --- 0.10854 0.10941 0.13065 0.15131 0.15881 Eigenvalues --- 0.17805 0.26051 0.26235 0.26841 0.26884 Eigenvalues --- 0.26959 0.27722 0.27931 0.28036 0.35683 Eigenvalues --- 0.36850 0.38709 0.40822 0.46409 0.53241 Eigenvalues --- 0.60524 0.66409 0.75379 0.767021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D1 D8 A3 1 0.46094 0.46056 0.43481 0.42786 -0.40586 D41 D12 D25 D14 A31 1 -0.06711 0.05757 -0.05075 0.04834 0.04534 RFO step: Lambda0=8.302335354D-08 Lambda=-3.74127059D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014676 RMS(Int)= 0.00120025 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00119919 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00119814 Iteration 4 RMS(Cart)= 0.00000116 RMS(Int)= 0.00119708 Iteration 5 RMS(Cart)= 0.00000116 RMS(Int)= 0.00119603 Iteration 6 RMS(Cart)= 0.00000115 RMS(Int)= 0.00119498 Iteration 7 RMS(Cart)= 0.00000115 RMS(Int)= 0.00119394 Iteration 8 RMS(Cart)= 0.00000115 RMS(Int)= 0.00119289 Iteration 9 RMS(Cart)= 0.00000115 RMS(Int)= 0.00119185 Iteration 10 RMS(Cart)= 0.00000115 RMS(Int)= 0.00119080 Iteration 11 RMS(Cart)= 0.00000115 RMS(Int)= 0.00118976 Iteration 12 RMS(Cart)= 0.00000114 RMS(Int)= 0.00118873 Iteration 13 RMS(Cart)= 0.00000114 RMS(Int)= 0.00118769 Iteration 14 RMS(Cart)= 0.00000114 RMS(Int)= 0.00118666 Iteration 15 RMS(Cart)= 0.00000114 RMS(Int)= 0.00118562 Iteration 16 RMS(Cart)= 0.00000114 RMS(Int)= 0.00118459 Iteration 17 RMS(Cart)= 0.00000113 RMS(Int)= 0.00118356 Iteration 18 RMS(Cart)= 0.00000113 RMS(Int)= 0.00118254 Iteration 19 RMS(Cart)= 0.00000113 RMS(Int)= 0.00118151 Iteration 20 RMS(Cart)= 0.00000113 RMS(Int)= 0.00118049 Iteration 21 RMS(Cart)= 0.00000113 RMS(Int)= 0.00117947 Iteration 22 RMS(Cart)= 0.00000112 RMS(Int)= 0.00117845 Iteration 23 RMS(Cart)= 0.00000112 RMS(Int)= 0.00117743 Iteration 24 RMS(Cart)= 0.00000112 RMS(Int)= 0.00117641 Iteration 25 RMS(Cart)= 0.00000112 RMS(Int)= 0.00117540 Iteration 26 RMS(Cart)= 0.00000112 RMS(Int)= 0.00117438 Iteration 27 RMS(Cart)= 0.00000111 RMS(Int)= 0.00117337 Iteration 28 RMS(Cart)= 0.00000111 RMS(Int)= 0.00117236 Iteration 29 RMS(Cart)= 0.00000111 RMS(Int)= 0.00117135 Iteration 30 RMS(Cart)= 0.00000111 RMS(Int)= 0.00117035 Iteration 31 RMS(Cart)= 0.00000111 RMS(Int)= 0.00116934 Iteration 32 RMS(Cart)= 0.00000110 RMS(Int)= 0.00116834 Iteration 33 RMS(Cart)= 0.00000110 RMS(Int)= 0.00116734 Iteration 34 RMS(Cart)= 0.00000110 RMS(Int)= 0.00116634 Iteration 35 RMS(Cart)= 0.00000110 RMS(Int)= 0.00116535 Iteration 36 RMS(Cart)= 0.00000110 RMS(Int)= 0.00116435 Iteration 37 RMS(Cart)= 0.00000109 RMS(Int)= 0.00116336 Iteration 38 RMS(Cart)= 0.00000109 RMS(Int)= 0.00116237 Iteration 39 RMS(Cart)= 0.00000109 RMS(Int)= 0.00116137 Iteration 40 RMS(Cart)= 0.00000109 RMS(Int)= 0.00116039 Iteration 41 RMS(Cart)= 0.00000109 RMS(Int)= 0.00115940 Iteration 42 RMS(Cart)= 0.00000108 RMS(Int)= 0.00115841 Iteration 43 RMS(Cart)= 0.00000108 RMS(Int)= 0.00115743 Iteration 44 RMS(Cart)= 0.00000108 RMS(Int)= 0.00115645 Iteration 45 RMS(Cart)= 0.00000108 RMS(Int)= 0.00115547 Iteration 46 RMS(Cart)= 0.00000108 RMS(Int)= 0.00115449 Iteration 47 RMS(Cart)= 0.00000108 RMS(Int)= 0.00115351 Iteration 48 RMS(Cart)= 0.00000107 RMS(Int)= 0.00115254 Iteration 49 RMS(Cart)= 0.00000107 RMS(Int)= 0.00115157 Iteration 50 RMS(Cart)= 0.00000107 RMS(Int)= 0.00115059 Iteration 51 RMS(Cart)= 0.00000107 RMS(Int)= 0.00114962 Iteration 52 RMS(Cart)= 0.00000107 RMS(Int)= 0.00114866 Iteration 53 RMS(Cart)= 0.00000106 RMS(Int)= 0.00114769 Iteration 54 RMS(Cart)= 0.00000106 RMS(Int)= 0.00114672 Iteration 55 RMS(Cart)= 0.00000106 RMS(Int)= 0.00114576 Iteration 56 RMS(Cart)= 0.00000106 RMS(Int)= 0.00114480 Iteration 57 RMS(Cart)= 0.00000106 RMS(Int)= 0.00114384 Iteration 58 RMS(Cart)= 0.00000106 RMS(Int)= 0.00114288 Iteration 59 RMS(Cart)= 0.00000105 RMS(Int)= 0.00114192 Iteration 60 RMS(Cart)= 0.00000105 RMS(Int)= 0.00114097 Iteration 61 RMS(Cart)= 0.00000105 RMS(Int)= 0.00114002 Iteration 62 RMS(Cart)= 0.00000105 RMS(Int)= 0.00113906 Iteration 63 RMS(Cart)= 0.00000105 RMS(Int)= 0.00113811 Iteration 64 RMS(Cart)= 0.00000104 RMS(Int)= 0.00113716 Iteration 65 RMS(Cart)= 0.00000104 RMS(Int)= 0.00113622 Iteration 66 RMS(Cart)= 0.00000104 RMS(Int)= 0.00113527 Iteration 67 RMS(Cart)= 0.00000104 RMS(Int)= 0.00113433 Iteration 68 RMS(Cart)= 0.00000104 RMS(Int)= 0.00113339 Iteration 69 RMS(Cart)= 0.00000104 RMS(Int)= 0.00113244 Iteration 70 RMS(Cart)= 0.00000103 RMS(Int)= 0.00113151 Iteration 71 RMS(Cart)= 0.00000103 RMS(Int)= 0.00113057 Iteration 72 RMS(Cart)= 0.00000103 RMS(Int)= 0.00112963 Iteration 73 RMS(Cart)= 0.00000103 RMS(Int)= 0.00112870 Iteration 74 RMS(Cart)= 0.00000103 RMS(Int)= 0.00112776 Iteration 75 RMS(Cart)= 0.00000103 RMS(Int)= 0.00112683 Iteration 76 RMS(Cart)= 0.00000102 RMS(Int)= 0.00112590 Iteration 77 RMS(Cart)= 0.00000102 RMS(Int)= 0.00112498 Iteration 78 RMS(Cart)= 0.00000102 RMS(Int)= 0.00112405 Iteration 79 RMS(Cart)= 0.00000102 RMS(Int)= 0.00112312 Iteration 80 RMS(Cart)= 0.00000102 RMS(Int)= 0.00112220 Iteration 81 RMS(Cart)= 0.00000102 RMS(Int)= 0.00112128 Iteration 82 RMS(Cart)= 0.00000101 RMS(Int)= 0.00112036 Iteration 83 RMS(Cart)= 0.00000101 RMS(Int)= 0.00111944 Iteration 84 RMS(Cart)= 0.00000101 RMS(Int)= 0.00111852 Iteration 85 RMS(Cart)= 0.00000101 RMS(Int)= 0.00111761 Iteration 86 RMS(Cart)= 0.00000101 RMS(Int)= 0.00111669 Iteration 87 RMS(Cart)= 0.00000101 RMS(Int)= 0.00111578 Iteration 88 RMS(Cart)= 0.00000100 RMS(Int)= 0.00111487 Iteration 89 RMS(Cart)= 0.00000100 RMS(Int)= 0.00111396 Iteration 90 RMS(Cart)= 0.00000100 RMS(Int)= 0.00111305 Iteration 91 RMS(Cart)= 0.00000100 RMS(Int)= 0.00111214 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75958 0.00086 0.00000 0.00001 0.00000 2.75958 R2 2.72566 -0.00004 0.00000 -0.00002 0.00000 2.72566 R3 4.53534 0.03278 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01328 0.00000 0.00000 0.00000 4.63088 R5 2.05591 -0.00001 0.00000 -0.00001 0.00000 2.05591 R6 2.74516 0.00009 0.00000 0.00004 0.00001 2.74517 R7 2.56398 -0.00017 0.00000 0.00006 0.00001 2.56399 R8 2.05342 0.00000 0.00000 0.00000 0.00000 2.05342 R9 2.55340 0.00015 0.00000 -0.00003 0.00000 2.55339 R10 2.53704 0.00001 0.00000 0.00000 0.00000 2.53704 R11 2.81069 0.00014 0.00000 -0.00009 -0.00002 2.81067 R12 2.78848 0.00003 0.00000 0.00000 0.00000 2.78848 R13 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R14 2.04078 0.00000 0.00000 0.00000 0.00000 2.04078 R15 2.53638 0.00002 0.00000 0.00000 0.00000 2.53638 R16 2.79635 0.00002 0.00000 -0.00004 -0.00001 2.79635 R17 2.03658 0.00001 0.00000 0.00002 0.00000 2.03658 R18 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R19 2.07019 0.00000 0.00000 -0.00002 0.00000 2.07019 R20 2.06345 -0.00001 0.00000 -0.00002 0.00000 2.06345 A1 1.88680 0.00357 0.00000 -0.00004 -0.00001 1.88679 A2 1.25480 -0.00357 0.00000 0.00004 0.00001 1.25481 A3 3.14118 0.00003 0.00000 0.00044 0.00007 3.14125 A4 2.49157 0.00218 0.00000 0.00022 0.00004 2.49161 A5 2.05869 0.00006 0.00000 -0.00002 0.00000 2.05869 A6 2.13368 0.00019 0.00000 0.00001 0.00000 2.13368 A7 2.08643 -0.00024 0.00000 0.00002 0.00000 2.08644 A8 2.06119 0.00003 0.00000 0.00000 0.00000 2.06119 A9 2.08562 0.00015 0.00000 -0.00001 0.00000 2.08562 A10 2.13251 -0.00014 0.00000 -0.00001 0.00000 2.13251 A11 2.14827 0.00004 0.00000 -0.00003 -0.00001 2.14827 A12 2.10571 0.00005 0.00000 0.00006 0.00001 2.10572 A13 2.02920 -0.00009 0.00000 -0.00002 0.00000 2.02920 A14 2.15913 0.00000 0.00000 0.00002 0.00000 2.15913 A15 2.15229 0.00000 0.00000 -0.00001 0.00000 2.15229 A16 1.97172 0.00000 0.00000 -0.00001 0.00000 1.97172 A17 2.15517 0.00000 0.00000 -0.00008 -0.00001 2.15516 A18 2.02170 -0.00001 0.00000 0.00001 0.00000 2.02171 A19 2.10608 0.00001 0.00000 0.00005 0.00001 2.10609 A20 2.16257 0.00000 0.00000 -0.00001 0.00000 2.16256 A21 2.15329 0.00000 0.00000 0.00001 0.00000 2.15329 A22 1.96720 0.00000 0.00000 0.00000 0.00000 1.96720 A23 1.76620 -0.00089 0.00000 0.00065 0.00011 1.76631 A24 1.64660 -0.00093 0.00000 -0.00014 -0.00002 1.64658 A25 1.56590 0.00120 0.00000 -0.00024 -0.00004 1.56586 A26 2.13093 0.00033 0.00000 -0.00021 -0.00004 2.13090 A27 2.09485 -0.00004 0.00000 0.00011 0.00002 2.09487 A28 2.01423 -0.00008 0.00000 0.00001 0.00000 2.01423 A29 1.43525 0.00138 0.00000 -0.00049 -0.00008 1.43517 A30 1.30135 0.00136 0.00000 0.00031 0.00005 1.30140 A31 2.05111 -0.00223 0.00000 -0.00007 -0.00001 2.05110 A32 2.14985 -0.00004 0.00000 0.00003 0.00001 2.14985 A33 2.11002 0.00001 0.00000 0.00008 0.00001 2.11003 A34 2.02200 -0.00002 0.00000 -0.00009 -0.00002 2.02199 D1 3.04791 0.00007 0.00000 0.00381 0.00063 3.04854 D2 -0.09412 0.00010 0.00000 0.00428 0.00071 -0.09341 D3 1.09724 -0.00011 0.00000 -0.00235 -0.00039 1.09685 D4 -1.06577 0.00001 0.00000 -0.00223 -0.00037 -1.06614 D5 -3.08096 0.00002 0.00000 -0.00221 -0.00037 -3.08133 D6 2.68313 -0.00008 0.00000 -0.00314 -0.00056 2.68258 D7 0.52012 0.00004 0.00000 -0.00303 -0.00054 0.51958 D8 -1.49507 0.00006 0.00000 -0.00301 -0.00053 -1.49561 D9 -0.93490 0.00062 0.00000 -0.00475 -0.00079 -0.93569 D10 1.29276 -0.00057 0.00000 -0.00461 -0.00077 1.29199 D11 -3.04470 0.00022 0.00000 -0.00457 -0.00076 -3.04546 D12 -0.04257 0.00076 0.00000 -0.00008 -0.00001 -0.04258 D13 -3.09186 0.00033 0.00000 0.00024 0.00004 -3.09182 D14 3.00087 0.00081 0.00000 -0.00002 0.00000 3.00087 D15 -0.04842 0.00038 0.00000 0.00030 0.00005 -0.04837 D16 1.57786 0.00119 0.00000 0.00023 0.00004 1.57789 D17 -2.91757 -0.00045 0.00000 0.00043 0.00007 -2.91750 D18 -0.10178 0.00032 0.00000 0.00009 0.00002 -0.10177 D19 -1.46121 0.00115 0.00000 0.00017 0.00003 -1.46118 D20 0.32655 -0.00049 0.00000 0.00037 0.00006 0.32661 D21 -3.14085 0.00027 0.00000 0.00004 0.00001 -3.14084 D22 0.94227 0.00251 0.00000 0.00017 0.00003 0.94230 D23 -0.20590 -0.00031 0.00000 0.00017 0.00003 -0.20587 D24 2.99313 0.00073 0.00000 -0.00018 -0.00003 2.99310 D25 -2.10311 0.00205 0.00000 0.00051 0.00008 -2.10302 D26 3.03191 -0.00077 0.00000 0.00050 0.00008 3.03199 D27 -0.05224 0.00026 0.00000 0.00015 0.00002 -0.05222 D28 -0.00276 0.00015 0.00000 -0.00019 -0.00003 -0.00279 D29 3.12812 0.00016 0.00000 -0.00015 -0.00002 3.12810 D30 3.13980 -0.00016 0.00000 0.00030 0.00005 3.13985 D31 -0.01251 -0.00016 0.00000 0.00034 0.00006 -0.01245 D32 0.11058 -0.00071 0.00000 0.00275 0.00046 0.11103 D33 -3.05369 -0.00081 0.00000 0.00230 0.00038 -3.05331 D34 -3.03194 -0.00041 0.00000 0.00228 0.00038 -3.03156 D35 0.08698 -0.00051 0.00000 0.00183 0.00030 0.08728 D36 2.10166 -0.00225 0.00000 -0.00132 -0.00022 2.10144 D37 -2.96622 0.00066 0.00000 -0.00172 -0.00029 -2.96651 D38 0.12060 -0.00032 0.00000 -0.00138 -0.00023 0.12037 D39 -1.03904 -0.00254 0.00000 -0.00086 -0.00014 -1.03918 D40 0.17627 0.00037 0.00000 -0.00127 -0.00021 0.17606 D41 -3.02009 -0.00062 0.00000 -0.00092 -0.00015 -3.02025 D42 3.13258 -0.00005 0.00000 0.00003 0.00000 3.13258 D43 0.00932 -0.00005 0.00000 0.00002 0.00000 0.00933 D44 0.01472 0.00006 0.00000 0.00050 0.00008 0.01480 D45 -3.10854 0.00006 0.00000 0.00049 0.00008 -3.10846 D46 1.51309 -0.00109 0.00000 -0.00084 -0.00014 1.51295 D47 -0.33888 0.00053 0.00000 -0.00147 -0.00024 -0.33912 D48 3.11453 -0.00020 0.00000 -0.00117 -0.00019 3.11434 D49 -1.65049 -0.00119 0.00000 -0.00127 -0.00021 -1.65070 D50 2.78073 0.00043 0.00000 -0.00191 -0.00032 2.78041 D51 -0.04905 -0.00030 0.00000 -0.00161 -0.00027 -0.04932 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000841 0.001800 YES RMS Displacement 0.000244 0.001200 YES Predicted change in Energy=-3.664891D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4603 -DE/DX = 0.0009 ! ! R2 R(1,3) 1.4424 -DE/DX = 0.0 ! ! R3 R(1,16) 2.4 -DE/DX = 0.0328 ! ! R4 R(2,18) 2.4506 -DE/DX = 0.0133 ! ! R5 R(4,5) 1.0879 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4527 -DE/DX = 0.0001 ! ! R7 R(4,16) 1.3568 -DE/DX = -0.0002 ! ! R8 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R9 R(6,18) 1.3512 -DE/DX = 0.0002 ! ! R10 R(8,9) 1.3425 -DE/DX = 0.0 ! ! R11 R(8,12) 1.4874 -DE/DX = 0.0001 ! ! R12 R(8,18) 1.4756 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0797 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0799 -DE/DX = 0.0 ! ! R15 R(12,13) 1.3422 -DE/DX = 0.0 ! ! R16 R(12,16) 1.4798 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0777 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0799 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0955 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0919 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.1056 -DE/DX = 0.0036 ! ! A2 A(2,1,16) 71.8948 -DE/DX = -0.0036 ! ! A3 A(3,1,16) 179.9762 -DE/DX = 0.0 ! ! A4 A(1,2,18) 142.7566 -DE/DX = 0.0022 ! ! A5 A(5,4,6) 117.9543 -DE/DX = 0.0001 ! ! A6 A(5,4,16) 122.2509 -DE/DX = 0.0002 ! ! A7 A(6,4,16) 119.5438 -DE/DX = -0.0002 ! ! A8 A(4,6,7) 118.0974 -DE/DX = 0.0 ! ! A9 A(4,6,18) 119.4972 -DE/DX = 0.0001 ! ! A10 A(7,6,18) 122.1838 -DE/DX = -0.0001 ! ! A11 A(9,8,12) 123.087 -DE/DX = 0.0 ! ! A12 A(9,8,18) 120.6483 -DE/DX = 0.0 ! ! A13 A(12,8,18) 116.2648 -DE/DX = -0.0001 ! ! A14 A(8,9,10) 123.7088 -DE/DX = 0.0 ! ! A15 A(8,9,11) 123.3174 -DE/DX = 0.0 ! ! A16 A(10,9,11) 112.9714 -DE/DX = 0.0 ! ! A17 A(8,12,13) 123.4823 -DE/DX = 0.0 ! ! A18 A(8,12,16) 115.8351 -DE/DX = 0.0 ! ! A19 A(13,12,16) 120.6697 -DE/DX = 0.0 ! ! A20 A(12,13,14) 123.9059 -DE/DX = 0.0 ! ! A21 A(12,13,15) 123.3744 -DE/DX = 0.0 ! ! A22 A(14,13,15) 112.7125 -DE/DX = 0.0 ! ! A23 A(1,16,4) 101.196 -DE/DX = -0.0009 ! ! A24 A(1,16,12) 94.3435 -DE/DX = -0.0009 ! ! A25 A(1,16,17) 89.7193 -DE/DX = 0.0012 ! ! A26 A(4,16,12) 122.0935 -DE/DX = 0.0003 ! ! A27 A(4,16,17) 120.026 -DE/DX = 0.0 ! ! A28 A(12,16,17) 115.4068 -DE/DX = -0.0001 ! ! A29 A(2,18,6) 82.2338 -DE/DX = 0.0014 ! ! A30 A(2,18,8) 74.5619 -DE/DX = 0.0014 ! ! A31 A(2,18,19) 117.52 -DE/DX = -0.0022 ! ! A32 A(6,18,8) 123.1773 -DE/DX = 0.0 ! ! A33 A(6,18,19) 120.895 -DE/DX = 0.0 ! ! A34 A(8,18,19) 115.8523 -DE/DX = 0.0 ! ! D1 D(3,1,2,18) 174.6324 -DE/DX = 0.0001 ! ! D2 D(16,1,2,18) -5.3926 -DE/DX = 0.0001 ! ! D3 D(2,1,16,4) 62.8674 -DE/DX = -0.0001 ! ! D4 D(2,1,16,12) -61.0643 -DE/DX = 0.0 ! ! D5 D(2,1,16,17) -176.5262 -DE/DX = 0.0 ! ! D6 D(3,1,16,4) 153.7322 -DE/DX = -0.0001 ! ! D7 D(3,1,16,12) 29.8005 -DE/DX = 0.0 ! ! D8 D(3,1,16,17) -85.6614 -DE/DX = 0.0001 ! ! D9 D(1,2,18,6) -53.5659 -DE/DX = 0.0006 ! ! D10 D(1,2,18,8) 74.0695 -DE/DX = -0.0006 ! ! D11 D(1,2,18,19) -174.4485 -DE/DX = 0.0002 ! ! D12 D(5,4,6,7) -2.4389 -DE/DX = 0.0008 ! ! D13 D(5,4,6,18) -177.1505 -DE/DX = 0.0003 ! ! D14 D(16,4,6,7) 171.9374 -DE/DX = 0.0008 ! ! D15 D(16,4,6,18) -2.7741 -DE/DX = 0.0004 ! ! D16 D(5,4,16,1) 90.4044 -DE/DX = 0.0012 ! ! D17 D(5,4,16,12) -167.1646 -DE/DX = -0.0004 ! ! D18 D(5,4,16,17) -5.8318 -DE/DX = 0.0003 ! ! D19 D(6,4,16,1) -83.721 -DE/DX = 0.0011 ! ! D20 D(6,4,16,12) 18.7099 -DE/DX = -0.0005 ! ! D21 D(6,4,16,17) -179.9572 -DE/DX = 0.0003 ! ! D22 D(4,6,18,2) 53.9881 -DE/DX = 0.0025 ! ! D23 D(4,6,18,8) -11.7972 -DE/DX = -0.0003 ! ! D24 D(4,6,18,19) 171.4939 -DE/DX = 0.0007 ! ! D25 D(7,6,18,2) -120.499 -DE/DX = 0.002 ! ! D26 D(7,6,18,8) 173.7156 -DE/DX = -0.0008 ! ! D27 D(7,6,18,19) -2.9933 -DE/DX = 0.0003 ! ! D28 D(12,8,9,10) -0.158 -DE/DX = 0.0002 ! ! D29 D(12,8,9,11) 179.2283 -DE/DX = 0.0002 ! ! D30 D(18,8,9,10) 179.8972 -DE/DX = -0.0002 ! ! D31 D(18,8,9,11) -0.7165 -DE/DX = -0.0002 ! ! D32 D(9,8,12,13) 6.3357 -DE/DX = -0.0007 ! ! D33 D(9,8,12,16) -174.9636 -DE/DX = -0.0008 ! ! D34 D(18,8,12,13) -173.7173 -DE/DX = -0.0004 ! ! D35 D(18,8,12,16) 4.9835 -DE/DX = -0.0005 ! ! D36 D(9,8,18,2) 120.4161 -DE/DX = -0.0022 ! ! D37 D(9,8,18,6) -169.9521 -DE/DX = 0.0007 ! ! D38 D(9,8,18,19) 6.9098 -DE/DX = -0.0003 ! ! D39 D(12,8,18,2) -59.5323 -DE/DX = -0.0025 ! ! D40 D(12,8,18,6) 10.0995 -DE/DX = 0.0004 ! ! D41 D(12,8,18,19) -173.0386 -DE/DX = -0.0006 ! ! D42 D(8,12,13,14) 179.4836 -DE/DX = -0.0001 ! ! D43 D(8,12,13,15) 0.5342 -DE/DX = 0.0 ! ! D44 D(16,12,13,14) 0.8432 -DE/DX = 0.0001 ! ! D45 D(16,12,13,15) -178.1062 -DE/DX = 0.0001 ! ! D46 D(8,12,16,1) 86.6939 -DE/DX = -0.0011 ! ! D47 D(8,12,16,4) -19.4162 -DE/DX = 0.0005 ! ! D48 D(8,12,16,17) 178.4495 -DE/DX = -0.0002 ! ! D49 D(13,12,16,1) -94.566 -DE/DX = -0.0012 ! ! D50 D(13,12,16,4) 159.3239 -DE/DX = 0.0004 ! ! D51 D(13,12,16,17) -2.8104 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.952897 0.109945 -0.203748 2 8 0 0.765207 -0.419370 -0.868363 3 8 0 3.009775 0.202110 -1.180944 4 6 0 -0.030969 -1.380344 1.442083 5 1 0 0.493723 -2.047156 2.123017 6 6 0 -0.905206 -1.974682 0.445717 7 1 0 -0.964930 -3.058638 0.398558 8 6 0 -1.573376 0.290263 -0.334587 9 6 0 -2.367667 1.016672 -1.136991 10 1 0 -2.441320 2.092946 -1.092314 11 1 0 -2.993605 0.582805 -1.902641 12 6 0 -0.700765 0.894632 0.707289 13 6 0 -0.718387 2.199206 1.022357 14 1 0 -0.095027 2.642839 1.781353 15 1 0 -1.374269 2.915584 0.550239 16 6 0 0.194035 -0.042479 1.422035 17 1 0 0.852461 0.413922 2.169223 18 6 0 -1.526999 -1.179860 -0.452822 19 1 0 -2.076942 -1.607498 -1.293657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.460307 0.000000 3 O 1.442359 2.349900 0.000000 4 C 2.977490 2.625933 4.316313 0.000000 5 H 3.492293 3.416393 4.722910 1.087939 0.000000 6 C 3.596697 2.633643 4.765661 1.452679 2.185313 7 H 4.349300 3.400617 5.378252 2.185841 2.474777 8 C 3.533303 2.501492 4.661476 2.885568 3.971932 9 C 4.512246 3.456772 5.438963 4.225809 5.310578 10 H 4.902140 4.079668 5.770402 4.929168 6.007767 11 H 5.251448 4.025264 6.058575 4.880404 5.940040 12 C 2.913356 2.521578 4.220559 2.482753 3.476378 13 C 3.606119 3.554266 4.768869 3.669044 4.551072 14 H 3.814468 4.139821 4.936816 4.037970 4.739136 15 H 4.417028 4.208528 5.438729 4.588555 5.530987 16 C 2.400000 2.390441 3.842358 1.356802 2.144742 17 H 2.633316 3.151018 3.990299 2.128044 2.487515 18 C 3.719585 2.450556 4.798158 2.422594 3.386807 19 H 4.514101 3.109715 5.400192 3.423723 4.298288 6 7 8 9 10 6 C 0.000000 7 H 1.086624 0.000000 8 C 2.487027 3.481788 0.000000 9 C 3.686727 4.575339 1.342542 0.000000 10 H 4.612025 5.562485 2.139425 1.079716 0.000000 11 H 4.051781 4.761422 2.135749 1.079935 1.800604 12 C 2.888457 3.974097 1.487352 2.488940 2.775618 13 C 4.217672 5.300456 2.493263 2.963324 2.729765 14 H 4.874609 5.930910 3.492467 4.040549 3.750391 15 H 4.913822 5.990150 2.777565 2.727536 2.124455 16 C 2.427950 3.389384 2.513997 3.772629 4.222213 17 H 3.430058 4.300795 3.488415 4.654415 4.930085 18 C 1.351199 2.137891 1.475599 2.449400 3.457772 19 H 2.129134 2.491179 2.185153 2.644869 3.723787 11 12 13 14 15 11 H 0.000000 12 C 3.487991 0.000000 13 C 4.042892 1.342196 0.000000 14 H 5.120283 2.139336 1.077712 0.000000 15 H 3.752429 2.136005 1.079942 1.796244 0.000000 16 C 4.648172 1.479766 2.453040 2.724628 3.459731 17 H 5.603643 2.186515 2.640096 2.452804 3.719913 18 C 2.712913 2.516354 3.774664 4.653505 4.219256 19 H 2.451236 3.486876 4.658388 5.607944 4.934771 16 17 18 19 16 C 0.000000 17 H 1.095498 0.000000 18 C 2.787594 3.882923 0.000000 19 H 3.870608 4.965791 1.091932 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 1.872430 0.241096 -0.048969 2 8 0 0.782344 -0.285346 -0.865712 3 8 0 2.994288 0.506375 -0.915836 4 6 0 -0.123965 -1.542793 1.253948 5 1 0 0.391414 -2.246243 1.904451 6 6 0 -0.871369 -2.077557 0.128919 7 1 0 -0.849267 -3.151339 -0.036177 8 6 0 -1.636113 0.213082 -0.465591 9 6 0 -2.414162 0.972097 -1.253597 10 1 0 -2.568127 2.030162 -1.103330 11 1 0 -2.944539 0.586704 -2.111754 12 6 0 -0.894662 0.752685 0.705433 13 6 0 -1.030779 2.010970 1.152288 14 1 0 -0.503137 2.406622 2.004648 15 1 0 -1.696745 2.732375 0.702467 16 6 0 0.005396 -0.199382 1.393308 17 1 0 0.567925 0.212434 2.238343 18 6 0 -1.475177 -1.229276 -0.732228 19 1 0 -1.924467 -1.595447 -1.657633 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4536868 0.8600124 0.7685405 ********************************************************************** 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 -- -1.19428 -1.10163 -1.05419 -1.01135 -0.98785 Alpha occ. eigenvalues -- -0.90145 -0.83784 -0.77140 -0.74211 -0.71811 Alpha occ. eigenvalues -- -0.63032 -0.60406 -0.59575 -0.55535 -0.55195 Alpha occ. eigenvalues -- -0.54662 -0.52478 -0.52196 -0.50749 -0.48596 Alpha occ. eigenvalues -- -0.47700 -0.44970 -0.43484 -0.42609 -0.40488 Alpha occ. eigenvalues -- -0.38913 -0.38744 -0.36529 -0.31610 Alpha virt. eigenvalues -- -0.03218 -0.02786 0.02680 0.04078 0.04778 Alpha virt. eigenvalues -- 0.06022 0.09581 0.13935 0.14368 0.15720 Alpha virt. eigenvalues -- 0.16790 0.18626 0.19497 0.19829 0.20831 Alpha virt. eigenvalues -- 0.20917 0.21781 0.22021 0.22374 0.22697 Alpha virt. eigenvalues -- 0.22774 0.23101 0.23804 0.24209 0.24841 Alpha virt. eigenvalues -- 0.25188 0.26116 0.29682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.755594 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.633074 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.620905 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.071417 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.864453 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.199014 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 H 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 0.849169 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.935719 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.359278 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.842566 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.842014 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.889947 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 4.424172 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834365 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.269919 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852635 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055138 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 H 0.000000 6 C 0.000000 7 H 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 C 0.000000 19 H 0.856620 Mulliken charges: 1 1 S 1.244406 2 O -0.633074 3 O -0.620905 4 C -0.071417 5 H 0.135547 6 C -0.199014 7 H 0.150831 8 C 0.064281 9 C -0.359278 10 H 0.157434 11 H 0.157986 12 C 0.110053 13 C -0.424172 14 H 0.156000 15 H 0.165635 16 C -0.269919 17 H 0.147365 18 C -0.055138 19 H 0.143380 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.244406 2 O -0.633074 3 O -0.620905 4 C 0.064130 6 C -0.048183 8 C 0.064281 9 C -0.043858 12 C 0.110053 13 C -0.102537 16 C -0.122554 18 C 0.088242 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7983 Y= -0.2237 Z= 3.7299 Tot= 3.8210 N-N= 3.427807274699D+02 E-N=-6.141374820189D+02 KE=-3.436717825254D+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,1.9528966281,0.10 99453807,-0.2037480953|O,0.7652065266,-0.4193703091,-0.8683628407|O,3. 0097746955,0.2021104791,-1.1809444605|C,-0.0309692319,-1.3803435117,1. 4420831807|H,0.4937228004,-2.047156223,2.1230170887|C,-0.9052059712,-1 .974682238,0.4457165339|H,-0.9649303617,-3.058638193,0.3985582431|C,-1 .5733755409,0.2902634915,-0.3345871919|C,-2.3676667144,1.0166718182,-1 .1369906344|H,-2.4413195025,2.0929455948,-1.0923135212|H,-2.9936046137 ,0.5828048148,-1.9026409139|C,-0.7007652951,0.8946322561,0.7072890793| C,-0.7183869369,2.1992055452,1.0223565485|H,-0.095026726,2.6428387581, 1.7813525556|H,-1.3742690157,2.9155839704,0.5502390595|C,0.1940350055, -0.0424788578,1.4220353954|H,0.8524613028,0.4139217019,2.1692229668|C, -1.5269991339,-1.1798599659,-0.4528215445|H,-2.0769419149,-1.607497512 1,-1.2936574493||Version=EM64W-G09RevD.01|State=1-A|HF=0.0334815|RMSD= 8.895e-009|RMSF=9.737e-003|Dipole=-0.1905296,0.0884786,1.4885318|PG=C0 1 [X(C8H8O2S1)]||@ IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS, BUT TO BREAK UP BOTH, AND MAKE NEW ONES. -- A. LINCOLN (1848) Job cpu time: 0 days 0 hours 3 minutes 0.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 17:53:54 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\EXO_TS_PM6_OPT_3454.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,1.9528966281,0.1099453807,-0.2037480953 O,0,0.7652065266,-0.4193703091,-0.8683628407 O,0,3.0097746955,0.2021104791,-1.1809444605 C,0,-0.0309692319,-1.3803435117,1.4420831807 H,0,0.4937228004,-2.047156223,2.1230170887 C,0,-0.9052059712,-1.974682238,0.4457165339 H,0,-0.9649303617,-3.058638193,0.3985582431 C,0,-1.5733755409,0.2902634915,-0.3345871919 C,0,-2.3676667144,1.0166718182,-1.1369906344 H,0,-2.4413195025,2.0929455948,-1.0923135212 H,0,-2.9936046137,0.5828048148,-1.9026409139 C,0,-0.7007652951,0.8946322561,0.7072890793 C,0,-0.7183869369,2.1992055452,1.0223565485 H,0,-0.095026726,2.6428387581,1.7813525556 H,0,-1.3742690157,2.9155839704,0.5502390595 C,0,0.1940350055,-0.0424788578,1.4220353954 H,0,0.8524613028,0.4139217019,2.1692229668 C,0,-1.5269991339,-1.1798599659,-0.4528215445 H,0,-2.0769419149,-1.6074975121,-1.2936574493 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4603 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4424 calculate D2E/DX2 analytically ! ! R3 R(1,16) 2.4 frozen, calculate D2E/DX2 analyt! ! R4 R(2,18) 2.4506 frozen, calculate D2E/DX2 analyt! ! R5 R(4,5) 1.0879 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4527 calculate D2E/DX2 analytically ! ! R7 R(4,16) 1.3568 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0866 calculate D2E/DX2 analytically ! ! R9 R(6,18) 1.3512 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.3425 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.4874 calculate D2E/DX2 analytically ! ! R12 R(8,18) 1.4756 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0797 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0799 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.3422 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.4798 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0777 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0799 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0955 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.0919 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.1056 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 71.8948 calculate D2E/DX2 analytically ! ! A3 A(3,1,16) 179.9762 calculate D2E/DX2 analytically ! ! A4 A(1,2,18) 142.7566 calculate D2E/DX2 analytically ! ! A5 A(5,4,6) 117.9543 calculate D2E/DX2 analytically ! ! A6 A(5,4,16) 122.2509 calculate D2E/DX2 analytically ! ! A7 A(6,4,16) 119.5438 calculate D2E/DX2 analytically ! ! A8 A(4,6,7) 118.0974 calculate D2E/DX2 analytically ! ! A9 A(4,6,18) 119.4972 calculate D2E/DX2 analytically ! ! A10 A(7,6,18) 122.1838 calculate D2E/DX2 analytically ! ! A11 A(9,8,12) 123.087 calculate D2E/DX2 analytically ! ! A12 A(9,8,18) 120.6483 calculate D2E/DX2 analytically ! ! A13 A(12,8,18) 116.2648 calculate D2E/DX2 analytically ! ! A14 A(8,9,10) 123.7088 calculate D2E/DX2 analytically ! ! A15 A(8,9,11) 123.3174 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 112.9714 calculate D2E/DX2 analytically ! ! A17 A(8,12,13) 123.4823 calculate D2E/DX2 analytically ! ! A18 A(8,12,16) 115.8351 calculate D2E/DX2 analytically ! ! A19 A(13,12,16) 120.6697 calculate D2E/DX2 analytically ! ! A20 A(12,13,14) 123.9059 calculate D2E/DX2 analytically ! ! A21 A(12,13,15) 123.3744 calculate D2E/DX2 analytically ! ! A22 A(14,13,15) 112.7125 calculate D2E/DX2 analytically ! ! A23 A(1,16,4) 101.196 calculate D2E/DX2 analytically ! ! A24 A(1,16,12) 94.3435 calculate D2E/DX2 analytically ! ! A25 A(1,16,17) 89.7193 calculate D2E/DX2 analytically ! ! A26 A(4,16,12) 122.0935 calculate D2E/DX2 analytically ! ! A27 A(4,16,17) 120.026 calculate D2E/DX2 analytically ! ! A28 A(12,16,17) 115.4068 calculate D2E/DX2 analytically ! ! A29 A(2,18,6) 82.2338 calculate D2E/DX2 analytically ! ! A30 A(2,18,8) 74.5619 calculate D2E/DX2 analytically ! ! A31 A(2,18,19) 117.52 calculate D2E/DX2 analytically ! ! A32 A(6,18,8) 123.1773 calculate D2E/DX2 analytically ! ! A33 A(6,18,19) 120.895 calculate D2E/DX2 analytically ! ! A34 A(8,18,19) 115.8523 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,18) 174.6324 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,18) -5.3926 calculate D2E/DX2 analytically ! ! D3 D(2,1,16,4) 62.8674 calculate D2E/DX2 analytically ! ! D4 D(2,1,16,12) -61.0643 calculate D2E/DX2 analytically ! ! D5 D(2,1,16,17) -176.5262 calculate D2E/DX2 analytically ! ! D6 D(3,1,16,4) 153.7322 calculate D2E/DX2 analytically ! ! D7 D(3,1,16,12) 29.8005 calculate D2E/DX2 analytically ! ! D8 D(3,1,16,17) -85.6614 calculate D2E/DX2 analytically ! ! D9 D(1,2,18,6) -53.5659 calculate D2E/DX2 analytically ! ! D10 D(1,2,18,8) 74.0695 calculate D2E/DX2 analytically ! ! D11 D(1,2,18,19) -174.4485 calculate D2E/DX2 analytically ! ! D12 D(5,4,6,7) -2.4389 calculate D2E/DX2 analytically ! ! D13 D(5,4,6,18) -177.1505 calculate D2E/DX2 analytically ! ! D14 D(16,4,6,7) 171.9374 calculate D2E/DX2 analytically ! ! D15 D(16,4,6,18) -2.7741 calculate D2E/DX2 analytically ! ! D16 D(5,4,16,1) 90.4044 calculate D2E/DX2 analytically ! ! D17 D(5,4,16,12) -167.1646 calculate D2E/DX2 analytically ! ! D18 D(5,4,16,17) -5.8318 calculate D2E/DX2 analytically ! ! D19 D(6,4,16,1) -83.721 calculate D2E/DX2 analytically ! ! D20 D(6,4,16,12) 18.7099 calculate D2E/DX2 analytically ! ! D21 D(6,4,16,17) -179.9572 calculate D2E/DX2 analytically ! ! D22 D(4,6,18,2) 53.9881 calculate D2E/DX2 analytically ! ! D23 D(4,6,18,8) -11.7972 calculate D2E/DX2 analytically ! ! D24 D(4,6,18,19) 171.4939 calculate D2E/DX2 analytically ! ! D25 D(7,6,18,2) -120.499 calculate D2E/DX2 analytically ! ! D26 D(7,6,18,8) 173.7156 calculate D2E/DX2 analytically ! ! D27 D(7,6,18,19) -2.9933 calculate D2E/DX2 analytically ! ! D28 D(12,8,9,10) -0.158 calculate D2E/DX2 analytically ! ! D29 D(12,8,9,11) 179.2283 calculate D2E/DX2 analytically ! ! D30 D(18,8,9,10) 179.8972 calculate D2E/DX2 analytically ! ! D31 D(18,8,9,11) -0.7165 calculate D2E/DX2 analytically ! ! D32 D(9,8,12,13) 6.3357 calculate D2E/DX2 analytically ! ! D33 D(9,8,12,16) -174.9636 calculate D2E/DX2 analytically ! ! D34 D(18,8,12,13) -173.7173 calculate D2E/DX2 analytically ! ! D35 D(18,8,12,16) 4.9835 calculate D2E/DX2 analytically ! ! D36 D(9,8,18,2) 120.4161 calculate D2E/DX2 analytically ! ! D37 D(9,8,18,6) -169.9521 calculate D2E/DX2 analytically ! ! D38 D(9,8,18,19) 6.9098 calculate D2E/DX2 analytically ! ! D39 D(12,8,18,2) -59.5323 calculate D2E/DX2 analytically ! ! D40 D(12,8,18,6) 10.0995 calculate D2E/DX2 analytically ! ! D41 D(12,8,18,19) -173.0386 calculate D2E/DX2 analytically ! ! D42 D(8,12,13,14) 179.4836 calculate D2E/DX2 analytically ! ! D43 D(8,12,13,15) 0.5342 calculate D2E/DX2 analytically ! ! D44 D(16,12,13,14) 0.8432 calculate D2E/DX2 analytically ! ! D45 D(16,12,13,15) -178.1062 calculate D2E/DX2 analytically ! ! D46 D(8,12,16,1) 86.6939 calculate D2E/DX2 analytically ! ! D47 D(8,12,16,4) -19.4162 calculate D2E/DX2 analytically ! ! D48 D(8,12,16,17) 178.4495 calculate D2E/DX2 analytically ! ! D49 D(13,12,16,1) -94.566 calculate D2E/DX2 analytically ! ! D50 D(13,12,16,4) 159.3239 calculate D2E/DX2 analytically ! ! D51 D(13,12,16,17) -2.8104 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 1.952897 0.109945 -0.203748 2 8 0 0.765207 -0.419370 -0.868363 3 8 0 3.009775 0.202110 -1.180944 4 6 0 -0.030969 -1.380344 1.442083 5 1 0 0.493723 -2.047156 2.123017 6 6 0 -0.905206 -1.974682 0.445717 7 1 0 -0.964930 -3.058638 0.398558 8 6 0 -1.573376 0.290263 -0.334587 9 6 0 -2.367667 1.016672 -1.136991 10 1 0 -2.441320 2.092946 -1.092314 11 1 0 -2.993605 0.582805 -1.902641 12 6 0 -0.700765 0.894632 0.707289 13 6 0 -0.718387 2.199206 1.022357 14 1 0 -0.095027 2.642839 1.781353 15 1 0 -1.374269 2.915584 0.550239 16 6 0 0.194035 -0.042479 1.422035 17 1 0 0.852461 0.413922 2.169223 18 6 0 -1.526999 -1.179860 -0.452822 19 1 0 -2.076942 -1.607498 -1.293657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.460307 0.000000 3 O 1.442359 2.349900 0.000000 4 C 2.977490 2.625933 4.316313 0.000000 5 H 3.492293 3.416393 4.722910 1.087939 0.000000 6 C 3.596697 2.633643 4.765661 1.452679 2.185313 7 H 4.349300 3.400617 5.378252 2.185841 2.474777 8 C 3.533303 2.501492 4.661476 2.885568 3.971932 9 C 4.512246 3.456772 5.438963 4.225809 5.310578 10 H 4.902140 4.079668 5.770402 4.929168 6.007767 11 H 5.251448 4.025264 6.058575 4.880404 5.940040 12 C 2.913356 2.521578 4.220559 2.482753 3.476378 13 C 3.606119 3.554266 4.768869 3.669044 4.551072 14 H 3.814468 4.139821 4.936816 4.037970 4.739136 15 H 4.417028 4.208528 5.438729 4.588555 5.530987 16 C 2.400000 2.390441 3.842358 1.356802 2.144742 17 H 2.633316 3.151018 3.990299 2.128044 2.487515 18 C 3.719585 2.450556 4.798158 2.422594 3.386807 19 H 4.514101 3.109715 5.400192 3.423723 4.298288 6 7 8 9 10 6 C 0.000000 7 H 1.086624 0.000000 8 C 2.487027 3.481788 0.000000 9 C 3.686727 4.575339 1.342542 0.000000 10 H 4.612025 5.562485 2.139425 1.079716 0.000000 11 H 4.051781 4.761422 2.135749 1.079935 1.800604 12 C 2.888457 3.974097 1.487352 2.488940 2.775618 13 C 4.217672 5.300456 2.493263 2.963324 2.729765 14 H 4.874609 5.930910 3.492467 4.040549 3.750391 15 H 4.913822 5.990150 2.777565 2.727536 2.124455 16 C 2.427950 3.389384 2.513997 3.772629 4.222213 17 H 3.430058 4.300795 3.488415 4.654415 4.930085 18 C 1.351199 2.137891 1.475599 2.449400 3.457772 19 H 2.129134 2.491179 2.185153 2.644869 3.723787 11 12 13 14 15 11 H 0.000000 12 C 3.487991 0.000000 13 C 4.042892 1.342196 0.000000 14 H 5.120283 2.139336 1.077712 0.000000 15 H 3.752429 2.136005 1.079942 1.796244 0.000000 16 C 4.648172 1.479766 2.453040 2.724628 3.459731 17 H 5.603643 2.186515 2.640096 2.452804 3.719913 18 C 2.712913 2.516354 3.774664 4.653505 4.219256 19 H 2.451236 3.486876 4.658388 5.607944 4.934771 16 17 18 19 16 C 0.000000 17 H 1.095498 0.000000 18 C 2.787594 3.882923 0.000000 19 H 3.870608 4.965791 1.091932 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 1.872430 0.241096 -0.048969 2 8 0 0.782344 -0.285346 -0.865712 3 8 0 2.994288 0.506375 -0.915836 4 6 0 -0.123965 -1.542793 1.253948 5 1 0 0.391414 -2.246243 1.904451 6 6 0 -0.871369 -2.077557 0.128919 7 1 0 -0.849267 -3.151339 -0.036177 8 6 0 -1.636113 0.213082 -0.465591 9 6 0 -2.414162 0.972097 -1.253597 10 1 0 -2.568127 2.030162 -1.103330 11 1 0 -2.944539 0.586704 -2.111754 12 6 0 -0.894662 0.752685 0.705433 13 6 0 -1.030779 2.010970 1.152288 14 1 0 -0.503137 2.406622 2.004648 15 1 0 -1.696745 2.732375 0.702467 16 6 0 0.005396 -0.199382 1.393308 17 1 0 0.567925 0.212434 2.238343 18 6 0 -1.475177 -1.229276 -0.732228 19 1 0 -1.924467 -1.595447 -1.657633 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4536868 0.8600124 0.7685405 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7807274699 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\EXO_TS_PM6_OPT_3454.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) = 0.334814791021E-01 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 1.0010 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=2.55D-01 Max=3.35D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.65D-02 Max=5.53D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.06D-02 Max=2.08D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.32D-03 Max=6.52D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.58D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.55D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.44D-05 Max=5.46D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.43D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=6.88D-06 Max=4.82D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.56D-06 Max=1.28D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=4.05D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.98D-08 Max=4.21D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 1 RMS=1.18D-08 Max=8.22D-08 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=1.96D-09 Max=1.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 97.82 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 -- -1.19428 -1.10163 -1.05419 -1.01135 -0.98785 Alpha occ. eigenvalues -- -0.90145 -0.83784 -0.77140 -0.74211 -0.71811 Alpha occ. eigenvalues -- -0.63032 -0.60406 -0.59575 -0.55535 -0.55195 Alpha occ. eigenvalues -- -0.54662 -0.52478 -0.52196 -0.50749 -0.48596 Alpha occ. eigenvalues -- -0.47700 -0.44970 -0.43484 -0.42609 -0.40488 Alpha occ. eigenvalues -- -0.38913 -0.38744 -0.36529 -0.31610 Alpha virt. eigenvalues -- -0.03218 -0.02786 0.02680 0.04078 0.04778 Alpha virt. eigenvalues -- 0.06022 0.09581 0.13935 0.14368 0.15720 Alpha virt. eigenvalues -- 0.16790 0.18626 0.19497 0.19829 0.20831 Alpha virt. eigenvalues -- 0.20917 0.21781 0.22021 0.22374 0.22697 Alpha virt. eigenvalues -- 0.22774 0.23101 0.23804 0.24209 0.24841 Alpha virt. eigenvalues -- 0.25188 0.26116 0.29682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.755594 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.633074 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.620905 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.071417 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.864453 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.199014 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 H 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 0.849169 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.935719 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.359278 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.842566 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.842014 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.889947 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 4.424172 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834365 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.269919 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852635 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055138 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 H 0.000000 6 C 0.000000 7 H 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 C 0.000000 19 H 0.856620 Mulliken charges: 1 1 S 1.244406 2 O -0.633074 3 O -0.620905 4 C -0.071417 5 H 0.135547 6 C -0.199014 7 H 0.150831 8 C 0.064281 9 C -0.359278 10 H 0.157434 11 H 0.157986 12 C 0.110053 13 C -0.424172 14 H 0.156000 15 H 0.165635 16 C -0.269919 17 H 0.147365 18 C -0.055138 19 H 0.143380 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.244406 2 O -0.633074 3 O -0.620905 4 C 0.064130 6 C -0.048183 8 C 0.064281 9 C -0.043858 12 C 0.110053 13 C -0.102537 16 C -0.122554 18 C 0.088242 APT charges: 1 1 S 1.250934 2 O -0.563922 3 O -0.662042 4 C 0.065946 5 H 0.156932 6 C -0.407935 7 H 0.189214 8 C 0.043763 9 C -0.450119 10 H 0.166587 11 H 0.224708 12 C 0.228144 13 C -0.547839 14 H 0.216221 15 H 0.176406 16 C -0.397533 17 H 0.171414 18 C -0.022865 19 H 0.161978 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.250934 2 O -0.563922 3 O -0.662042 4 C 0.222878 6 C -0.218721 8 C 0.043763 9 C -0.058824 12 C 0.228144 13 C -0.155211 16 C -0.226118 18 C 0.139113 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7983 Y= -0.2237 Z= 3.7299 Tot= 3.8210 N-N= 3.427807274699D+02 E-N=-6.141374820248D+02 KE=-3.436717825470D+01 Exact polarizability: 95.342 0.507 112.615 33.565 3.496 85.489 Approx polarizability: 74.091 2.647 91.320 24.152 0.587 65.294 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 --- -117.0552 -72.9938 -59.8270 -24.4127 -0.0090 -0.0042 Low frequencies --- 0.0068 42.4072 67.1918 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 127.8757900 27.6967230 20.2346669 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 -- -112.1254 31.4401 54.8371 Red. masses -- 13.8747 4.6466 6.9532 Frc consts -- 0.1028 0.0027 0.0123 IR Inten -- 1.3799 1.1371 8.5320 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.09 -0.01 0.12 0.02 0.06 0.22 0.08 -0.01 2 8 -0.20 0.60 -0.09 0.08 0.03 0.13 0.06 0.08 0.23 3 8 0.21 -0.58 0.09 0.07 0.02 -0.01 0.07 0.00 -0.25 4 6 0.12 0.01 -0.03 -0.07 -0.03 -0.04 -0.06 -0.04 -0.01 5 1 0.18 0.03 -0.06 -0.10 -0.04 -0.03 0.01 -0.04 -0.07 6 6 0.12 -0.02 -0.02 -0.03 -0.01 -0.08 -0.17 -0.04 0.05 7 1 0.18 -0.02 -0.03 0.02 -0.01 -0.13 -0.24 -0.05 0.10 8 6 -0.05 -0.06 0.03 -0.11 -0.02 0.01 -0.06 -0.02 -0.02 9 6 -0.07 -0.09 0.01 -0.30 -0.07 0.16 0.14 0.04 -0.15 10 1 -0.11 -0.10 0.01 -0.39 -0.09 0.23 0.28 0.08 -0.23 11 1 -0.04 -0.11 0.01 -0.40 -0.08 0.22 0.16 0.07 -0.17 12 6 -0.06 -0.03 0.02 -0.01 0.00 -0.07 -0.10 -0.05 0.02 13 6 -0.08 -0.02 0.00 0.17 0.06 -0.18 -0.18 -0.09 0.10 14 1 -0.07 0.01 -0.03 0.24 0.07 -0.24 -0.21 -0.11 0.13 15 1 -0.11 -0.05 0.00 0.24 0.10 -0.23 -0.22 -0.10 0.14 16 6 0.02 0.01 0.00 -0.08 -0.04 -0.03 -0.06 -0.04 -0.02 17 1 0.00 0.04 0.00 -0.08 -0.05 -0.02 0.04 -0.02 -0.10 18 6 0.03 -0.05 0.02 -0.05 0.00 -0.06 -0.22 -0.05 0.08 19 1 0.02 -0.07 0.03 -0.03 0.02 -0.08 -0.36 -0.09 0.16 4 5 6 A A A Frequencies -- 86.6389 148.4762 204.2758 Red. masses -- 5.1023 5.0698 6.1473 Frc consts -- 0.0226 0.0658 0.1511 IR Inten -- 0.0992 5.3228 19.1880 Atom AN X Y Z X Y Z X Y Z 1 16 -0.09 0.13 0.01 0.00 -0.03 -0.01 -0.04 0.22 -0.10 2 8 -0.08 0.12 0.01 0.11 -0.01 -0.18 0.13 -0.15 -0.08 3 8 -0.07 0.09 0.02 0.15 0.09 0.24 0.16 -0.12 0.07 4 6 -0.05 -0.13 0.02 0.13 0.03 -0.11 -0.20 -0.04 0.11 5 1 -0.08 -0.16 0.02 0.26 0.05 -0.19 -0.33 -0.06 0.19 6 6 -0.10 -0.10 0.04 -0.09 -0.01 0.05 -0.21 -0.02 0.11 7 1 -0.18 -0.11 0.06 -0.16 -0.02 0.12 -0.37 -0.04 0.20 8 6 0.05 -0.06 0.01 -0.10 -0.02 0.03 0.08 0.01 -0.05 9 6 0.18 0.00 -0.07 -0.04 0.01 -0.01 -0.08 -0.02 0.08 10 1 0.30 0.03 -0.13 0.11 0.05 -0.11 -0.18 -0.05 0.16 11 1 0.17 0.02 -0.07 -0.13 0.00 0.05 -0.14 -0.03 0.12 12 6 0.10 -0.08 -0.01 0.00 0.00 -0.05 0.08 -0.02 -0.03 13 6 0.31 -0.01 -0.14 -0.03 -0.02 -0.01 -0.04 -0.08 0.11 14 1 0.37 -0.01 -0.17 0.05 0.00 -0.06 -0.11 -0.14 0.18 15 1 0.42 0.05 -0.21 -0.12 -0.05 0.07 -0.09 -0.09 0.18 16 6 0.00 -0.14 0.03 0.10 0.03 -0.13 0.06 -0.04 -0.05 17 1 0.00 -0.18 0.05 0.14 0.05 -0.16 0.15 -0.06 -0.10 18 6 -0.09 -0.08 0.06 -0.28 -0.05 0.15 0.09 0.02 -0.07 19 1 -0.17 -0.08 0.10 -0.55 -0.12 0.31 0.27 0.05 -0.16 7 8 9 A A A Frequencies -- 219.7888 314.4264 331.6247 Red. masses -- 6.8065 6.3274 2.5668 Frc consts -- 0.1937 0.3686 0.1663 IR Inten -- 19.1730 15.4008 1.1858 Atom AN X Y Z X Y Z X Y Z 1 16 -0.09 0.19 0.02 -0.04 0.02 0.19 0.00 0.00 0.02 2 8 0.06 -0.31 0.14 -0.04 0.01 0.12 0.00 0.01 0.00 3 8 -0.01 -0.23 -0.01 -0.20 -0.08 -0.07 -0.02 0.00 -0.01 4 6 0.19 0.00 -0.15 0.14 0.03 -0.12 0.02 -0.02 0.00 5 1 0.33 0.00 -0.27 0.19 0.03 -0.17 0.01 -0.03 -0.01 6 6 0.18 0.02 -0.16 -0.11 0.03 0.05 -0.02 -0.02 0.02 7 1 0.34 0.05 -0.30 -0.37 0.00 0.22 -0.07 -0.03 0.07 8 6 -0.09 0.01 0.06 0.13 0.05 -0.15 0.05 -0.05 -0.02 9 6 0.05 0.08 -0.01 -0.10 -0.06 -0.03 0.06 0.16 0.18 10 1 0.15 0.10 -0.04 -0.16 -0.06 -0.08 0.21 0.16 0.40 11 1 0.07 0.12 -0.04 -0.26 -0.17 0.11 -0.07 0.40 0.16 12 6 -0.07 0.00 0.05 0.18 0.04 -0.17 0.05 -0.05 -0.02 13 6 0.02 0.04 -0.03 0.01 -0.07 0.07 -0.16 -0.01 -0.19 14 1 0.07 0.07 -0.08 -0.04 -0.17 0.15 -0.30 0.22 -0.22 15 1 0.05 0.05 -0.07 -0.09 -0.08 0.22 -0.24 -0.19 -0.38 16 6 -0.05 0.00 0.03 0.24 0.04 -0.19 0.05 -0.02 0.01 17 1 -0.14 -0.02 0.10 0.23 0.04 -0.18 0.05 -0.01 0.01 18 6 -0.12 0.01 0.04 0.00 0.02 -0.04 0.01 -0.04 -0.02 19 1 -0.31 0.01 0.13 -0.09 -0.03 0.02 -0.01 -0.04 -0.01 10 11 12 A A A Frequencies -- 393.1354 424.1935 438.7169 Red. masses -- 2.3452 2.4350 3.8583 Frc consts -- 0.2136 0.2582 0.4375 IR Inten -- 3.8616 6.2408 21.7767 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.02 0.12 2 8 0.00 0.01 0.00 0.02 0.01 -0.03 0.15 0.02 -0.15 3 8 -0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.10 -0.05 -0.09 4 6 -0.09 0.04 0.13 -0.10 -0.04 -0.01 -0.11 0.02 -0.02 5 1 -0.38 0.06 0.37 -0.31 -0.09 0.10 -0.19 0.03 0.07 6 6 0.15 0.03 -0.04 0.04 -0.01 -0.12 -0.04 -0.05 -0.02 7 1 0.44 0.05 -0.16 0.16 0.02 -0.25 0.07 -0.03 -0.07 8 6 -0.08 -0.04 -0.06 0.11 0.05 0.07 -0.14 -0.07 0.18 9 6 -0.01 0.09 0.00 0.01 -0.12 0.00 0.08 -0.03 0.01 10 1 0.27 0.14 0.00 0.07 -0.07 -0.32 0.02 -0.04 0.03 11 1 -0.22 0.20 0.08 -0.15 -0.38 0.22 0.34 0.01 -0.17 12 6 0.05 -0.03 -0.14 0.17 0.08 0.02 -0.08 0.01 0.09 13 6 0.03 -0.10 0.05 -0.09 0.06 -0.01 0.00 0.07 -0.02 14 1 0.15 -0.21 0.03 -0.29 0.21 0.04 0.35 0.26 -0.33 15 1 -0.06 -0.05 0.26 -0.17 -0.09 -0.16 -0.29 -0.08 0.19 16 6 0.04 0.04 -0.05 0.03 -0.04 0.05 0.10 0.03 -0.13 17 1 -0.02 0.09 -0.03 -0.03 -0.15 0.14 0.18 -0.01 -0.16 18 6 -0.07 -0.06 0.03 -0.10 0.04 0.05 0.03 -0.01 -0.03 19 1 -0.10 -0.12 0.07 -0.28 0.10 0.11 0.24 0.09 -0.17 13 14 15 A A A Frequencies -- 456.8358 476.8566 551.7553 Red. masses -- 3.8000 5.1668 4.0403 Frc consts -- 0.4673 0.6922 0.7247 IR Inten -- 49.4103 3.0580 6.0059 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 0.08 0.01 0.01 0.03 0.00 0.00 0.00 2 8 0.19 0.04 -0.22 0.07 0.01 -0.08 0.01 0.00 -0.01 3 8 -0.08 -0.05 -0.11 -0.03 -0.01 -0.04 0.00 0.00 -0.01 4 6 0.04 0.00 0.00 0.10 -0.12 0.16 -0.04 0.18 -0.03 5 1 0.15 0.04 -0.04 0.04 -0.23 0.07 -0.15 0.03 -0.09 6 6 0.01 -0.03 0.04 0.01 0.20 0.07 -0.05 0.19 -0.07 7 1 -0.07 -0.04 0.12 -0.02 0.21 -0.12 -0.04 0.15 0.14 8 6 0.09 0.00 -0.10 -0.14 0.16 -0.02 0.07 -0.10 -0.01 9 6 -0.02 0.03 0.04 -0.13 0.06 -0.16 0.04 -0.10 0.04 10 1 0.04 0.03 0.12 -0.28 0.05 -0.32 -0.30 -0.19 0.29 11 1 -0.17 0.09 0.10 0.03 -0.12 -0.19 0.36 -0.02 -0.20 12 6 -0.04 0.02 -0.04 0.01 -0.20 0.05 0.02 -0.12 0.06 13 6 0.02 0.00 0.05 -0.02 -0.16 -0.12 0.05 -0.11 0.00 14 1 -0.24 -0.24 0.33 -0.09 0.04 -0.19 0.14 -0.06 -0.08 15 1 0.37 0.21 -0.12 -0.06 -0.30 -0.30 0.00 -0.13 0.03 16 6 -0.20 0.00 0.11 0.10 -0.13 0.12 0.09 0.12 0.22 17 1 -0.38 0.00 0.23 0.08 -0.03 0.08 0.01 0.10 0.27 18 6 -0.02 -0.05 0.04 0.01 0.21 0.07 -0.15 -0.05 -0.20 19 1 -0.19 -0.12 0.15 0.11 0.12 0.04 -0.37 -0.11 -0.06 16 17 18 A A A Frequencies -- 585.0400 607.8793 718.0634 Red. masses -- 1.2457 1.1724 2.9804 Frc consts -- 0.2512 0.2552 0.9054 IR Inten -- 6.8591 0.9462 2.8490 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 0.01 2 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 3 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 4 6 0.00 0.04 -0.02 0.03 -0.01 -0.02 -0.03 -0.03 0.06 5 1 0.10 0.01 -0.12 0.07 -0.01 -0.05 -0.11 -0.02 0.12 6 6 -0.04 0.04 0.01 -0.02 0.00 0.01 0.05 0.03 -0.03 7 1 0.03 0.04 0.01 -0.12 -0.01 0.07 0.00 0.03 0.00 8 6 -0.05 -0.04 0.04 0.02 0.01 -0.02 0.20 0.05 -0.14 9 6 0.02 -0.02 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.02 10 1 0.53 0.11 -0.37 0.16 0.04 -0.12 0.11 0.02 -0.08 11 1 -0.44 -0.13 0.34 -0.20 -0.04 0.14 -0.35 -0.11 0.27 12 6 -0.02 -0.03 0.02 0.02 0.01 -0.03 -0.23 -0.06 0.19 13 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.04 -0.01 14 1 -0.12 -0.08 0.11 0.46 0.17 -0.36 0.26 0.14 -0.21 15 1 0.17 0.05 -0.13 -0.47 -0.19 0.40 0.03 0.05 -0.02 16 6 0.02 0.03 0.04 -0.07 -0.01 0.07 0.05 -0.01 -0.09 17 1 0.08 0.04 -0.02 -0.20 -0.03 0.16 0.34 0.06 -0.32 18 6 0.01 0.00 -0.06 0.02 0.01 -0.01 -0.01 0.00 -0.01 19 1 0.25 0.04 -0.20 0.01 0.00 0.00 -0.40 -0.10 0.21 19 20 21 A A A Frequencies -- 805.7838 816.6654 838.5259 Red. masses -- 1.3069 4.6864 3.3956 Frc consts -- 0.5000 1.8415 1.4067 IR Inten -- 73.8362 4.2942 1.2604 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 0.01 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 -0.01 3 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.03 0.06 0.16 -0.19 0.16 0.03 -0.05 0.03 5 1 0.45 -0.04 -0.33 -0.08 -0.24 0.25 -0.08 -0.17 0.01 6 6 -0.05 0.04 0.04 0.03 0.29 0.02 0.01 -0.06 0.00 7 1 0.54 0.10 -0.34 -0.39 0.24 0.17 0.02 -0.09 0.16 8 6 0.05 -0.01 -0.04 -0.04 -0.12 0.08 -0.11 -0.02 -0.13 9 6 0.01 -0.02 0.01 0.08 -0.10 0.06 -0.12 0.05 -0.14 10 1 -0.09 -0.05 0.11 0.24 -0.07 0.11 0.05 0.07 0.07 11 1 0.03 0.01 -0.02 0.08 0.00 0.02 -0.24 0.39 -0.20 12 6 0.02 0.03 -0.02 0.01 0.11 -0.08 0.06 0.11 0.11 13 6 0.00 0.02 0.00 -0.04 0.12 0.02 0.02 0.17 0.11 14 1 0.04 0.03 -0.02 -0.06 -0.02 0.11 -0.16 0.48 0.05 15 1 -0.09 -0.01 0.09 0.01 0.22 0.13 -0.06 0.00 -0.09 16 6 -0.04 -0.03 0.01 -0.09 -0.13 -0.13 0.13 -0.05 0.13 17 1 0.24 0.03 -0.21 -0.12 0.01 -0.16 0.20 -0.18 0.14 18 6 -0.08 -0.02 0.01 -0.04 0.01 -0.19 -0.03 -0.16 -0.11 19 1 0.26 0.01 -0.17 -0.27 -0.14 -0.01 0.04 -0.28 -0.09 22 23 24 A A A Frequencies -- 910.9717 947.4635 949.2511 Red. masses -- 1.4726 1.5774 1.5396 Frc consts -- 0.7200 0.8343 0.8174 IR Inten -- 2.9874 1.5077 6.4342 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 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 8 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 0.02 0.06 0.01 0.02 0.01 0.03 -0.02 0.03 5 1 0.42 0.03 -0.33 0.05 0.16 0.12 -0.05 -0.04 0.07 6 6 0.07 -0.02 -0.05 0.02 0.02 0.02 0.03 -0.04 -0.02 7 1 -0.27 -0.06 0.21 0.04 0.00 0.14 -0.06 -0.07 0.19 8 6 -0.05 0.00 0.04 0.01 0.02 0.00 0.01 0.04 0.00 9 6 -0.01 0.02 0.00 0.01 0.05 0.03 0.01 0.12 0.06 10 1 0.02 0.03 -0.10 -0.17 0.04 -0.20 -0.40 0.09 -0.46 11 1 0.04 -0.02 -0.02 0.10 -0.22 0.07 0.22 -0.45 0.14 12 6 0.05 0.01 -0.03 0.02 -0.02 0.02 -0.01 0.01 -0.01 13 6 0.01 -0.02 0.00 0.09 -0.05 0.09 -0.05 0.03 -0.05 14 1 -0.06 0.01 0.03 -0.22 0.50 -0.03 0.10 -0.24 0.02 15 1 -0.07 -0.09 0.00 -0.12 -0.48 -0.39 0.04 0.23 0.21 16 6 -0.05 0.00 0.04 -0.09 0.01 -0.10 0.02 -0.01 0.05 17 1 0.44 0.07 -0.32 -0.16 0.07 -0.06 0.14 0.02 -0.06 18 6 0.08 0.01 -0.03 -0.04 -0.05 -0.04 -0.06 -0.09 -0.05 19 1 -0.41 -0.06 0.23 0.11 -0.07 -0.09 0.18 -0.05 -0.17 25 26 27 A A A Frequencies -- 966.3882 990.8914 1024.0965 Red. masses -- 1.4988 1.5787 1.4053 Frc consts -- 0.8247 0.9133 0.8683 IR Inten -- 2.8298 6.6581 33.2470 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 2 8 -0.02 -0.01 0.00 0.04 0.01 0.01 0.02 0.01 0.01 3 8 0.02 0.00 -0.01 -0.03 -0.01 0.02 -0.01 0.00 0.01 4 6 -0.01 -0.01 0.01 0.11 0.01 -0.08 0.01 0.00 -0.01 5 1 0.11 -0.01 -0.09 -0.46 0.01 0.36 -0.03 0.00 0.03 6 6 -0.09 -0.01 0.07 -0.08 -0.02 0.04 -0.01 0.00 0.00 7 1 0.47 0.04 -0.23 0.26 0.02 -0.19 0.02 0.00 -0.01 8 6 -0.03 0.00 0.02 -0.01 0.00 0.01 -0.03 -0.01 0.02 9 6 -0.01 0.05 0.03 0.00 0.00 0.00 0.06 0.02 -0.04 10 1 -0.05 0.06 -0.24 0.02 0.01 -0.02 -0.25 -0.06 0.18 11 1 0.10 -0.15 0.02 0.02 0.00 -0.02 -0.24 -0.06 0.18 12 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.04 0.02 -0.04 13 6 -0.01 0.01 0.00 0.03 0.00 -0.01 -0.11 -0.05 0.09 14 1 0.02 -0.01 -0.01 -0.10 0.00 0.06 0.46 0.18 -0.37 15 1 0.06 0.06 -0.02 -0.12 -0.09 0.05 0.46 0.19 -0.37 16 6 0.05 0.00 -0.04 -0.09 0.00 0.08 -0.02 0.00 0.01 17 1 -0.32 -0.08 0.25 0.51 0.12 -0.39 0.09 0.01 -0.07 18 6 0.11 -0.02 -0.09 0.05 0.01 -0.02 0.01 0.00 -0.01 19 1 -0.52 -0.18 0.29 -0.17 -0.02 0.10 -0.04 0.00 0.02 28 29 30 A A A Frequencies -- 1034.8798 1054.7856 1108.2667 Red. masses -- 1.3658 10.6965 1.8293 Frc consts -- 0.8618 7.0116 1.3238 IR Inten -- 183.7912 10.7940 5.4729 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.08 -0.07 -0.23 0.00 0.00 0.00 2 8 0.01 0.00 0.00 0.48 0.22 0.28 0.01 0.00 0.00 3 8 -0.01 0.00 0.00 -0.33 -0.09 0.18 0.00 0.00 0.00 4 6 0.01 0.00 0.00 -0.04 0.00 0.02 0.08 -0.03 0.15 5 1 -0.02 0.00 0.02 0.12 0.00 -0.12 0.20 0.14 0.21 6 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.07 -0.13 -0.09 7 1 -0.01 0.00 0.00 0.02 0.00 0.04 -0.16 -0.09 -0.30 8 6 0.04 0.01 -0.03 0.00 0.00 -0.01 0.01 0.02 0.02 9 6 -0.12 -0.03 0.09 -0.01 0.01 0.00 0.00 -0.01 -0.01 10 1 0.49 0.12 -0.35 0.00 0.01 -0.03 0.03 -0.01 0.03 11 1 0.49 0.13 -0.36 0.01 -0.01 0.00 -0.03 0.06 -0.02 12 6 0.02 0.01 -0.02 -0.03 -0.01 0.03 -0.03 0.00 -0.03 13 6 -0.05 -0.02 0.04 0.03 0.02 -0.02 0.01 0.00 0.01 14 1 0.23 0.09 -0.18 -0.12 -0.05 0.10 -0.04 0.07 0.00 15 1 0.22 0.09 -0.18 -0.09 -0.02 0.08 0.00 -0.03 -0.03 16 6 -0.01 0.00 0.01 0.09 0.00 -0.07 0.05 0.05 0.03 17 1 0.05 0.01 -0.04 -0.44 -0.13 0.35 -0.21 0.57 -0.05 18 6 -0.01 0.00 0.01 0.00 -0.01 0.01 -0.03 0.00 -0.06 19 1 0.07 0.01 -0.03 0.06 -0.04 -0.01 -0.21 0.49 -0.16 31 32 33 A A A Frequencies -- 1136.4578 1157.2868 1190.1044 Red. masses -- 18.9278 1.4570 1.0673 Frc consts -- 14.4032 1.1498 0.8907 IR Inten -- 173.3918 13.7515 3.4610 Atom AN X Y Z X Y Z X Y Z 1 16 0.45 0.15 -0.10 -0.01 0.00 0.00 0.00 0.00 0.00 2 8 -0.29 -0.15 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.58 -0.14 0.42 0.01 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.02 0.01 0.01 0.01 0.01 0.00 0.00 5 1 0.05 0.07 0.05 0.22 0.45 0.32 -0.24 -0.47 -0.32 6 6 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 7 1 0.02 -0.01 0.05 0.30 -0.06 0.42 0.36 -0.07 0.54 8 6 0.00 0.02 0.01 0.02 0.09 0.05 0.01 0.04 0.03 9 6 0.00 -0.01 -0.02 -0.03 -0.03 -0.05 0.00 -0.01 -0.01 10 1 0.00 -0.01 0.04 0.06 -0.01 0.07 0.03 -0.01 0.04 11 1 -0.05 0.04 0.00 -0.10 0.20 -0.08 -0.02 0.05 -0.01 12 6 0.01 -0.01 0.02 0.07 -0.03 0.08 -0.03 0.01 -0.03 13 6 -0.01 0.00 -0.01 -0.03 -0.01 -0.05 0.01 -0.01 0.01 14 1 0.02 -0.06 0.00 0.09 -0.23 0.00 -0.01 0.03 -0.01 15 1 0.00 0.03 0.04 0.02 0.07 0.07 -0.01 -0.03 -0.03 16 6 -0.03 0.00 0.01 -0.05 -0.02 -0.05 0.00 -0.02 0.00 17 1 -0.13 -0.01 0.08 0.06 -0.30 0.04 -0.11 0.26 -0.07 18 6 -0.01 -0.01 -0.02 -0.03 -0.03 -0.07 0.01 -0.01 0.00 19 1 -0.06 0.07 -0.03 -0.12 0.27 -0.12 -0.09 0.28 -0.06 34 35 36 A A A Frequencies -- 1262.8956 1311.1335 1329.8248 Red. masses -- 1.3644 1.2547 1.1779 Frc consts -- 1.2821 1.2708 1.2273 IR Inten -- 0.2452 7.4629 28.6398 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 -0.01 -0.01 -0.02 0.02 0.03 0.03 -0.02 0.00 -0.04 5 1 -0.03 -0.04 -0.04 -0.15 -0.30 -0.20 0.00 0.04 0.00 6 6 0.00 -0.01 -0.01 0.03 0.00 0.04 0.02 0.03 0.03 7 1 -0.04 0.00 -0.07 -0.21 0.05 -0.33 -0.04 0.04 -0.06 8 6 0.02 0.09 0.06 0.02 0.02 0.04 0.01 -0.06 -0.01 9 6 -0.02 -0.02 -0.03 0.00 -0.01 0.00 0.02 -0.01 0.02 10 1 0.04 0.00 0.06 -0.21 0.00 -0.28 -0.29 0.00 -0.39 11 1 -0.06 0.13 -0.04 -0.15 0.37 -0.07 -0.14 0.39 -0.07 12 6 0.08 -0.03 0.09 0.02 0.02 0.04 0.04 -0.04 0.03 13 6 -0.02 0.00 -0.03 -0.01 0.01 0.00 0.00 -0.03 -0.02 14 1 0.06 -0.14 0.00 0.20 -0.38 0.05 -0.22 0.39 -0.07 15 1 0.02 0.07 0.07 -0.11 -0.24 -0.25 0.16 0.34 0.36 16 6 -0.03 0.00 -0.03 -0.04 0.05 -0.04 -0.01 -0.02 -0.01 17 1 -0.23 0.61 -0.18 0.04 -0.18 0.03 -0.06 0.15 -0.06 18 6 -0.01 -0.02 -0.03 0.01 -0.08 -0.01 0.01 -0.01 0.02 19 1 0.19 -0.62 0.12 -0.07 0.18 -0.07 -0.06 0.23 -0.04 37 38 39 A A A Frequencies -- 1349.9306 1377.8190 1409.3436 Red. masses -- 1.4528 1.8658 5.4875 Frc consts -- 1.5598 2.0869 6.4218 IR Inten -- 4.7250 12.3967 31.7518 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 0.04 0.03 0.06 0.02 0.09 -0.13 -0.08 -0.19 5 1 -0.13 -0.25 -0.17 -0.03 -0.14 -0.04 0.14 0.39 0.18 6 6 0.03 -0.01 0.05 -0.05 -0.06 -0.08 0.12 0.09 0.19 7 1 -0.18 0.03 -0.28 0.05 -0.07 0.08 -0.23 0.12 -0.36 8 6 -0.01 0.07 0.01 0.04 0.10 0.09 0.07 0.25 0.18 9 6 -0.04 0.02 -0.04 0.03 -0.05 0.02 0.00 -0.04 -0.01 10 1 0.28 0.02 0.38 -0.10 -0.03 -0.14 0.08 0.00 0.11 11 1 0.13 -0.37 0.04 -0.12 0.34 -0.04 -0.06 0.16 -0.02 12 6 0.04 -0.04 0.04 -0.08 0.01 -0.10 -0.20 0.05 -0.23 13 6 0.00 -0.05 -0.03 0.02 -0.07 -0.01 0.03 -0.02 0.02 14 1 -0.16 0.27 -0.07 -0.18 0.29 -0.07 -0.08 0.15 -0.03 15 1 0.13 0.25 0.28 0.08 0.10 0.14 -0.04 -0.10 -0.10 16 6 -0.05 0.05 -0.05 0.00 0.06 0.00 0.12 -0.13 0.13 17 1 0.05 -0.20 0.03 0.17 -0.46 0.14 0.00 0.22 -0.05 18 6 0.00 -0.08 -0.03 -0.02 0.03 -0.03 0.00 -0.22 -0.06 19 1 -0.08 0.18 -0.08 0.15 -0.52 0.10 -0.07 0.16 -0.10 40 41 42 A A A Frequencies -- 1669.5488 1728.7432 1756.3563 Red. masses -- 9.8879 9.4117 9.8388 Frc consts -- 16.2388 16.5722 17.8821 IR Inten -- 37.9544 14.0883 1.0182 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 -0.01 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 0.10 0.50 0.14 0.02 0.32 0.03 0.01 0.07 0.02 5 1 -0.08 0.22 -0.07 -0.15 -0.10 -0.21 -0.02 0.01 -0.03 6 6 -0.18 0.13 -0.27 0.23 -0.30 0.32 0.00 0.00 0.00 7 1 -0.15 0.16 -0.15 -0.09 -0.18 -0.19 0.00 0.02 -0.02 8 6 -0.03 0.05 -0.01 -0.07 0.04 -0.08 0.39 -0.35 0.40 9 6 0.01 0.00 0.01 0.08 -0.09 0.08 -0.30 0.29 -0.30 10 1 0.01 0.00 0.01 0.00 -0.09 -0.03 -0.03 0.27 0.05 11 1 0.01 0.01 0.02 0.02 0.04 0.05 -0.13 -0.09 -0.21 12 6 -0.02 0.04 -0.01 0.00 -0.14 -0.06 -0.03 -0.21 -0.14 13 6 -0.01 0.02 -0.01 -0.02 0.15 0.05 -0.01 0.17 0.07 14 1 0.01 -0.02 0.00 0.05 0.02 0.07 0.02 0.07 0.07 15 1 -0.03 0.03 -0.01 -0.07 0.05 -0.05 -0.06 0.05 -0.05 16 6 0.01 -0.52 -0.04 0.00 -0.31 -0.01 -0.01 -0.05 -0.02 17 1 -0.16 -0.03 -0.12 -0.07 -0.02 -0.09 -0.01 -0.07 -0.02 18 6 0.16 -0.24 0.19 -0.21 0.35 -0.27 -0.02 0.08 -0.01 19 1 0.08 0.04 0.11 -0.08 -0.10 -0.15 0.06 -0.13 0.04 43 44 45 A A A Frequencies -- 1764.1806 2727.1336 2728.9108 Red. masses -- 9.8641 1.0924 1.0864 Frc consts -- 18.0881 4.7867 4.7668 IR Inten -- 12.1586 15.5298 51.2804 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 0.01 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 1 -0.03 -0.03 -0.03 0.03 -0.05 0.04 -0.07 0.10 -0.09 6 6 0.07 -0.08 0.10 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.04 -0.04 0.00 0.04 0.01 0.00 -0.01 0.00 8 6 0.10 -0.19 0.07 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.10 0.10 -0.09 -0.02 -0.07 -0.04 -0.01 -0.03 -0.02 10 1 0.00 0.08 0.02 -0.12 0.65 0.06 -0.05 0.26 0.02 11 1 -0.03 -0.08 -0.06 0.32 0.18 0.50 0.13 0.08 0.21 12 6 -0.08 0.60 0.19 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.05 -0.47 -0.16 -0.02 0.01 -0.02 0.04 -0.01 0.05 14 1 -0.14 -0.08 -0.21 0.08 0.08 0.14 -0.22 -0.21 -0.38 15 1 0.16 -0.16 0.12 0.12 -0.15 0.08 -0.32 0.39 -0.20 16 6 0.03 -0.14 0.01 0.01 0.01 0.01 -0.02 -0.02 -0.03 17 1 -0.08 0.12 -0.05 -0.12 -0.09 -0.18 0.28 0.21 0.42 18 6 -0.08 0.12 -0.09 0.01 0.00 0.01 0.00 0.00 0.00 19 1 -0.02 -0.07 -0.06 -0.07 -0.06 -0.15 0.01 0.01 0.02 46 47 48 A A A Frequencies -- 2733.1615 2741.7369 2752.5560 Red. masses -- 1.0797 1.0714 1.0730 Frc consts -- 4.7519 4.7454 4.7897 IR Inten -- 118.4459 56.2981 47.1582 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 0.01 -0.01 0.01 0.00 0.00 0.00 0.03 -0.04 0.04 5 1 -0.11 0.15 -0.14 -0.02 0.03 -0.03 -0.41 0.58 -0.53 6 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.01 7 1 0.00 -0.04 -0.01 -0.01 0.28 0.04 0.01 -0.36 -0.05 8 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 10 1 0.00 0.03 0.00 0.02 -0.13 -0.01 0.00 -0.01 0.00 11 1 0.02 0.01 0.03 -0.05 -0.02 -0.07 0.01 0.00 0.01 12 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.04 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.18 0.17 0.31 0.00 0.00 0.00 0.01 0.01 0.02 15 1 0.28 -0.33 0.17 0.02 -0.02 0.01 -0.02 0.02 -0.01 16 6 -0.03 -0.02 -0.04 -0.01 -0.01 -0.01 0.01 0.01 0.02 17 1 0.38 0.28 0.56 0.09 0.06 0.12 -0.14 -0.10 -0.20 18 6 0.00 0.00 -0.01 0.03 0.02 0.06 0.00 0.00 0.01 19 1 0.06 0.05 0.12 -0.38 -0.31 -0.79 -0.05 -0.04 -0.10 49 50 51 A A A Frequencies -- 2765.3870 2783.6725 2792.2250 Red. masses -- 1.0776 1.0544 1.0544 Frc consts -- 4.8555 4.8138 4.8432 IR Inten -- 189.9322 221.6967 137.7990 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 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.17 0.23 -0.21 0.00 0.00 0.00 0.02 -0.03 0.03 6 6 0.00 -0.07 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.02 0.87 0.13 0.00 -0.07 -0.01 0.00 -0.05 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.03 -0.03 0.04 0.02 -0.02 0.02 10 1 -0.01 0.08 0.01 -0.08 0.58 0.08 -0.05 0.31 0.04 11 1 -0.03 -0.02 -0.05 -0.32 -0.23 -0.51 -0.17 -0.12 -0.27 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.03 0.01 0.00 -0.05 -0.02 14 1 0.01 0.01 0.02 -0.18 -0.13 -0.28 0.32 0.24 0.52 15 1 -0.02 0.02 -0.01 0.19 -0.21 0.13 -0.36 0.39 -0.24 16 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.05 -0.04 -0.08 0.00 0.00 0.00 0.02 0.01 0.03 18 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.10 0.08 0.22 -0.01 -0.01 -0.03 -0.02 -0.01 -0.03 ------------------- - 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 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 -- 1241.492442098.506132348.27072 X 0.99872 -0.03376 0.03765 Y 0.03274 0.99909 0.02735 Z -0.03854 -0.02608 0.99892 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06977 0.04127 0.03688 Rotational constants (GHZ): 1.45369 0.86001 0.76854 1 imaginary frequencies ignored. Zero-point vibrational energy 346680.0 (Joules/Mol) 82.85850 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 45.24 78.90 124.65 213.62 293.91 (Kelvin) 316.23 452.39 477.13 565.63 610.32 631.21 657.28 686.09 793.85 841.74 874.60 1033.13 1159.34 1175.00 1206.45 1310.68 1363.19 1365.76 1390.42 1425.67 1473.44 1488.96 1517.60 1594.55 1635.11 1665.08 1712.29 1817.02 1886.43 1913.32 1942.25 1982.37 2027.73 2402.11 2487.27 2527.00 2538.26 3923.73 3926.29 3932.40 3944.74 3960.31 3978.77 4005.08 4017.38 Zero-point correction= 0.132043 (Hartree/Particle) Thermal correction to Energy= 0.142529 Thermal correction to Enthalpy= 0.143474 Thermal correction to Gibbs Free Energy= 0.094734 Sum of electronic and zero-point Energies= 0.165525 Sum of electronic and thermal Energies= 0.176011 Sum of electronic and thermal Enthalpies= 0.176955 Sum of electronic and thermal Free Energies= 0.128216 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.439 38.554 102.581 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.193 Vibrational 87.661 32.593 31.123 Vibration 1 0.594 1.983 5.736 Vibration 2 0.596 1.976 4.635 Vibration 3 0.601 1.959 3.735 Vibration 4 0.618 1.904 2.692 Vibration 5 0.640 1.834 2.094 Vibration 6 0.647 1.811 1.961 Vibration 7 0.702 1.646 1.339 Vibration 8 0.714 1.612 1.252 Vibration 9 0.760 1.485 0.988 Vibration 10 0.786 1.418 0.878 Vibration 11 0.799 1.386 0.831 Vibration 12 0.815 1.346 0.775 Vibration 13 0.833 1.301 0.719 Vibration 14 0.907 1.136 0.541 Vibration 15 0.942 1.064 0.476 Vibration 16 0.967 1.015 0.436 Q Log10(Q) Ln(Q) Total Bot 0.266326D-43 -43.574586 -100.334191 Total V=0 0.144891D+18 17.161042 39.514759 Vib (Bot) 0.351360D-57 -57.454247 -132.293294 Vib (Bot) 1 0.658478D+01 0.818542 1.884762 Vib (Bot) 2 0.376791D+01 0.576101 1.326521 Vib (Bot) 3 0.237449D+01 0.375571 0.864783 Vib (Bot) 4 0.136626D+01 0.135535 0.312080 Vib (Bot) 5 0.974498D+00 -0.011219 -0.025833 Vib (Bot) 6 0.900052D+00 -0.045733 -0.105303 Vib (Bot) 7 0.599837D+00 -0.221967 -0.511097 Vib (Bot) 8 0.562863D+00 -0.249597 -0.574719 Vib (Bot) 9 0.455638D+00 -0.341380 -0.786057 Vib (Bot) 10 0.412607D+00 -0.384464 -0.885260 Vib (Bot) 11 0.394440D+00 -0.404019 -0.930288 Vib (Bot) 12 0.373290D+00 -0.427953 -0.985398 Vib (Bot) 13 0.351671D+00 -0.453863 -1.045058 Vib (Bot) 14 0.283945D+00 -0.546766 -1.258976 Vib (Bot) 15 0.259149D+00 -0.586451 -1.350354 Vib (Bot) 16 0.243648D+00 -0.613238 -1.412032 Vib (V=0) 0.191153D+04 3.281380 7.555657 Vib (V=0) 1 0.710374D+01 0.851487 1.960621 Vib (V=0) 2 0.430094D+01 0.633564 1.458834 Vib (V=0) 3 0.292656D+01 0.466358 1.073829 Vib (V=0) 4 0.195488D+01 0.291120 0.670329 Vib (V=0) 5 0.159528D+01 0.202838 0.467052 Vib (V=0) 6 0.152961D+01 0.184580 0.425012 Vib (V=0) 7 0.128090D+01 0.107515 0.247563 Vib (V=0) 8 0.125287D+01 0.097906 0.225438 Vib (V=0) 9 0.117647D+01 0.070579 0.162515 Vib (V=0) 10 0.114826D+01 0.060041 0.138250 Vib (V=0) 11 0.113685D+01 0.055705 0.128265 Vib (V=0) 12 0.112398D+01 0.050757 0.116872 Vib (V=0) 13 0.111129D+01 0.045827 0.105520 Vib (V=0) 14 0.107500D+01 0.031408 0.072320 Vib (V=0) 15 0.106317D+01 0.026602 0.061253 Vib (V=0) 16 0.105621D+01 0.023748 0.054683 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.885417D+06 5.947148 13.693814 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001280578 -0.011868574 -0.053311667 2 8 0.009909872 0.003206507 -0.001763416 3 8 0.015770821 0.008858280 0.017951129 4 6 -0.000001725 -0.000015613 -0.000022841 5 1 -0.000017410 0.000003156 0.000005693 6 6 -0.000044897 0.000022981 -0.000012151 7 1 0.000014601 0.000004851 -0.000015093 8 6 -0.000033287 0.000026718 0.000042691 9 6 0.000001387 0.000004663 -0.000009312 10 1 -0.000004158 0.000002308 0.000002078 11 1 0.000001522 0.000001283 -0.000000942 12 6 -0.000008100 -0.000010429 -0.000001945 13 6 -0.000022239 0.000014235 0.000000668 14 1 0.000006944 0.000007595 0.000001936 15 1 -0.000004778 0.000001498 0.000003548 16 6 -0.017039227 0.003031904 0.035330487 17 1 0.000001088 0.000010743 -0.000004576 18 6 -0.009831410 -0.003315485 0.001810120 19 1 0.000020417 0.000013379 -0.000006408 ------------------------------------------------------------------- Cartesian Forces: Max 0.053311667 RMS 0.009737224 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032781659 RMS 0.003557659 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 --- -0.02423 0.00061 0.00125 0.00830 0.00913 Eigenvalues --- 0.01604 0.01675 0.01768 0.01898 0.01958 Eigenvalues --- 0.02104 0.02371 0.02767 0.03447 0.04363 Eigenvalues --- 0.04381 0.04580 0.06099 0.07479 0.08292 Eigenvalues --- 0.08532 0.08592 0.09418 0.10351 0.10674 Eigenvalues --- 0.10751 0.10837 0.13100 0.14635 0.15155 Eigenvalues --- 0.17525 0.25967 0.26101 0.26780 0.26911 Eigenvalues --- 0.26991 0.27738 0.28000 0.28112 0.33644 Eigenvalues --- 0.35943 0.37500 0.39742 0.43359 0.53993 Eigenvalues --- 0.60193 0.66678 0.75298 0.762301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 A3 D7 D6 D8 1 0.51124 -0.45736 0.42643 0.42271 0.39456 D5 D11 D10 A28 D9 1 -0.05705 -0.03672 -0.03608 0.03206 -0.03198 Angle between quadratic step and forces= 79.71 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013073 RMS(Int)= 0.00250731 Iteration 2 RMS(Cart)= 0.00000249 RMS(Int)= 0.00250201 Iteration 3 RMS(Cart)= 0.00000247 RMS(Int)= 0.00249674 Iteration 4 RMS(Cart)= 0.00000246 RMS(Int)= 0.00249148 Iteration 5 RMS(Cart)= 0.00000245 RMS(Int)= 0.00248626 Iteration 6 RMS(Cart)= 0.00000244 RMS(Int)= 0.00248105 Iteration 7 RMS(Cart)= 0.00000243 RMS(Int)= 0.00247587 Iteration 8 RMS(Cart)= 0.00000242 RMS(Int)= 0.00247071 Iteration 9 RMS(Cart)= 0.00000241 RMS(Int)= 0.00246557 Iteration 10 RMS(Cart)= 0.00000240 RMS(Int)= 0.00246046 Iteration 11 RMS(Cart)= 0.00000239 RMS(Int)= 0.00245536 Iteration 12 RMS(Cart)= 0.00000238 RMS(Int)= 0.00245029 Iteration 13 RMS(Cart)= 0.00000237 RMS(Int)= 0.00244524 Iteration 14 RMS(Cart)= 0.00000236 RMS(Int)= 0.00244021 Iteration 15 RMS(Cart)= 0.00000235 RMS(Int)= 0.00243521 Iteration 16 RMS(Cart)= 0.00000234 RMS(Int)= 0.00243022 Iteration 17 RMS(Cart)= 0.00000233 RMS(Int)= 0.00242526 Iteration 18 RMS(Cart)= 0.00000232 RMS(Int)= 0.00242031 Iteration 19 RMS(Cart)= 0.00000231 RMS(Int)= 0.00241539 Iteration 20 RMS(Cart)= 0.00000230 RMS(Int)= 0.00241049 Iteration 21 RMS(Cart)= 0.00000229 RMS(Int)= 0.00240561 Iteration 22 RMS(Cart)= 0.00000228 RMS(Int)= 0.00240075 Iteration 23 RMS(Cart)= 0.00000227 RMS(Int)= 0.00239591 Iteration 24 RMS(Cart)= 0.00000226 RMS(Int)= 0.00239109 Iteration 25 RMS(Cart)= 0.00000225 RMS(Int)= 0.00238629 Iteration 26 RMS(Cart)= 0.00000224 RMS(Int)= 0.00238151 Iteration 27 RMS(Cart)= 0.00000223 RMS(Int)= 0.00237675 Iteration 28 RMS(Cart)= 0.00000222 RMS(Int)= 0.00237201 Iteration 29 RMS(Cart)= 0.00000221 RMS(Int)= 0.00236729 Iteration 30 RMS(Cart)= 0.00000221 RMS(Int)= 0.00236259 Iteration 31 RMS(Cart)= 0.00000220 RMS(Int)= 0.00235790 Iteration 32 RMS(Cart)= 0.00000219 RMS(Int)= 0.00235324 Iteration 33 RMS(Cart)= 0.00000218 RMS(Int)= 0.00234860 Iteration 34 RMS(Cart)= 0.00000217 RMS(Int)= 0.00234397 Iteration 35 RMS(Cart)= 0.00000216 RMS(Int)= 0.00233937 Iteration 36 RMS(Cart)= 0.00000215 RMS(Int)= 0.00233478 Iteration 37 RMS(Cart)= 0.00000214 RMS(Int)= 0.00233021 Iteration 38 RMS(Cart)= 0.00000213 RMS(Int)= 0.00232566 Iteration 39 RMS(Cart)= 0.00000213 RMS(Int)= 0.00232113 Iteration 40 RMS(Cart)= 0.00000212 RMS(Int)= 0.00231661 Iteration 41 RMS(Cart)= 0.00000211 RMS(Int)= 0.00231212 Iteration 42 RMS(Cart)= 0.00000210 RMS(Int)= 0.00230764 Iteration 43 RMS(Cart)= 0.00000209 RMS(Int)= 0.00230318 Iteration 44 RMS(Cart)= 0.00000208 RMS(Int)= 0.00229874 Iteration 45 RMS(Cart)= 0.00000208 RMS(Int)= 0.00229432 Iteration 46 RMS(Cart)= 0.00000207 RMS(Int)= 0.00228991 Iteration 47 RMS(Cart)= 0.00000206 RMS(Int)= 0.00228552 Iteration 48 RMS(Cart)= 0.00000205 RMS(Int)= 0.00228115 Iteration 49 RMS(Cart)= 0.00000204 RMS(Int)= 0.00227680 Iteration 50 RMS(Cart)= 0.00000203 RMS(Int)= 0.00227246 Iteration 51 RMS(Cart)= 0.00000203 RMS(Int)= 0.00226814 Iteration 52 RMS(Cart)= 0.00000202 RMS(Int)= 0.00226383 Iteration 53 RMS(Cart)= 0.00000201 RMS(Int)= 0.00225955 Iteration 54 RMS(Cart)= 0.00000200 RMS(Int)= 0.00225528 Iteration 55 RMS(Cart)= 0.00000199 RMS(Int)= 0.00225103 Iteration 56 RMS(Cart)= 0.00000199 RMS(Int)= 0.00224679 Iteration 57 RMS(Cart)= 0.00000198 RMS(Int)= 0.00224257 Iteration 58 RMS(Cart)= 0.00000197 RMS(Int)= 0.00223837 Iteration 59 RMS(Cart)= 0.00000196 RMS(Int)= 0.00223418 Iteration 60 RMS(Cart)= 0.00000196 RMS(Int)= 0.00223001 Iteration 61 RMS(Cart)= 0.00000195 RMS(Int)= 0.00222585 Iteration 62 RMS(Cart)= 0.00000194 RMS(Int)= 0.00222171 Iteration 63 RMS(Cart)= 0.00000193 RMS(Int)= 0.00221759 Iteration 64 RMS(Cart)= 0.00000193 RMS(Int)= 0.00221348 Iteration 65 RMS(Cart)= 0.00000192 RMS(Int)= 0.00220939 Iteration 66 RMS(Cart)= 0.00000191 RMS(Int)= 0.00220531 Iteration 67 RMS(Cart)= 0.00000190 RMS(Int)= 0.00220125 Iteration 68 RMS(Cart)= 0.00000190 RMS(Int)= 0.00219721 Iteration 69 RMS(Cart)= 0.00000189 RMS(Int)= 0.00219318 Iteration 70 RMS(Cart)= 0.00000188 RMS(Int)= 0.00218916 Iteration 71 RMS(Cart)= 0.00000188 RMS(Int)= 0.00218516 Iteration 72 RMS(Cart)= 0.00000187 RMS(Int)= 0.00218118 Iteration 73 RMS(Cart)= 0.00000186 RMS(Int)= 0.00217721 Iteration 74 RMS(Cart)= 0.00000186 RMS(Int)= 0.00217325 Iteration 75 RMS(Cart)= 0.00000185 RMS(Int)= 0.00216931 Iteration 76 RMS(Cart)= 0.00000184 RMS(Int)= 0.00216539 Iteration 77 RMS(Cart)= 0.00000183 RMS(Int)= 0.00216148 Iteration 78 RMS(Cart)= 0.00000183 RMS(Int)= 0.00215758 Iteration 79 RMS(Cart)= 0.00000182 RMS(Int)= 0.00215370 Iteration 80 RMS(Cart)= 0.00000181 RMS(Int)= 0.00214983 Iteration 81 RMS(Cart)= 0.00000181 RMS(Int)= 0.00214598 Iteration 82 RMS(Cart)= 0.00000180 RMS(Int)= 0.00214214 Iteration 83 RMS(Cart)= 0.00000179 RMS(Int)= 0.00213832 Iteration 84 RMS(Cart)= 0.00000179 RMS(Int)= 0.00213450 Iteration 85 RMS(Cart)= 0.00000178 RMS(Int)= 0.00213071 Iteration 86 RMS(Cart)= 0.00000177 RMS(Int)= 0.00212692 Iteration 87 RMS(Cart)= 0.00000177 RMS(Int)= 0.00212316 Iteration 88 RMS(Cart)= 0.00000176 RMS(Int)= 0.00211940 Iteration 89 RMS(Cart)= 0.00000176 RMS(Int)= 0.00211566 Iteration 90 RMS(Cart)= 0.00000175 RMS(Int)= 0.00211193 Iteration 91 RMS(Cart)= 0.00000174 RMS(Int)= 0.00210822 Iteration 92 RMS(Cart)= 0.00000174 RMS(Int)= 0.00210452 Iteration 93 RMS(Cart)= 0.00000173 RMS(Int)= 0.00210083 Iteration 94 RMS(Cart)= 0.00000172 RMS(Int)= 0.00209715 Iteration 95 RMS(Cart)= 0.00000172 RMS(Int)= 0.00209349 Iteration 96 RMS(Cart)= 0.00000171 RMS(Int)= 0.00208984 Iteration 97 RMS(Cart)= 0.00000171 RMS(Int)= 0.00208621 Iteration 98 RMS(Cart)= 0.00000170 RMS(Int)= 0.00208259 Iteration 99 RMS(Cart)= 0.00000169 RMS(Int)= 0.00207898 Iteration100 RMS(Cart)= 0.00000169 RMS(Int)= 0.00207538 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 2.41D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00011764 RMS(Int)= 0.00225719 Iteration 2 RMS(Cart)= 0.00007420 RMS(Int)= 0.00209696 Iteration 3 RMS(Cart)= 0.00007435 RMS(Int)= 0.00193640 Iteration 4 RMS(Cart)= 0.00007487 RMS(Int)= 0.00177471 Iteration 5 RMS(Cart)= 0.00007560 RMS(Int)= 0.00161146 Iteration 6 RMS(Cart)= 0.00007657 RMS(Int)= 0.00144611 Iteration 7 RMS(Cart)= 0.00007784 RMS(Int)= 0.00127801 Iteration 8 RMS(Cart)= 0.00007977 RMS(Int)= 0.00110575 Iteration 9 RMS(Cart)= 0.00008195 RMS(Int)= 0.00092881 Iteration 10 RMS(Cart)= 0.00008554 RMS(Int)= 0.00074427 Iteration 11 RMS(Cart)= 0.00008979 RMS(Int)= 0.00055079 Iteration 12 RMS(Cart)= 0.00009627 RMS(Int)= 0.00034439 Iteration 13 RMS(Cart)= 0.00010505 RMS(Int)= 0.00012897 Iteration 14 RMS(Cart)= 0.00006592 RMS(Int)= 0.00001109 Iteration 15 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000236 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ITry= 2 IFail=0 DXMaxC= 8.50D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75958 0.00086 0.00000 -0.00009 -0.00008 2.75950 R2 2.72566 -0.00004 0.00000 -0.00005 -0.00005 2.72561 R3 4.53534 0.03278 0.00000 0.00000 0.00000 4.53534 R4 4.63088 0.01328 0.00000 0.00000 0.00000 4.63088 R5 2.05591 -0.00001 0.00000 -0.00003 -0.00002 2.05588 R6 2.74516 0.00009 0.00000 0.00005 0.00004 2.74521 R7 2.56398 -0.00017 0.00000 0.00006 0.00005 2.56404 R8 2.05342 0.00000 0.00000 0.00000 0.00000 2.05342 R9 2.55340 0.00015 0.00000 -0.00008 -0.00007 2.55333 R10 2.53704 0.00001 0.00000 0.00000 0.00000 2.53704 R11 2.81069 0.00014 0.00000 -0.00006 -0.00006 2.81063 R12 2.78848 0.00003 0.00000 0.00007 0.00007 2.78854 R13 2.04037 0.00000 0.00000 0.00001 0.00001 2.04038 R14 2.04078 0.00000 0.00000 0.00001 0.00001 2.04079 R15 2.53638 0.00002 0.00000 0.00004 0.00003 2.53642 R16 2.79635 0.00002 0.00000 -0.00001 -0.00001 2.79634 R17 2.03658 0.00001 0.00000 0.00004 0.00004 2.03662 R18 2.04079 0.00000 0.00000 0.00001 0.00001 2.04080 R19 2.07019 0.00000 0.00000 -0.00002 -0.00002 2.07017 R20 2.06345 -0.00001 0.00000 -0.00006 -0.00006 2.06340 A1 1.88680 0.00357 0.00000 -0.00002 -0.00001 1.88679 A2 1.25480 -0.00357 0.00000 0.00002 0.00001 1.25481 A3 3.14118 0.00003 0.00000 0.00044 0.00039 3.14157 A4 2.49157 0.00218 0.00000 0.00058 0.00051 2.49208 A5 2.05869 0.00006 0.00000 -0.00004 -0.00003 2.05866 A6 2.13368 0.00019 0.00000 0.00000 0.00000 2.13368 A7 2.08643 -0.00024 0.00000 0.00003 0.00003 2.08646 A8 2.06119 0.00003 0.00000 -0.00002 -0.00001 2.06117 A9 2.08562 0.00015 0.00000 -0.00004 -0.00003 2.08558 A10 2.13251 -0.00014 0.00000 -0.00002 -0.00002 2.13249 A11 2.14827 0.00004 0.00000 0.00000 0.00000 2.14827 A12 2.10571 0.00005 0.00000 -0.00001 -0.00001 2.10570 A13 2.02920 -0.00009 0.00000 0.00002 0.00001 2.02922 A14 2.15913 0.00000 0.00000 0.00003 0.00003 2.15916 A15 2.15229 0.00000 0.00000 -0.00001 -0.00001 2.15228 A16 1.97172 0.00000 0.00000 -0.00002 -0.00002 1.97170 A17 2.15517 0.00000 0.00000 -0.00014 -0.00013 2.15504 A18 2.02170 -0.00001 0.00000 0.00002 0.00002 2.02172 A19 2.10608 0.00001 0.00000 0.00011 0.00010 2.10619 A20 2.16257 0.00000 0.00000 0.00000 0.00000 2.16257 A21 2.15329 0.00000 0.00000 0.00002 0.00002 2.15331 A22 1.96720 0.00000 0.00000 -0.00003 -0.00003 1.96718 A23 1.76620 -0.00089 0.00000 0.00173 0.00156 1.76776 A24 1.64660 -0.00093 0.00000 -0.00090 -0.00081 1.64579 A25 1.56590 0.00120 0.00000 -0.00037 -0.00033 1.56556 A26 2.13093 0.00033 0.00000 -0.00026 -0.00023 2.13070 A27 2.09485 -0.00004 0.00000 0.00007 0.00007 2.09492 A28 2.01423 -0.00008 0.00000 0.00001 0.00001 2.01424 A29 1.43525 0.00138 0.00000 -0.00135 -0.00122 1.43403 A30 1.30135 0.00136 0.00000 0.00201 0.00181 1.30316 A31 2.05111 -0.00223 0.00000 -0.00100 -0.00089 2.05022 A32 2.14985 -0.00004 0.00000 -0.00013 -0.00012 2.14973 A33 2.11002 0.00001 0.00000 0.00021 0.00018 2.11020 A34 2.02200 -0.00002 0.00000 -0.00006 -0.00005 2.02195 D1 3.04791 0.00007 0.00000 0.00938 0.00845 3.05636 D2 -0.09412 0.00010 0.00000 0.00985 0.00886 -0.08526 D3 1.09724 -0.00011 0.00000 -0.00542 -0.00488 1.09236 D4 -1.06577 0.00001 0.00000 -0.00528 -0.00475 -1.07053 D5 -3.08096 0.00002 0.00000 -0.00524 -0.00471 -3.08568 D6 2.68313 -0.00008 0.00000 -0.00727 -0.00655 2.67659 D7 0.52012 0.00004 0.00000 -0.00713 -0.00642 0.51370 D8 -1.49507 0.00006 0.00000 -0.00709 -0.00638 -1.50145 D9 -0.93490 0.00062 0.00000 -0.01107 -0.00996 -0.94486 D10 1.29276 -0.00057 0.00000 -0.01138 -0.01024 1.28252 D11 -3.04470 0.00022 0.00000 -0.01044 -0.00940 -3.05410 D12 -0.04257 0.00076 0.00000 -0.00117 -0.00106 -0.04362 D13 -3.09186 0.00033 0.00000 -0.00027 -0.00024 -3.09210 D14 3.00087 0.00081 0.00000 -0.00131 -0.00118 2.99970 D15 -0.04842 0.00038 0.00000 -0.00040 -0.00036 -0.04878 D16 1.57786 0.00119 0.00000 0.00090 0.00081 1.57867 D17 -2.91757 -0.00045 0.00000 0.00090 0.00081 -2.91676 D18 -0.10178 0.00032 0.00000 0.00028 0.00025 -0.10153 D19 -1.46121 0.00115 0.00000 0.00104 0.00094 -1.46026 D20 0.32655 -0.00049 0.00000 0.00104 0.00094 0.32749 D21 -3.14085 0.00027 0.00000 0.00042 0.00038 -3.14047 D22 0.94227 0.00251 0.00000 0.00102 0.00091 0.94318 D23 -0.20590 -0.00031 0.00000 -0.00055 -0.00050 -0.20640 D24 2.99313 0.00073 0.00000 -0.00093 -0.00084 2.99229 D25 -2.10311 0.00205 0.00000 0.00196 0.00176 -2.10134 D26 3.03191 -0.00077 0.00000 0.00039 0.00035 3.03226 D27 -0.05224 0.00026 0.00000 0.00001 0.00001 -0.05224 D28 -0.00276 0.00015 0.00000 -0.00032 -0.00029 -0.00305 D29 3.12812 0.00016 0.00000 -0.00010 -0.00009 3.12803 D30 3.13980 -0.00016 0.00000 -0.00009 -0.00008 3.13972 D31 -0.01251 -0.00016 0.00000 0.00013 0.00012 -0.01238 D32 0.11058 -0.00071 0.00000 0.00058 0.00052 0.11110 D33 -3.05369 -0.00081 0.00000 0.00007 0.00006 -3.05363 D34 -3.03194 -0.00041 0.00000 0.00035 0.00031 -3.03162 D35 0.08698 -0.00051 0.00000 -0.00016 -0.00014 0.08683 D36 2.10166 -0.00225 0.00000 0.00068 0.00062 2.10228 D37 -2.96622 0.00066 0.00000 0.00060 0.00053 -2.96569 D38 0.12060 -0.00032 0.00000 0.00097 0.00087 0.12147 D39 -1.03904 -0.00254 0.00000 0.00091 0.00082 -1.03822 D40 0.17627 0.00037 0.00000 0.00082 0.00074 0.17700 D41 -3.02009 -0.00062 0.00000 0.00119 0.00107 -3.01902 D42 3.13258 -0.00005 0.00000 0.00000 0.00000 3.13258 D43 0.00932 -0.00005 0.00000 0.00005 0.00005 0.00937 D44 0.01472 0.00006 0.00000 0.00053 0.00048 0.01520 D45 -3.10854 0.00006 0.00000 0.00059 0.00053 -3.10801 D46 1.51309 -0.00109 0.00000 0.00070 0.00062 1.51372 D47 -0.33888 0.00053 0.00000 -0.00072 -0.00065 -0.33953 D48 3.11453 -0.00020 0.00000 -0.00014 -0.00013 3.11440 D49 -1.65049 -0.00119 0.00000 0.00020 0.00018 -1.65031 D50 2.78073 0.00043 0.00000 -0.00122 -0.00110 2.77963 D51 -0.04905 -0.00030 0.00000 -0.00064 -0.00058 -0.04963 Item Value Threshold Converged? 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LINCOLN (1848) 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 17:53:58 2018.